From f799f9f6ebee9673430c6aee43e987136210c394 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 31 Jan 2023 15:09:55 +0200 Subject: [PATCH 1/5] First version of flux diagram with Cantera --- Flux diagram/background_script.py | 91 + Flux diagram/chem_annotated.cti | 8201 +++++++++++++++++ .../cte_replace_labels_to_smiles v2.ipynb | 495 + Flux diagram/species_dictionary.txt | 843 ++ 4 files changed, 9630 insertions(+) create mode 100755 Flux diagram/background_script.py create mode 100755 Flux diagram/chem_annotated.cti create mode 100755 Flux diagram/cte_replace_labels_to_smiles v2.ipynb create mode 100755 Flux diagram/species_dictionary.txt diff --git a/Flux diagram/background_script.py b/Flux diagram/background_script.py new file mode 100755 index 0000000..01280d6 --- /dev/null +++ b/Flux diagram/background_script.py @@ -0,0 +1,91 @@ +import argparse +import os +import yaml + +from rmgpy.chemkin import load_species_dictionary +from rmgpy.molecule.draw import MoleculeDrawer + +def parse_command_line_arguments(command_line_args=None): + """ + Parse command-line arguments. + + Args: + command_line_args: The command line arguments. + + Returns: + The parsed command-line arguments by key words. + """ + + parser = argparse.ArgumentParser(description='desc') + parser.add_argument('file', metavar='FILE', type=str, nargs=1, + help='a file describing the job to execute') + + args = parser.parse_args(command_line_args) + args.file = args.file[0] + + return args + + +def dict_species(path_species_dict): + """ + This fucn creates an output.yml file of cantera_labels as keys + and smiles as values. + After that, it creates a folder of images of the species of pdf format (high resolution) + The name of the images are {smiles}.pdf + """ + #######output.yml####### + dir_name=os.path.dirname(path_species_dict) + species_dict=load_species_dictionary(path_species_dict) + #generate_resonance_structures=False) + dict_label_smiles={species.label: species.molecule[0].to_smiles() for species in species_dict.values()} + + path_output_yml=os.path.join(dir_name,"output.yml") + yaml_str = yaml.dump(data=dict_label_smiles) + with open(path_output_yml, 'w') as f: + f.write(yaml_str) + + #######species images####### + if not os.path.exists(os.path.join(os.path.abspath(''),"images")): #check whether images folder exists + images_path=os.path.join(os.path.abspath(''),'images') + os.mkdir(images_path) + os.chdir(images_path) + + else: #images folder exists + if "images" not in os.getcwd(): #can be Flux diagram folder or species_dictionary.txt file inside Flux folder -> check the 2 options + if "species_dictionary" in os.getcwd(): + os.chdir(os.path.join(os.chdir("../"),"images")) + else: + os.chdir(os.path.join(os.getcwd(),"images")) + else: + pass #we are probably in the right filder of images + + print("the images path: ",os.path.abspath('')) + + for specie in species_dict.values(): + molecule=specie.molecule[0] + smiles=molecule.to_smiles() + if smiles != "[Ne]" and smiles != "[Ar]": #avoid parenthesis for elements - keep convention with Cantera + MoleculeDrawer().draw(molecule, file_format='pdf', target=f'{smiles}.pdf') + else: + if smiles=="[Ne]": + MoleculeDrawer().draw(molecule, file_format='pdf', target='Ne.pdf') + else: + MoleculeDrawer().draw(molecule, file_format='pdf', target='Ar.pdf') + + +def main(): + """ + The main ARC executable function + """ + args = parse_command_line_arguments() + + if "images" in os.getcwd(): + os.chdir("../") #go back one folder back in current working dir path + + path=os.path.normpath(os.getcwd() ) + path_species_dict = os.path.join(path,'species_dictionary.txt') + + dict_species(path_species_dict) + +if __name__ == '__main__': + main() diff --git a/Flux diagram/chem_annotated.cti b/Flux diagram/chem_annotated.cti new file mode 100755 index 0000000..cabd417 --- /dev/null +++ b/Flux diagram/chem_annotated.cti @@ -0,0 +1,8201 @@ +units(length='cm', time='s', quantity='mol', act_energy='kcal/mol') + +ideal_gas(name='gas', + elements="H D T C Ci O Oi N Ne Ar He Si S F Cl Br I X", + species="""Ar Ne CC1=CC=C(C)O1 [O][O] + [H] [H][H] [OH] [O] + O [O]O C#CC=C C#C[C]=C + C#CC#C C#C C=C [CH3] + [CH]=O C[C]=O [CH]=C C=O + C=C=O [C-]#[O+] CC C[CH2] + [CH]=C=O [CH]=C[O] [C]#C [CH]=C=C + [CH2]C=C C=CC [CH]=CC=C C=[C]C=C + C1=CCC=C1 [CH2]C=CC=C OC1=CC=C[CH]1 C=CC=C[C]=O + [CH]1C=CCC1 O=C1C=C[CH]C1 [CH]1C=CC1 CC1=CC=CO1 + C[C]=CC=C(C)[O] CC12C=CC1(C)O2 C=C1C=CC(C)O1 C=C1C=C[C](C)O1 + CC(=O)C1C=C1C C[C]=CC=C[O] [CH2]C=CC=C(C)[O] C=C([O])[CH]C=CC + C=C1OC1C=CC CC1C=CC(=O)C1 C=C1C=C[CH]O1 CC=CC=C1CO1 + CC=CC1CC1=O [CH2]C=CC(C)[C]=O CC1C=CCC1=O [O]C1=CCC=C1 + O=C1C2[CH]CC12 O=C1[CH]C2CC12 C=[C]C=CC=O [CH2]C1C=C1 + [CH]1C2CC12 CC=CC=C(C)[O] [CH]=CC(C)=O C=C([O])C=CCC + [CH2]C1=CCC(=C)O1 C=C1CC2C[C]2O1 C=C1O[C]2CC1C2 [CH2]C(=O)C=C + O=C1[CH]CC1 [CH]=C([O])C#C C#CC=C=O [CH]=C=C1[CH]O1""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Element data +#------------------------------------------------------------------------------- + +element(symbol='Ci', atomic_mass=13.003) +element(symbol='D', atomic_mass=2.014) +element(symbol='Oi', atomic_mass=17.999) +element(symbol='T', atomic_mass=3.016) +element(symbol='X', atomic_mass=195.083) +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='Ar', + atoms='Ar:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967000E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967000E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.501)) + +species(name='Ne', + atoms='Ne:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 3.35532000E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 3.35532000E+00])), + transport=gas_transport(geom='atom', + diam=3.758, + well_depth=148.6)) + +species(name='CC1=CC=C(C)O1', + atoms='C:6 H:8 O:1', + thermo=(NASA([100.00, 1161.10], + [ 1.99133396E+00, 3.54232549E-02, 1.19151728E-05, + -2.89684283E-08, 1.01551786E-11, -1.56499619E+04, + 2.05319392E+01]), + NASA([1161.10, 5000.00], + [ 8.48466144E+00, 3.48738198E-02, -1.55637920E-05, + 2.99410035E-09, -2.11585278E-13, -1.86286970E+04, + -1.80983687E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.234, + well_depth=459.324)) + +species(name='[O][O]', + atoms='O:2', + thermo=(NASA([100.00, 1074.55], + [ 3.53732243E+00, -1.21571654E-03, 5.31620277E-06, + -4.89446463E-09, 1.45846270E-12, -1.03858849E+03, + 4.68368181E+00]), + NASA([1074.55, 5000.00], + [ 3.15382078E+00, 1.67804376E-03, -7.69974267E-07, + 1.51275469E-10, -1.08782420E-14, -1.04081727E+03, + 6.16755850E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8)) + +species(name='[H]', + atoms='H:1', + thermo=(NASA([100.00, 4101.03], + [ 2.50000000E+00, 1.56839909E-13, -2.12371896E-16, + 9.39504946E-20, -1.27958334E-23, 2.54742178E+04, + -4.44972896E-01]), + NASA([4101.03, 5000.00], + [ 2.49999696E+00, 2.82830243E-09, -9.83483362E-13, + 1.51619205E-16, -8.74287095E-21, 2.54742204E+04, + -4.44953778E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0)) + +species(name='[H][H]', + atoms='H:2', + thermo=(NASA([100.00, 1959.10], + [ 3.43536477E+00, 2.12704667E-04, -2.78612148E-07, + 3.40257051E-10, -7.76006950E-14, -1.03135988E+03, + -3.90841983E+00]), + NASA([1959.10, 5000.00], + [ 2.78809738E+00, 5.87729871E-04, 1.58968784E-07, + -5.52655469E-11, 4.34250082E-15, -5.96103883E+02, + 1.13138407E-01])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0)) + +species(name='[OH]', + atoms='H:1 O:1', + thermo=(NASA([100.00, 1145.75], + [ 3.51456802E+00, 2.92776204E-05, -5.32164197E-07, + 1.01949126E-09, -3.85945553E-13, 3.41425420E+03, + 2.10434892E+00]), + NASA([1145.75, 5000.00], + [ 3.07193997E+00, 6.04015429E-04, -1.39781437E-08, + -2.13446439E-11, 2.48065934E-15, 3.57938669E+03, + 4.57799915E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0)) + +species(name='[O]', + atoms='O:1', + thermo=(NASA([100.00, 4101.03], + [ 2.50000000E+00, 1.56839909E-13, -2.12371896E-16, + 9.39504946E-20, -1.27958334E-23, 2.92302441E+04, + 5.12616427E+00]), + NASA([4101.03, 5000.00], + [ 2.49999696E+00, 2.82830243E-09, -9.83483362E-13, + 1.51619205E-16, -8.74287095E-21, 2.92302467E+04, + 5.12618339E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0)) + +species(name='O', + atoms='H:2 O:1', + thermo=(NASA([100.00, 1130.24], + [ 4.05763610E+00, -7.87938872E-04, 2.90878480E-06, + -1.47520039E-09, 2.12847508E-13, -3.02815866E+04, + -3.11365027E-01]), + NASA([1130.24, 5000.00], + [ 2.84324866E+00, 2.75108838E-03, -7.81033120E-07, + 1.07244016E-10, -5.79395309E-15, -2.99586120E+04, + 5.91043012E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.402, + dipole=1.844, + rot_relax=4.0)) + +species(name='[O]O', + atoms='H:1 O:2', + thermo=(NASA([100.00, 923.91], + [ 4.02955995E+00, -2.63985117E-03, 1.52230260E-05, + -1.71671348E-08, 6.26738127E-12, 3.22677278E+02, + 4.84427976E+00]), + NASA([923.91, 5000.00], + [ 4.15133246E+00, 1.91146027E-03, -4.11274217E-07, + 6.34957042E-11, -4.86384883E-15, 8.34207827E+01, + 3.09340763E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0)) + +species(name='C#CC=C', + atoms='C:4 H:4', + thermo=(NASA([100.00, 955.23], + [ 2.87088212E+00, 1.82036444E-02, 1.06732727E-05, + -2.72521678E-08, 1.19491048E-11, 3.30238430E+04, + 1.12932623E+01]), + NASA([955.23, 5000.00], + [ 8.52636024E+00, 1.08964396E-02, -3.56581320E-06, + 6.31283494E-10, -4.51924310E-14, 3.11963073E+04, + -1.96425769E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.18, + well_depth=357.002, + rot_relax=1.0)) + +species(name='C#C[C]=C', + atoms='C:4 H:3', + thermo=(NASA([100.00, 841.13], + [ 2.59158211E+00, 3.24210827E-02, -4.06216928E-05, + 2.88907106E-08, -8.35932509E-12, 5.78501984E+04, + 1.24990333E+01]), + NASA([841.13, 5000.00], + [ 6.74048008E+00, 1.26892219E-02, -5.43045064E-06, + 9.96207551E-10, -6.78094101E-14, 5.71523077E+04, + -6.79883713E+00])), + transport=gas_transport(geom='nonlinear', + diam=5.18, + well_depth=357.002, + rot_relax=1.0)) + +species(name='C#CC#C', + atoms='C:4 H:2', + thermo=(NASA([100.00, 1061.12], + [ 2.01411631E+00, 3.10619653E-02, -3.68578710E-05, + 2.21631863E-08, -5.16370522E-12, 5.35900904E+04, + 1.03657989E+01]), + NASA([1061.12, 5000.00], + [ 8.53383601E+00, 6.48510838E-03, -2.11585428E-06, + 3.35827372E-10, -2.11540270E-14, 5.22064556E+04, + -2.14748331E+01])), + transport=gas_transport(geom='linear', + diam=5.18, + well_depth=357.002, + rot_relax=1.0)) + +species(name='C#C', + atoms='C:2 H:2', + thermo=(NASA([100.00, 962.79], + [ 3.11333122E+00, 6.02044110E-03, 5.33083838E-06, + -1.10300462E-08, 4.62891228E-12, 2.62179840E+04, + 4.37934056E+00]), + NASA([962.79, 5000.00], + [ 5.02073654E+00, 4.22477391E-03, -1.42004277E-06, + 2.56114972E-10, -1.84553060E-14, 2.55666360E+04, + -6.22565596E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.001, + rot_relax=2.5)) + +species(name='C=C', + atoms='C:2 H:4', + thermo=(NASA([100.00, 979.35], + [ 3.97471641E+00, -4.75844716E-03, 4.16783925E-05, + -4.51392723E-08, 1.54224851E-11, 4.91540744E+03, + 3.62430717E+00]), + NASA([979.35, 5000.00], + [ 3.55660475E+00, 1.10627487E-02, -4.17019213E-06, + 7.85587085E-10, -5.70061091E-14, 4.32046545E+03, + 2.17720235E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.971, + well_depth=280.801, + rot_relax=1.5)) + +species(name='[CH3]', + atoms='C:1 H:3', + thermo=(NASA([100.00, 697.66], + [ 3.96043154E+00, 5.92933161E-04, 8.78577868E-06, + -9.88034016E-09, 3.63236227E-12, 1.64218817E+04, + 3.39863654E-01]), + NASA([697.66, 5000.00], + [ 3.09511239E+00, 5.55429763E-03, -1.88158781E-06, + 3.13334818E-10, -2.05195008E-14, 1.65426190E+04, + 4.20297598E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.8, + well_depth=144.001)) + +species(name='[CH]=O', + atoms='C:1 H:1 O:1', + thermo=(NASA([100.00, 1112.12], + [ 4.05936001E+00, -1.73841827E-03, 9.14965735E-06, + -8.01113041E-09, 2.25730008E-12, 3.84377635E+03, + 3.32451171E+00]), + NASA([1112.12, 5000.00], + [ 3.05138798E+00, 4.11702171E-03, -1.75584045E-06, + 3.29297301E-10, -2.29169528E-14, 3.93006764E+03, + 7.67449462E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.002)) + +species(name='C[C]=O', + atoms='C:2 H:3 O:1', + thermo=(NASA([100.00, 1011.57], + [ 3.63677942E+00, 4.50842228E-03, 1.80295641E-05, + -2.25970781E-08, 7.88628654E-12, -2.54495153E+03, + 9.39482470E+00]), + NASA([1011.57, 5000.00], + [ 4.39399803E+00, 1.04823730E-02, -4.12727485E-06, + 7.69397452E-10, -5.45059539E-14, -3.15699295E+03, + 3.46498549E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.001, + rot_relax=2.0)) + +species(name='[CH]=C', + atoms='C:2 H:3', + thermo=(NASA([100.00, 956.68], + [ 3.83147535E+00, -7.47622097E-04, 2.72395055E-05, + -3.26064194E-08, 1.18618541E-11, 3.44534839E+04, + 5.55908259E+00]), + NASA([956.68, 5000.00], + [ 4.81082816E+00, 6.59346181E-03, -2.20134354E-06, + 4.04599430E-10, -2.98100705E-14, 3.37427722E+04, + -1.85747468E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.001, + rot_relax=1.0)) + +species(name='C=O', + atoms='C:1 H:2 O:1', + thermo=(NASA([100.00, 1070.45], + [ 4.12927222E+00, -4.08394602E-03, 2.03227061E-05, + -1.83521409E-08, 5.37964035E-12, -1.44294637E+04, + 3.22420549E+00]), + NASA([1070.45, 5000.00], + [ 2.21175606E+00, 7.94260439E-03, -3.34190089E-06, + 6.28464499E-10, -4.40425783E-14, -1.42974594E+04, + 1.13047194E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.002, + rot_relax=2.0)) + +species(name='C=C=O', + atoms='C:2 H:2 O:1', + thermo=(NASA([100.00, 954.86], + [ 3.48301857E+00, 8.32989638E-03, 5.93418598E-06, + -1.33939536E-08, 5.73133650E-12, -7.31353165E+03, + 6.51898212E+00]), + NASA([954.86, 5000.00], + [ 5.88245502E+00, 5.80172731E-03, -1.91265881E-06, + 3.35917336E-10, -2.37397920E-14, -8.11472991E+03, + -6.74200970E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.001, + rot_relax=2.0)) + +species(name='[C-]#[O+]', + atoms='C:1 O:1', + 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1.22518000E+01]), + NASA([386.09, 3000.00], + [-1.68489000E+00, 6.19749000E-02, -3.88701000E-05, + 1.17260000E-08, -1.36200000E-12, -1.47626000E+04, + 3.40580000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.392, + well_depth=492.192)) + +species(name='[O]C1=CCC=C1', + atoms='C:5 H:5 O:1', + thermo=(NASA([10.00, 575.34], + [ 4.09451000E+00, -9.15015000E-03, 1.79571000E-04, + -3.12069000E-07, 1.73009000E-10, 7.22583000E+03, + 1.05421000E+01]), + NASA([575.34, 3000.00], + [ 2.12911000E-01, 4.42312000E-02, -2.84177000E-05, + 8.67174000E-09, -1.00915000E-12, 7.23562000E+03, + 2.33263000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.38, + well_depth=480.893)) + +species(name='O=C1C2[CH]CC12', + atoms='C:5 H:5 O:1', + thermo=(NASA([10.00, 575.36], + [ 4.09468000E+00, -9.16466000E-03, 1.79636000E-04, + -3.12171000E-07, 1.73062000E-10, 6.95882000E+03, + 1.05419000E+01]), + NASA([575.36, 3000.00], + [ 2.12275000E-01, 4.42330000E-02, -2.84193000E-05, + 8.67230000E-09, -1.00922000E-12, 6.96851000E+03, + 2.33279000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.074, + well_depth=463.944)) + +species(name='O=C1[CH]C2CC12', + atoms='C:5 H:5 O:1', + thermo=(NASA([10.00, 573.39], + [ 4.10762000E+00, -1.05455000E-02, 1.94618000E-04, + -3.44418000E-07, 1.93815000E-10, 2.39024000E+04, + 1.11892000E+01]), + NASA([573.39, 3000.00], + [ 6.92858000E-01, 4.40546000E-02, -2.87346000E-05, + 8.88585000E-09, -1.04472000E-12, 2.37880000E+04, + 2.13522000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.074, + well_depth=463.944)) + +species(name='C=[C]C=CC=O', + atoms='C:5 H:5 O:1', + thermo=(NASA([10.00, 550.76], + [ 3.74937000E+00, 2.15396000E-02, 4.88611000E-05, + -1.12111000E-07, 6.73771000E-11, 1.93365000E+04, + 1.10170000E+01]), + NASA([550.76, 3000.00], + [ 2.65103000E+00, 3.89147000E-02, -2.40561000E-05, + 7.13425000E-09, -8.14077000E-13, 1.93150000E+04, + 1.43667000E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.638, + well_depth=423.356)) + +species(name='[CH2]C1C=C1', + atoms='C:4 H:5', + thermo=(NASA([100.00, 922.38], + [ 2.73382808E+00, 2.27302346E-02, 3.27396253E-06, + -2.03262420E-08, 9.85307491E-12, 5.37114178E+04, + 1.19746218E+01]), + NASA([922.38, 5000.00], + [ 7.72010120E+00, 1.42823221E-02, -4.41417818E-06, + 7.16683679E-10, -4.76712328E-14, 5.22310862E+04, + -1.47166203E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.294, + well_depth=366.854)) + +species(name='[CH]1C2CC12', + atoms='C:4 H:5', + thermo=(NASA([100.00, 983.71], + [ 3.58499955E+00, -2.55122035E-03, 6.99063061E-05, + -8.20501753E-08, 2.90755743E-11, 4.82525471E+04, + 1.06084359E+01]), + NASA([983.71, 5000.00], + [ 6.17691244E+00, 1.73163857E-02, -6.75445521E-06, + 1.32585012E-09, -9.93466776E-14, 4.62713956E+04, + -9.33136822E+00])), + transport=gas_transport(geom='nonlinear', + diam=5.389, + well_depth=364.794)) + +species(name='CC=CC=C(C)[O]', + atoms='C:6 H:9 O:1', + thermo=(NASA([100.00, 993.16], + [ 6.77276825E-01, 6.37658610E-02, -3.72063384E-05, + 6.74506365E-10, 5.09518996E-12, -6.47313258E+03, + 2.50908803E+01]), + NASA([993.16, 5000.00], + [ 1.49413826E+01, 2.57801686E-02, -9.23190901E-06, + 1.62905174E-09, -1.12204462E-13, -1.02663594E+04, + -4.84599272E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.513, + well_depth=475.504)) + +species(name='[CH]=CC(C)=O', + atoms='C:4 H:5 O:1', + thermo=(NASA([100.00, 1132.18], + [ 2.32028109E+00, 3.14518627E-02, -1.20023341E-05, + -3.66116911E-09, 2.72756012E-12, 1.24615693E+04, + 1.80132577E+01]), + NASA([1132.18, 5000.00], + [ 8.91197923E+00, 1.80851894E-02, -7.43845123E-06, + 1.39193609E-09, -9.74408865E-14, 1.03330696E+04, + -1.74145195E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.472, + well_depth=403.601)) + +species(name='C=C([O])C=CCC', + atoms='C:6 H:9 O:1', + thermo=(NASA([100.00, 977.54], + [ 6.29262419E-01, 6.41109791E-02, -3.48162409E-05, + -3.85783261E-09, 7.20284784E-12, -4.78137440E+03, + 2.55551905E+01]), + NASA([977.54, 5000.00], + [ 1.56203339E+01, 2.49313716E-02, -8.70389729E-06, + 1.52638460E-09, -1.05441416E-13, -8.77115454E+03, + -5.18436950E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.445, + well_depth=465.987)) + +species(name='[CH2]C1=CCC(=C)O1', + atoms='C:6 H:7 O:1', + thermo=(NASA([100.00, 943.42], + [ 2.18235387E+00, 1.86741387E-02, 8.03636009E-05, + -1.20076923E-07, 4.80788110E-11, 1.36579005E+04, + 2.29469574E+01]), + NASA([943.42, 5000.00], + [ 1.50571422E+01, 1.81608478E-02, -4.79668752E-06, + 8.56774317E-10, -6.75937739E-14, 8.82221588E+03, + -5.11702886E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.205, + well_depth=454.042)) + +species(name='C=C1CC2C[C]2O1', + atoms='C:6 H:7 O:1', + thermo=(NASA([100.00, 948.77], + [ 1.22980839E+00, 4.00069984E-02, 3.55291421E-05, + -8.45695871E-08, 3.77251543E-11, 1.91440087E+04, + 2.19727357E+01]), + NASA([948.77, 5000.00], + [ 2.03891309E+01, 1.16821732E-02, -2.61411200E-06, + 5.00875243E-10, -4.46474221E-14, 1.31477585E+04, + -8.18931980E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.217, + well_depth=442.788)) + +species(name='C=C1O[C]2CC1C2', + atoms='C:6 H:7 O:1', + thermo=(NASA([100.00, 959.35], + [ 2.00710757E+00, 1.86945119E-02, 8.96452291E-05, + -1.33538903E-07, 5.29422723E-11, 2.45216772E+04, + 1.69373066E+01]), + NASA([959.35, 5000.00], + [ 1.79861657E+01, 1.55432484E-02, -4.67224164E-06, + 9.70660816E-10, -8.23931471E-14, 1.85349017E+04, + -7.47125211E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.217, + well_depth=442.788)) + +species(name='[CH2]C(=O)C=C', + atoms='C:4 H:5 O:1', + thermo=(NASA([100.00, 1044.91], + [ 2.24623828E+00, 3.08795595E-02, -2.98684111E-06, + -1.65819603E-08, 7.87423281E-12, 3.99849425E+03, + 1.81245609E+01]), + NASA([1044.91, 5000.00], + [ 1.03076647E+01, 1.68287244E-02, -6.94612513E-06, + 1.33912650E-09, -9.67990330E-14, 1.39616607E+03, + -2.55122755E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.472, + well_depth=403.601)) + +species(name='O=C1[CH]CC1', + atoms='C:4 H:5 O:1', + thermo=(NASA([100.00, 961.96], + [ 3.16140003E+00, 1.68268069E-03, 8.31491642E-05, + -1.06477264E-07, 3.98742844E-11, 5.60183720E+03, + 1.48532479E+01]), + NASA([961.96, 5000.00], + [ 1.00951075E+01, 1.56269944E-02, -5.29510444E-06, + 1.04242050E-09, -8.17806056E-14, 2.28866267E+03, + -2.86161897E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.987, + well_depth=452.852)) + +species(name='[CH]=C([O])C#C', + atoms='C:4 H:2 O:1', + thermo=(NASA([100.00, 813.63], + [ 2.40626867E+00, 3.83566252E-02, -5.88693426E-05, + 5.07396706E-08, -1.73793395E-11, 5.85639902E+04, + 1.55486445E+01]), + NASA([813.63, 5000.00], + [ 6.29297446E+00, 1.47144231E-02, -6.92347065E-06, + 1.32710628E-09, -9.19516697E-14, 5.80816018E+04, + -1.47854277E+00])), + transport=gas_transport(geom='nonlinear', + diam=5.699, + well_depth=423.992)) + +species(name='C#CC=C=O', + atoms='C:4 H:2 O:1', + thermo=(NASA([100.00, 1423.02], + [ 2.61224214E+00, 2.80572015E-02, -2.31399937E-05, + 9.58442843E-09, -1.59505024E-12, 2.37874026E+04, + 1.37120792E+01]), + NASA([1423.02, 5000.00], + [ 8.91684237E+00, 1.03354130E-02, -4.45948012E-06, + 8.32826463E-10, -5.75415797E-14, 2.19930923E+04, + -1.89281034E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.232, + well_depth=344.155)) + +species(name='[CH]=C=C1[CH]O1', + atoms='C:4 H:2 O:1', + thermo=(NASA([100.00, 902.62], + [ 2.66570085E+00, 7.84621034E-03, 6.95188992E-05, + -1.15857753E-07, 5.09890077E-11, 5.32371046E+04, + 2.13370397E+00]), + NASA([902.62, 5000.00], + [ 2.01520740E+01, -1.28679556E-02, 9.58832245E-06, + -1.90496061E-09, 1.25662717E-13, 4.77674888E+04, + -9.32485444E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.567, + well_depth=406.925)) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- +# Reaction index: Chemkin #1; RMG #6283 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC1=CC=C(C)O1; + +# Reaction 1 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.84800e+00, 2.08300e+00, -3.33200e-02, 8.24600e-03], + [-4.21300e-01, 1.56600e-01, -6.15200e-02, 1.47500e-02], + [-1.46100e-01, 1.29100e-01, -4.80500e-02, 1.02500e-02], + [-8.49500e-02, 9.24900e-02, -3.06500e-02, 4.72200e-03], + [-5.07600e-02, 5.62400e-02, -1.43500e-02, -1.34400e-05], + [-2.72600e-02, 2.76700e-02, -2.80200e-03, -2.78700e-03]]) +# Reaction index: Chemkin #2; RMG #6331 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C=C1C=CC(C)O1, CC1=CC=C(C)O1; + +# Reaction 2 +chebyshev_reaction('C=C1C=CC(C)O1 (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.61000e+00, 2.11100e-01, -4.99100e-02, 8.74900e-04], + [ 1.22000e+01, 3.80700e-01, -8.60400e-02, -2.15900e-04], + [-1.94500e-01, 2.76900e-01, -5.32900e-02, -4.11400e-03], + [-1.57800e-01, 1.58100e-01, -1.97500e-02, -6.24400e-03], + [-8.46600e-02, 6.52300e-02, 9.90900e-04, -5.00300e-03], + [-3.12400e-02, 1.37500e-02, 7.10800e-03, -1.87400e-03]]) +# Reaction index: Chemkin #3; RMG #6346 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC1=CC=C(C)O1; + +# Reaction 3 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.84300e+00, 2.00000e+00, -4.15700e-02, -8.69300e-03], + [-3.45300e-01, 6.79900e-02, -3.34200e-02, 7.81200e-03], + [-1.03900e-01, 5.46900e-02, -3.17900e-02, 4.64100e-03], + [-4.96800e-02, 4.72300e-02, -2.20800e-02, 4.10600e-03], + [-3.12500e-02, 3.50500e-02, -1.44300e-02, 2.34000e-03], + [-1.95500e-02, 2.30200e-02, -8.35800e-03, 7.54200e-04]]) +# Reaction index: Chemkin #4; RMG #6378 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, CC1=CC=C(C)O1; + +# Reaction 4 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40800e+00, 2.97700e-01, -8.24600e-02, 5.33100e-03], + [ 1.03500e+01, 5.16900e-01, -1.35800e-01, 5.40100e-03], + [-2.78400e-01, 3.35800e-01, -7.31900e-02, -3.50000e-03], + [-1.69400e-01, 1.57400e-01, -2.03100e-02, -6.62400e-03], + [-6.88000e-02, 4.69000e-02, 2.82400e-03, -3.52400e-03], + [-1.83000e-02, 4.85300e-03, 4.07300e-03, 4.32900e-04]]) +# Reaction index: Chemkin #5; RMG #6284 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC(=O)C1C=C1C; + +# Reaction 5 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.43300e+00, 1.96900e+00, -9.13400e-02, 4.20100e-03], + [ 6.87200e-01, -6.49700e-03, -1.65900e-01, 2.75600e-03], + [ 6.21900e-01, 1.08100e-01, -1.19900e-01, -8.91300e-03], + [ 2.99200e-01, 1.81400e-01, -5.70200e-02, -1.63100e-02], + [ 4.63700e-02, 1.57300e-01, 6.96700e-04, -1.24800e-02], + [-7.20100e-02, 6.84300e-02, 3.25700e-02, 2.94400e-04]]) +# Reaction index: Chemkin #6; RMG #7349 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC1=CC=C(C)O1; + +# Reaction 6 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.50500e+00, 4.67200e-01, -9.78300e-02, 3.33500e-04], + [ 2.37200e+00, 7.74100e-01, -1.44000e-01, -6.42300e-03], + [ 4.44900e-02, 4.31200e-01, -4.61100e-02, -1.39700e-02], + [-2.71300e-01, 1.42500e-01, 1.36100e-02, -8.55600e-03], + [-1.58700e-01, 9.98500e-03, 1.86700e-02, 2.10600e-03], + [-5.01000e-02, -1.09600e-02, 2.87400e-03, 6.48400e-03]]) +# Reaction index: Chemkin #7; RMG #6303 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], C=C([O])[CH]C=CC; + +# Reaction 7 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.56300e+00, 1.02100e+00, -2.23800e-01, 2.37700e-02], + [ 2.62000e+00, 1.05600e+00, -7.67100e-02, -3.57600e-02], + [ 4.64900e-01, 3.33200e-01, 1.78200e-02, 4.18200e-03], + [-1.30200e-01, 8.06100e-02, -3.83700e-03, 2.18900e-02], + [-1.79900e-01, 2.43900e-02, -9.89000e-03, 1.02200e-02], + [-1.28600e-01, 5.97800e-03, 3.05700e-03, -1.58900e-03]]) +# Reaction index: Chemkin #8; RMG #7157 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, C=C1C=CC(C)O1; + +# Reaction 8 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.63200e+00, 2.25800e+00, -5.99600e-02, 2.77400e-04], + [-7.89700e-01, 4.55000e-01, -9.90400e-02, -2.43100e-03], + [-4.00100e-01, 3.06700e-01, -5.23300e-02, -7.89100e-03], + [-2.13500e-01, 1.50100e-01, -9.74100e-03, -9.53600e-03], + [-8.88100e-02, 4.31600e-02, 1.05100e-02, -6.16300e-03], + [-2.21200e-02, -3.32500e-03, 1.10900e-02, -1.27900e-03]]) +# Reaction index: Chemkin #9; RMG #6472 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], C=C1C=CC(C)O1; + +# Reaction 9 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.52800e+00, 8.14100e-01, -1.99900e-01, 2.32800e-02], + [ 1.46600e+00, 9.12000e-01, -9.71100e-02, -3.58800e-02], + [ 2.35200e-01, 3.34500e-01, 1.26200e-02, -1.03300e-02], + [-5.87700e-02, 7.54800e-02, 1.22600e-02, 1.42200e-02], + [-7.57200e-02, 1.16700e-02, -4.03200e-03, 1.41200e-02], + [-5.54300e-02, 7.52200e-03, -6.03300e-03, 4.35600e-03]]) +# Reaction index: Chemkin #10; RMG #6473 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC12C=CC1(C)O2; + +# Reaction 10 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC12C=CC1(C)O2 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.78000e+00, 2.13200e+00, -7.09600e-02, -1.83000e-03], + [ 2.54000e+00, 2.87300e-01, -9.88200e-02, 1.12100e-02], + [ 7.01100e-01, 2.27700e-01, -6.93700e-02, 5.46000e-03], + [ 7.45400e-03, 1.50300e-01, -3.43100e-02, -8.87800e-04], + [-1.27800e-01, 7.65100e-02, -6.16000e-03, -5.55000e-03], + [-9.97200e-02, 2.37700e-02, 9.99900e-03, -6.84800e-03]]) +# Reaction index: Chemkin #11; RMG #6691 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, C=C1C=CC(C)O1; + +# Reaction 11 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.19400e+00, 4.49000e-01, -1.22800e-01, -1.05800e-02], + [ 2.82400e+00, 7.82600e-01, -1.48300e-01, -8.06400e-03], + [ 5.15200e-01, 4.20000e-01, -4.62000e-02, -1.63500e-02], + [-9.37000e-02, 1.31400e-01, 1.53100e-02, -7.76500e-03], + [-1.15400e-01, 3.69300e-03, 1.80700e-02, 3.70800e-03], + [-5.84600e-02, -1.32100e-02, 1.75000e-03, 7.39500e-03]]) +# Reaction index: Chemkin #12; RMG #6817 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, C=C1C=CC(C)O1; + +# Reaction 12 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.71000e+00, -9.91000e-01, -2.48000e-01, 2.12800e-02], + [ 1.22700e+01, 1.23900e+00, -1.71700e-01, -4.32000e-02], + [ 1.25200e-01, 5.22500e-01, -1.77300e-02, -2.23400e-02], + [-1.30900e-01, 1.36200e-01, 1.46700e-02, 3.09600e-03], + [-8.83500e-02, 5.89200e-03, 6.42700e-03, 9.11300e-03], + [-4.38500e-02, -1.11300e-02, -2.68700e-03, 5.47700e-03]]) +# Reaction index: Chemkin #13; RMG #6692 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC(=O)C1C=C1C; + +# Reaction 13 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.76600e-02, 4.98800e-01, -1.41200e-01, -6.53900e-03], + [ 7.41000e+00, 8.66000e-01, -1.91200e-01, -3.97200e-03], + [ 4.94400e-01, 4.86800e-01, -7.69200e-02, -1.27300e-02], + [-5.91200e-02, 1.65300e-01, -2.57900e-03, -8.16600e-03], + [-1.01300e-01, 1.32200e-02, 1.17000e-02, 7.34500e-04], + [-6.51500e-02, -1.42000e-02, 1.69300e-03, 3.25100e-03]]) +# Reaction index: Chemkin #14; RMG #6693 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, C=C([O])[CH]C=CC; + +# Reaction 14 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.19200e-01, 6.84400e-01, -1.61400e-01, -5.62200e-03], + [ 4.99800e+00, 1.04400e+00, -1.63700e-01, -1.24200e-02], + [ 7.21200e-01, 4.16900e-01, -6.93700e-03, -1.45900e-02], + [-1.81200e-01, 6.91800e-02, 2.66900e-02, 7.98400e-03], + [-1.93000e-01, -7.01700e-03, 9.04400e-04, 1.53400e-02], + [-1.12000e-01, 3.90600e-03, -9.48400e-03, 6.25400e-03]]) +# Reaction index: Chemkin #15; RMG #7351 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC(=O)C1C=C1C; + +# Reaction 15 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.12100e+00, -6.17600e-01, -2.97000e-01, 1.78300e-02], + [ 9.00400e+00, 1.63800e+00, -1.78400e-01, -5.38400e-02], + [ 1.61100e-01, 6.11400e-01, 2.70700e-03, -1.92900e-02], + [-2.27700e-01, 1.28000e-01, 2.28700e-02, 7.97400e-03], + [-1.70700e-01, -8.46700e-03, 6.72800e-03, 1.05500e-02], + [-1.01900e-01, -1.62900e-02, -3.63800e-03, 5.39600e-03]]) +# Reaction index: Chemkin #16; RMG #9405 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], CC1=CC=C(C)O1; + +# Reaction 16 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.24400e+00, 1.79400e-01, -4.39400e-01, 4.09100e-02], + [ 1.06500e+01, 1.78000e+00, 2.67500e-02, -6.04700e-02], + [ 4.10500e-01, 6.08900e-01, 8.20100e-02, -6.20400e-03], + [-1.71500e-02, 1.23500e-01, -2.27100e-03, 6.44800e-03], + [-9.51900e-02, -2.47000e-02, -2.50500e-02, 3.06700e-03], + [-8.29100e-02, -2.67800e-02, 5.63900e-03, 2.30300e-03]]) +# Reaction index: Chemkin #17; RMG #6297 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [CH2]C=CC=C(C)[O]; + +# Reaction 17 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.11000e+00, 1.84500e+00, -2.58600e-02, 1.12900e-01], + [ 6.48800e+00, 1.33300e+00, -6.43500e-02, -8.72000e-02], + [ 1.25900e+00, 3.83400e-02, -2.28900e-01, -7.35300e-02], + [ 1.01900e-01, 1.50500e-01, 3.79000e-02, 4.40400e-02], + [-1.52300e-01, 1.56800e-01, 8.29900e-02, -4.33500e-03], + [-1.53900e-01, 7.20400e-03, 2.60000e-02, -1.38100e-02]]) +# Reaction index: Chemkin #18; RMG #9406 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], C=C1C=CC(C)O1; + +# Reaction 18 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.35000e+00, 1.67300e+00, -4.63200e-01, 1.95200e-02], + [ 8.22500e+00, 1.11700e+00, -5.05200e-02, -9.45300e-02], + [-3.08300e-01, 3.23100e-01, 7.51600e-02, -2.87800e-02], + [-1.02400e-01, 6.81200e-02, 5.26500e-02, 1.91500e-03], + [ 1.03800e-02, 9.74100e-03, 1.94900e-02, 6.94900e-03], + [ 2.47600e-02, 5.49000e-03, 3.09400e-03, 3.55300e-03]]) +# Reaction index: Chemkin #19; RMG #6714 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, [CH2]C=CC=C(C)[O]; + +# Reaction 19 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04100e+01, 1.31500e+00, -1.93300e-01, 2.89100e-02], + [ 1.00300e+01, 1.48300e+00, -1.99400e-02, -2.42200e-02], + [ 1.45200e+00, 4.36300e-01, -1.41200e-02, -1.55300e-02], + [ 1.24800e-01, 1.49300e-02, -6.05000e-02, -7.31700e-03], + [-1.68700e-01, -2.88700e-02, -1.33300e-02, -1.59400e-03], + [-1.41600e-01, 1.72000e-02, 3.84400e-02, 8.37200e-04]]) +# Reaction index: Chemkin #20; RMG #9408 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], CC(=O)C1C=C1C; + +# Reaction 20 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.05800e+01, -3.93600e-01, -3.72600e-01, 1.10700e-01], + [ 1.45700e+01, 2.61500e+00, -5.91200e-02, -1.57200e-01], + [ 6.48000e-01, 3.87300e-01, -1.38700e-01, -7.76500e-02], + [-3.09100e-02, 8.48300e-02, 8.59300e-02, 6.87700e-02], + [-1.23200e-01, 2.63000e-02, 7.98900e-02, 1.99600e-02], + [-1.54700e-01, -2.21000e-02, 1.51100e-02, -7.22300e-03]]) +# Reaction index: Chemkin #21; RMG #7187 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, [CH2]C=CC=C(C)[O]; + +# Reaction 21 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.06800e+00, 2.79600e+00, -1.75100e-01, 1.19900e-02], + [ 6.82100e+00, 8.12200e-01, -3.40900e-02, -5.28200e-02], + [-6.46900e-02, 2.00300e-01, 6.78000e-02, -1.67800e-02], + [-1.52800e-01, -1.67900e-02, 3.73900e-02, 1.24200e-02], + [-8.85500e-02, -3.42000e-02, 4.47700e-03, 1.23300e-02], + [-3.92500e-02, -1.08100e-02, -3.14300e-03, 4.21700e-03]]) +# Reaction index: Chemkin #22; RMG #7868 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, CC1=CC=C(C)O1; + +# Reaction 22 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.86300e+00, 3.60100e-01, -7.81500e-02, -6.85800e-06], + [ 3.99000e+00, 6.21800e-01, -1.24000e-01, -3.79800e-03], + [ 2.85700e-01, 3.91600e-01, -5.66400e-02, -1.01400e-02], + [-3.12900e-01, 1.67400e-01, -2.26500e-03, -9.54600e-03], + [-2.31300e-01, 3.41600e-02, 1.56600e-02, -3.15900e-03], + [-6.62300e-02, -8.96500e-03, 9.27600e-03, 2.50800e-03]]) +# Reaction index: Chemkin #23; RMG #7781 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, C=C1C=CC(C)O1; + +# Reaction 23 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.82800e+00, 2.15300e+00, -3.97600e-02, -1.03900e-04], + [ 5.07500e-01, 2.86700e-01, -6.62000e-02, 1.08500e-03], + [-3.98000e-01, 2.17200e-01, -4.63500e-02, -2.50600e-03], + [-2.40200e-01, 1.35700e-01, -2.21300e-02, -4.41400e-03], + [-1.26900e-01, 6.54800e-02, -4.42000e-03, -4.37800e-03], + [-3.65600e-02, 2.05500e-02, 3.95700e-03, -2.65600e-03]]) +# Reaction index: Chemkin #24; RMG #6485 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], C=C1OC1C=CC; + +# Reaction 24 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.86400e+00, 9.35200e-01, -2.14400e-01, 2.35900e-02], + [ 2.97500e+00, 1.00500e+00, -8.73900e-02, -3.60500e-02], + [ 5.88300e-01, 3.36400e-01, 1.70200e-02, -1.68800e-03], + [-1.92800e-01, 7.59000e-02, 3.65300e-03, 2.01300e-02], + [-2.25000e-01, 1.85900e-02, -8.71200e-03, 1.29300e-02], + [-1.17400e-01, 7.99800e-03, -2.01300e-03, 8.51400e-04]]) +# Reaction index: Chemkin #25; RMG #6730 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, C=C1OC1C=CC; + +# Reaction 25 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.69000e-01, 5.86900e-01, -1.44600e-01, -8.35400e-03], + [ 4.91800e+00, 9.49700e-01, -1.61800e-01, -1.03700e-02], + [ 8.80500e-01, 4.32400e-01, -2.49000e-02, -1.62700e-02], + [-2.40600e-01, 9.18100e-02, 2.66200e-02, 5.24800e-04], + [-2.48600e-01, -1.08900e-02, 1.04600e-02, 1.19100e-02], + [-1.07200e-01, -4.48800e-03, -7.15800e-03, 8.64500e-03]]) +# Reaction index: Chemkin #26; RMG #7871 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, CC(=O)C1C=C1C; + +# Reaction 26 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.93800e+00, -7.58700e-01, -2.78800e-01, 1.84800e-02], + [ 1.15800e+01, 1.50400e+00, -1.79200e-01, -5.13500e-02], + [ 3.96300e-01, 5.96200e-01, -5.24000e-03, -2.19900e-02], + [-2.87500e-01, 1.39700e-01, 2.18800e-02, 5.44000e-03], + [-2.35200e-01, 1.12200e-03, 8.02500e-03, 9.72900e-03], + [-1.04900e-01, -1.03700e-02, -3.08400e-03, 5.14100e-03]]) +# Reaction index: Chemkin #27; RMG #7155 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, C=C1OC1C=CC; + +# Reaction 27 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.91200e+00, 3.02600e+00, 6.87000e-02, -1.54200e-02], + [ 8.83400e-01, -2.42200e-01, -2.84300e-01, 2.82500e-02], + [ 2.65300e-01, 5.78200e-01, -8.06700e-02, -5.72500e-02], + [-3.05800e-01, 2.43300e-01, 9.85200e-02, -8.42000e-03], + [-2.57700e-01, -5.84200e-02, 2.91400e-02, 1.79900e-02], + [-6.79200e-02, -6.61700e-02, -2.18000e-02, -4.66000e-03]]) +# Reaction index: Chemkin #28; RMG #7523 +# PDep reaction: PDepNetwork #31 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [O][O], [O][O]; + +# Reaction 28 +chebyshev_reaction('[O][O] + CC1=CC=C(C)O1 (+ M) <=> [O][O] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.61300e+01, -6.45800e-06, -4.49500e-06, -2.49600e-06], + [ 4.13300e+01, 4.10200e-06, 2.85500e-06, 1.58500e-06], + [ 9.99800e-02, -7.04100e-08, -4.90000e-08, -2.72100e-08], + [ 9.77000e-03, 3.24800e-08, 2.26100e-08, 1.25500e-08], + [-3.02900e-03, 1.13300e-08, 7.88600e-09, 4.37800e-09], + [-1.20600e-03, 1.74400e-09, 1.21400e-09, 6.74000e-10]]) +# Reaction index: Chemkin #29; RMG #8061 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, CC1=CC=C(C)O1; + +# Reaction 29 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.90000e+00, 3.68600e-01, -7.90200e-02, -1.26000e-04], + [ 3.97000e+00, 6.35200e-01, -1.25400e-01, -4.22200e-03], + [ 2.93700e-01, 3.98800e-01, -5.64500e-02, -1.03000e-02], + [-3.25100e-01, 1.68800e-01, -1.57300e-03, -9.51000e-03], + [-2.37900e-01, 3.33300e-02, 1.60800e-02, -2.86300e-03], + [-6.76300e-02, -9.56400e-03, 9.13700e-03, 2.80600e-03]]) +# Reaction index: Chemkin #30; RMG #6575 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC=CC=C1CO1; + +# Reaction 30 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.26800e+00, 9.42800e-01, -2.14900e-01, 2.36400e-02], + [ 3.15700e+00, 1.01300e+00, -8.68200e-02, -3.58900e-02], + [ 5.74200e-01, 3.38200e-01, 1.71400e-02, -1.17800e-03], + [-2.09200e-01, 7.67200e-02, 3.17000e-03, 2.03600e-02], + [-2.32400e-01, 1.91400e-02, -8.84200e-03, 1.27700e-02], + [-1.20900e-01, 7.88600e-03, -1.62100e-03, 6.27700e-04]]) +# Reaction index: Chemkin #31; RMG #8062 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, C=C1C=CC(C)O1; + +# Reaction 31 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.82800e+00, 2.16100e+00, -3.97600e-02, 2.16400e-04], + [ 4.93200e-01, 2.97200e-01, -6.90200e-02, 3.98100e-06], + [-4.00100e-01, 2.26100e-01, -4.70200e-02, -2.81900e-03], + [-2.50000e-01, 1.40400e-01, -2.21000e-02, -4.68700e-03], + [-1.30300e-01, 6.70000e-02, -3.94300e-03, -4.48500e-03], + [-3.74200e-02, 2.02400e-02, 4.39000e-03, -2.64600e-03]]) +# Reaction index: Chemkin #32; RMG #6810 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC=CC=C1CO1; + +# Reaction 32 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.91900e-01, 5.94900e-01, -1.45400e-01, -8.27100e-03], + [ 5.11000e+00, 9.60400e-01, -1.62200e-01, -1.03200e-02], + [ 8.68800e-01, 4.34800e-01, -2.40900e-02, -1.59900e-02], + [-2.56600e-01, 9.09700e-02, 2.68600e-02, 1.09200e-03], + [-2.55100e-01, -1.11100e-02, 9.98800e-03, 1.22700e-02], + [-1.09800e-01, -4.04500e-03, -7.44700e-03, 8.59100e-03]]) +# Reaction index: Chemkin #33; RMG #8064 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, CC(=O)C1C=C1C; + +# Reaction 33 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.85500e+00, -7.45700e-01, -2.79900e-01, 1.83400e-02], + [ 1.15500e+01, 1.52000e+00, -1.79100e-01, -5.16000e-02], + [ 3.96300e-01, 6.01100e-01, -4.64000e-03, -2.17800e-02], + [-3.02700e-01, 1.40100e-01, 2.20100e-02, 5.70900e-03], + [-2.42100e-01, 5.50800e-04, 7.90600e-03, 9.86400e-03], + [-1.07300e-01, -1.10100e-02, -3.17800e-03, 5.19700e-03]]) +# Reaction index: Chemkin #34; RMG #7158 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC=CC=C1CO1; + +# Reaction 34 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.25800e+00, 3.02300e+00, 7.09600e-02, -1.44100e-02], + [ 1.08400e+00, -2.18800e-01, -2.90200e-01, 2.58300e-02], + [ 2.49900e-01, 5.81300e-01, -7.46200e-02, -5.76900e-02], + [-3.19800e-01, 2.39500e-01, 9.92300e-02, -6.83500e-03], + [-2.63200e-01, -6.09200e-02, 2.82600e-02, 1.75400e-02], + [-6.89800e-02, -6.65700e-02, -2.16200e-02, -5.04100e-03]]) +# Reaction index: Chemkin #35; RMG #7811 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, C=C1OC1C=CC; + +# Reaction 35 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.13300e+00, 3.37700e+00, 2.88500e-02, -2.50100e-02], + [ 1.74500e+00, -6.07700e-01, -1.25400e-01, 2.20800e-02], + [ 2.38000e-01, 1.21900e-01, -1.62000e-01, 5.24300e-03], + [-1.86500e-01, 3.57400e-01, -2.81900e-02, -3.03700e-02], + [-2.23800e-01, 1.92500e-01, 7.48300e-02, -2.11900e-02], + [-1.02700e-01, -1.50300e-02, 5.26900e-02, 7.24500e-03]]) +# Reaction index: Chemkin #36; RMG #7872 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, [CH2]C=CC=C(C)[O]; + +# Reaction 36 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.85400e+00, 2.73100e+00, -1.70300e-01, 1.32800e-02], + [ 9.32700e+00, 7.83400e-01, -5.30700e-02, -5.00700e-02], + [ 1.11600e-01, 2.29200e-01, 5.46100e-02, -2.20600e-02], + [-2.27300e-01, 1.74700e-03, 3.97500e-02, 7.42100e-03], + [-1.49200e-01, -3.28700e-02, 9.10400e-03, 1.16600e-02], + [-3.90000e-02, -1.36400e-02, -2.49800e-03, 5.10400e-03]]) +# Reaction index: Chemkin #37; RMG #8065 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, [CH2]C=CC=C(C)[O]; + +# Reaction 37 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.77300e+00, 2.73700e+00, -1.70200e-01, 1.31600e-02], + [ 9.30600e+00, 7.87600e-01, -5.14300e-02, -5.02500e-02], + [ 1.16800e-01, 2.28300e-01, 5.58800e-02, -2.16500e-02], + [-2.40200e-01, 2.92700e-04, 3.98900e-02, 7.88900e-03], + [-1.55600e-01, -3.34000e-02, 8.84900e-03, 1.18400e-02], + [-4.13100e-02, -1.36800e-02, -2.57900e-03, 5.09800e-03]]) +# Reaction index: Chemkin #38; RMG #8255 +# PDep reaction: PDepNetwork #48 +# Flux pairs: C=C1C=CC(C)O1, C=C1OC1C=CC; [O][O], [O][O]; + +# Reaction 38 +chebyshev_reaction('[O][O] + C=C1C=CC(C)O1 (+ M) <=> [O][O] + C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.86300e+01, -2.13100e-06, -1.48300e-06, -8.23600e-07], + [ 3.38100e+01, 1.35500e-06, 9.43100e-07, 5.23600e-07], + [ 5.38700e-01, -2.23200e-08, -1.55400e-08, -8.62800e-09], + [ 9.27700e-02, 1.01400e-08, 7.06000e-09, 3.92000e-09], + [ 9.92100e-03, 3.64900e-09, 2.54000e-09, 1.41000e-09], + [ 8.43900e-04, 6.12300e-10, 4.26200e-10, 2.36700e-10]]) +# Reaction index: Chemkin #39; RMG #8256 +# PDep reaction: PDepNetwork #48 +# Flux pairs: C=C1C=CC(C)O1, C=C([O])[CH]C=CC; [O][O], [O][O]; + +# Reaction 39 +chebyshev_reaction('[O][O] + C=C1C=CC(C)O1 (+ M) <=> [O][O] + C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.14700e+01, -2.13200e-06, -1.48400e-06, -8.23900e-07], + [ 3.02000e+01, 1.35600e-06, 9.43800e-07, 5.24000e-07], + [ 6.81800e-02, -2.23100e-08, -1.55300e-08, -8.62100e-09], + [ 8.11900e-03, 1.00500e-08, 6.99300e-09, 3.88300e-09], + [-3.45700e-03, 3.63200e-09, 2.52800e-09, 1.40400e-09], + [-2.76600e-03, 6.16700e-10, 4.29300e-10, 2.38400e-10]]) +# Reaction index: Chemkin #40; RMG #8257 +# PDep reaction: PDepNetwork #48 +# Flux pairs: C=C1C=CC(C)O1, CC=CC=C1CO1; [O][O], [O][O]; + +# Reaction 40 +chebyshev_reaction('[O][O] + C=C1C=CC(C)O1 (+ M) <=> [O][O] + CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.88500e+01, -2.13000e-06, -1.48300e-06, -8.23400e-07], + [ 3.46500e+01, 1.35400e-06, 9.42700e-07, 5.23500e-07], + [ 4.71800e-01, -2.22600e-08, -1.54900e-08, -8.60300e-09], + [ 8.39100e-02, 1.01700e-08, 7.08200e-09, 3.93200e-09], + [ 6.89200e-03, 3.64700e-09, 2.53800e-09, 1.40900e-09], + [-1.26700e-03, 6.10100e-10, 4.24700e-10, 2.35800e-10]]) +# Reaction index: Chemkin #41; RMG #6153 +# PDep reaction: PDepNetwork #28 +# Flux pairs: CC1=CC=C(C)O1, CC1C=CC(=O)C1; + +# Reaction 41 +chebyshev_reaction('CC1=CC=C(C)O1 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.50000e+01, -1.43100e+00, -1.14400e-01, 1.56000e-04], + [ 2.04400e+01, 9.46600e-01, -1.69000e-01, -8.22400e-03], + [ 3.01400e-01, 5.38200e-01, -5.78200e-02, -1.70200e-02], + [-2.50800e-01, 1.94500e-01, 8.91800e-03, -1.10000e-02], + [-1.68400e-01, 3.07700e-02, 1.66800e-02, 1.78400e-04], + [-5.39800e-02, -5.23000e-03, 3.63700e-03, 4.35200e-03]]) +# Reaction index: Chemkin #42; RMG #6340 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C=C1C=CC(C)O1, CC1C=CC(=O)C1; + +# Reaction 42 +chebyshev_reaction('C=C1C=CC(C)O1 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.38100e+00, 3.13000e-01, -6.98000e-02, 4.74400e-04], + [ 1.28200e+01, 5.49700e-01, -1.14500e-01, -2.67500e-03], + [-2.00600e-01, 3.68700e-01, -5.90900e-02, -8.88100e-03], + [-2.03800e-01, 1.81100e-01, -1.05600e-02, -1.02300e-02], + [-9.97100e-02, 5.62100e-02, 1.08300e-02, -5.95600e-03], + [-2.87800e-02, 3.07100e-03, 1.03200e-02, -6.55000e-04]]) +# Reaction index: Chemkin #43; RMG #6487 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC1C=CC(=O)C1; + +# Reaction 43 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.93400e+00, -5.88500e-01, -2.44700e-01, 2.72300e-02], + [ 2.70100e+00, 1.61000e+00, -1.14100e-01, -4.28600e-02], + [ 2.49200e-01, 5.22600e-01, -1.97700e-02, -1.62700e-02], + [-2.55100e-01, 7.25400e-02, -1.59500e-02, 7.87900e-03], + [-1.80500e-01, -4.44100e-04, 1.63800e-03, 1.01900e-02], + [-7.60900e-02, 5.55200e-03, 8.30700e-03, 3.53800e-03]]) +# Reaction index: Chemkin #44; RMG #6732 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC1C=CC(=O)C1; + +# Reaction 44 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.26400e+00, -1.08300e+00, -1.81600e-01, -6.79100e-03], + [ 5.32400e+00, 1.41700e+00, -1.92700e-01, -1.98400e-02], + [ 6.01600e-01, 6.19100e-01, -2.49500e-02, -2.59000e-02], + [-2.80600e-01, 1.39000e-01, 1.52100e-02, -2.80000e-03], + [-2.27100e-01, -6.78100e-04, -7.59700e-04, 8.25400e-03], + [-1.02500e-01, -5.25700e-03, -4.16600e-03, 4.40500e-03]]) +# Reaction index: Chemkin #45; RMG #6859 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, CC1C=CC(=O)C1; + +# Reaction 45 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.31600e+00, -2.39700e+00, -2.83700e-01, 2.46700e-02], + [ 1.35000e+01, 1.91300e+00, -1.68600e-01, -5.15000e-02], + [ 1.63200e-01, 6.67000e-01, -3.46000e-02, -2.75500e-02], + [-2.97300e-01, 1.00800e-01, -1.15500e-02, 4.14900e-04], + [-1.77800e-01, -1.23600e-02, 5.23900e-03, 8.01200e-03], + [-6.50200e-02, -3.07100e-03, 6.89000e-03, 3.67000e-03]]) +# Reaction index: Chemkin #46; RMG #7159 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC1C=CC(=O)C1; + +# Reaction 46 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.55800e+00, 8.30600e-01, -1.70500e-02, 2.58500e-02], + [ 2.27300e+00, 6.71800e-01, -3.31800e-01, -5.00400e-02], + [-2.99300e-02, 7.03000e-01, 2.75000e-02, -1.75000e-02], + [-3.74000e-01, 1.31100e-01, 2.03100e-02, 2.03800e-03], + [-1.87500e-01, -6.67800e-03, 2.22400e-03, -9.47600e-03], + [-4.72200e-02, -9.52800e-04, 9.04600e-03, 5.32100e-03]]) +# Reaction index: Chemkin #47; RMG #7874 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, CC1C=CC(=O)C1; + +# Reaction 47 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.87800e+00, 1.00200e+00, 5.49700e-02, -2.21800e-03], + [ 3.81500e+00, 6.92100e-02, -3.46500e-01, 1.25900e-02], + [ 3.44300e-01, 7.14000e-01, -5.44700e-02, -5.69000e-02], + [-3.61300e-01, 2.50300e-01, 7.75200e-02, 7.17700e-03], + [-2.80700e-01, -2.76900e-02, 3.25100e-03, 9.07800e-03], + [-7.33500e-02, -2.73200e-02, -1.49000e-02, -1.12200e-02]]) +# Reaction index: Chemkin #48; RMG #8104 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, CC1C=CC(=O)C1; + +# Reaction 48 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.91500e+00, 1.00700e+00, 5.45200e-02, -1.52200e-03], + [ 3.80200e+00, 9.36800e-02, -3.49700e-01, 1.04400e-02], + [ 3.45800e-01, 7.21700e-01, -5.13100e-02, -5.65400e-02], + [-3.77200e-01, 2.50700e-01, 7.72900e-02, 7.62000e-03], + [-2.88500e-01, -2.88500e-02, 2.81200e-03, 8.75200e-03], + [-7.47300e-02, -2.71000e-02, -1.47700e-02, -1.12200e-02]]) +# Reaction index: Chemkin #49; RMG #9938 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, CC1=CC=C(C)O1; + +# Reaction 49 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.23600e+00, -5.90800e-01, -2.53400e-01, -9.04600e-03], + [ 6.39300e+00, 1.35300e+00, -9.27100e-02, -4.68400e-02], + [ 1.59100e-01, 3.41700e-01, 3.32500e-03, -2.48600e-04], + [-2.29500e-01, 1.02700e-01, -5.60500e-03, 3.20600e-03], + [-2.24900e-01, 5.82800e-02, 1.23400e-02, -2.28200e-03], + [-1.26800e-01, 2.32000e-02, 1.95000e-02, 1.50600e-03]]) +# Reaction index: Chemkin #50; RMG #6581 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC=CC1CC1=O; + +# Reaction 50 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.60100e+00, 7.28300e-01, -3.08600e-01, -1.80300e-02], + [ 2.66800e+00, 1.07600e+00, -2.78100e-02, -1.32500e-02], + [ 5.91000e-01, 2.91400e-01, 4.53400e-04, -7.41600e-03], + [-1.15900e-01, 6.51000e-02, 5.71600e-03, 1.83900e-02], + [-2.51200e-01, 2.76600e-02, 1.78900e-03, 1.72000e-02], + [-1.90900e-01, 1.66600e-02, 3.02000e-03, 4.42900e-03]]) +# Reaction index: Chemkin #51; RMG #9939 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, C=C1C=CC(C)O1; + +# Reaction 51 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.68600e+00, 8.44500e-01, -1.77900e-01, -4.45000e-05], + [ 3.40400e+00, 1.04300e+00, -1.35100e-01, -3.34800e-02], + [-4.09000e-01, 3.78800e-01, -4.88700e-03, -1.51900e-02], + [-2.12800e-01, 1.21300e-01, 6.75000e-03, 2.62700e-04], + [-1.27600e-01, 6.44300e-02, 3.99000e-03, -3.89000e-05], + [-7.94100e-02, 4.09300e-02, 7.75300e-03, -1.36900e-03]]) +# Reaction index: Chemkin #52; RMG #6816 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC=CC1CC1=O; + +# Reaction 52 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.68800e-01, 6.13400e-02, -3.21300e-01, -3.82300e-02], + [ 4.71300e+00, 1.37600e+00, -2.95900e-02, -2.39200e-02], + [ 8.36700e-01, 3.14600e-01, -3.23300e-02, 3.64300e-03], + [-1.55900e-01, 7.21600e-02, 9.94100e-03, -3.68900e-03], + [-2.64000e-01, 1.44900e-02, 2.45300e-02, 9.79200e-03], + [-1.78500e-01, 8.09100e-03, 6.61400e-03, 1.23800e-02]]) +# Reaction index: Chemkin #53; RMG #9941 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, CC(=O)C1C=C1C; + +# Reaction 53 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.31000e+00, -9.91800e-01, -3.71300e-01, -2.20200e-02], + [ 1.35000e+01, 1.53500e+00, -1.19400e-01, -2.60300e-02], + [ 4.22900e-01, 5.33600e-01, -2.61000e-02, -2.55400e-02], + [-2.04800e-01, 1.26600e-01, 1.97800e-02, 4.26800e-03], + [-2.60900e-01, 1.18700e-02, 1.78400e-02, 1.30700e-02], + [-1.78100e-01, -1.28200e-03, 3.93400e-03, 7.54300e-03]]) +# Reaction index: Chemkin #54; RMG #7156 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC=CC1CC1=O; + +# Reaction 54 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.19700e+00, 1.81100e+00, -1.55200e-01, 8.83200e-03], + [ 1.38200e+00, 9.22400e-01, -2.31500e-01, -8.14400e-02], + [ 7.03000e-02, 4.74000e-01, 7.01500e-02, -2.23300e-03], + [-2.90600e-01, 5.43700e-02, 1.05200e-02, 1.47800e-02], + [-2.32300e-01, 7.95400e-03, 5.20400e-03, -1.40800e-02], + [-1.09700e-01, 1.49600e-02, 2.83600e-02, 1.26300e-03]]) +# Reaction index: Chemkin #55; RMG #7778 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, CC=CC1CC1=O; + +# Reaction 55 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.84800e+00, 1.82400e+00, -8.41700e-02, -1.20800e-02], + [ 2.75300e+00, 4.70400e-01, -2.80900e-01, -2.22900e-02], + [ 3.16700e-01, 5.35800e-01, -1.42800e-02, -4.25200e-02], + [-2.72700e-01, 1.92100e-01, 6.93600e-02, 1.24600e-02], + [-3.18200e-01, 5.26000e-03, 8.65100e-03, 1.22200e-02], + [-1.47600e-01, -8.43900e-03, -7.35600e-03, -9.20200e-03]]) +# Reaction index: Chemkin #56; RMG #7810 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, CC=CC1CC1=O; + +# Reaction 56 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.87200e+00, 1.82900e+00, -8.23600e-02, -1.16500e-02], + [ 2.74100e+00, 4.95300e-01, -2.83800e-01, -2.41200e-02], + [ 3.19000e-01, 5.40200e-01, -1.04700e-02, -4.22500e-02], + [-2.85100e-01, 1.89800e-01, 6.91300e-02, 1.32900e-02], + [-3.24900e-01, 3.25000e-03, 8.08200e-03, 1.17000e-02], + [-1.49100e-01, -9.23700e-03, -6.86100e-03, -9.48900e-03]]) +# Reaction index: Chemkin #57; RMG #9174 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, CC1C=CC(=O)C1; + +# Reaction 57 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.15700e+00, -1.09800e-01, -1.89700e-01, 1.14600e-02], + [ 6.37800e+00, 1.12100e+00, -2.20900e-01, -8.29600e-02], + [ 1.77900e-01, 5.28800e-01, 4.93800e-02, 1.05500e-02], + [-3.06900e-01, 9.98200e-02, -1.27700e-02, 6.93300e-03], + [-2.52700e-01, 4.13400e-02, 5.11300e-03, -1.48000e-02], + [-1.25400e-01, 2.40600e-02, 2.60900e-02, 4.17900e-03]]) +# Reaction index: Chemkin #58; RMG #10653 +# PDep reaction: PDepNetwork #56 +# Flux pairs: CC1C=CCC1=O, CC1=CC=C(C)O1; + +# Reaction 58 +chebyshev_reaction('CC1C=CCC1=O (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.49500e+01, -2.17800e+00, -2.99600e-01, -1.53500e-02], + [ 2.03500e+01, 1.50100e+00, -6.34200e-02, -3.93300e-02], + [ 2.63800e-02, 4.30500e-01, -2.90100e-02, 5.75800e-03], + [-3.41800e-01, 1.58500e-01, -1.39400e-02, -6.77100e-03], + [-2.00100e-01, 5.47000e-02, 1.79000e-02, -5.94000e-03], + [-7.14200e-02, 4.23600e-03, 1.59200e-02, 2.70100e-03]]) +# Reaction index: Chemkin #59; RMG #8504 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], CC1C=CCC1=O; + +# Reaction 59 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.96600e+00, -6.37000e-01, -3.13500e-01, 5.31100e-03], + [ 3.06300e+00, 1.80200e+00, -6.76200e-02, -1.65400e-02], + [ 3.21900e-02, 4.06100e-01, -5.55300e-02, -4.36200e-02], + [-4.12100e-01, 1.72700e-02, 3.95300e-03, 1.59600e-03], + [-2.08400e-01, -1.03500e-02, 2.36200e-02, 1.52800e-02], + [-9.25300e-02, -4.53800e-02, -2.57600e-04, 1.78300e-03]]) +# Reaction index: Chemkin #60; RMG #8534 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C=C1C=CC(C)O1, CC1C=CCC1=O; + +# Reaction 60 +chebyshev_reaction('C=C1C=CC(C)O1 (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.41800e+00, -7.41100e-01, -2.59400e-01, -3.62100e-04], + [ 1.36700e+01, 1.19400e+00, -9.57700e-02, -4.73400e-02], + [-3.92700e-01, 3.56100e-01, -3.99900e-03, -2.27700e-03], + [-2.66700e-01, 1.35100e-01, -9.02500e-03, 2.88900e-03], + [-9.40400e-02, 8.20200e-02, 4.76000e-03, -3.44900e-03], + [-2.19200e-02, 3.93700e-02, 1.45700e-02, -2.01600e-03]]) +# Reaction index: Chemkin #61; RMG #8564 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, CC1C=CCC1=O; + +# Reaction 61 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.27900e-01, -1.45000e+00, -3.29200e-01, -3.57600e-02], + [ 5.63300e+00, 1.83500e+00, -5.90900e-02, -7.57300e-03], + [ 4.60800e-01, 5.20900e-01, -6.28300e-02, -1.78700e-02], + [-3.77500e-01, 8.62400e-02, -5.12300e-03, -2.04200e-02], + [-2.72700e-01, -3.03800e-02, 1.49800e-02, 4.55100e-03], + [-1.14800e-01, -2.67400e-02, 4.85300e-03, 9.79100e-03]]) +# Reaction index: Chemkin #62; RMG #8594 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, CC1C=CCC1=O; + +# Reaction 62 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.28200e+00, -2.45800e+00, -3.46300e-01, 1.56400e-03], + [ 1.38700e+01, 2.07400e+00, -1.12700e-01, -2.42900e-02], + [-2.68600e-02, 5.15000e-01, -6.73100e-02, -4.96500e-02], + [-4.28200e-01, 2.15800e-02, 4.02100e-03, -4.36000e-04], + [-1.91400e-01, -2.53400e-02, 1.71400e-02, 1.62900e-02], + [-7.57000e-02, -4.63800e-02, -1.16700e-02, 2.86500e-03]]) +# Reaction index: Chemkin #63; RMG #8624 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, CC1C=CCC1=O; + +# Reaction 63 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.55700e+00, 5.39500e-02, -2.67000e-01, -5.47000e-04], + [ 2.84200e+00, 1.41100e+00, -1.37700e-01, -6.60600e-02], + [-2.54000e-01, 5.08800e-01, 4.16300e-04, 1.97500e-02], + [-4.23300e-01, 1.21200e-01, -2.31000e-02, -1.56400e-02], + [-1.99600e-01, 3.58800e-02, 2.22600e-02, -7.27600e-03], + [-6.02400e-02, -3.26100e-03, 1.83000e-02, 6.26400e-03]]) +# Reaction index: Chemkin #64; RMG #8654 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, CC1C=CCC1=O; + +# Reaction 64 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.68500e+00, -1.45500e-01, -1.96700e-01, 1.64900e-02], + [ 4.76900e+00, 1.12700e+00, -2.27900e-01, -8.39500e-02], + [ 4.60700e-02, 5.41500e-01, 3.69400e-02, 1.20300e-02], + [-4.48100e-01, 1.31700e-01, -1.35300e-02, 7.38500e-03], + [-2.62800e-01, 4.75400e-02, 1.71000e-03, -1.46500e-02], + [-6.67700e-02, 2.19700e-02, 2.28900e-02, 1.06200e-03]]) +# Reaction index: Chemkin #65; RMG #8684 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, CC1C=CCC1=O; + +# Reaction 65 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.72500e+00, -1.30700e-01, -1.97200e-01, 1.60900e-02], + [ 4.74400e+00, 1.14900e+00, -2.26600e-01, -8.39600e-02], + [ 4.76800e-02, 5.49000e-01, 3.70900e-02, 1.22800e-02], + [-4.65200e-01, 1.32100e-01, -1.41500e-02, 6.84500e-03], + [-2.70900e-01, 4.66400e-02, 1.87400e-03, -1.47900e-02], + [-6.90300e-02, 2.08200e-02, 2.29400e-02, 1.34100e-03]]) +# Reaction index: Chemkin #66; RMG #10311 +# PDep reaction: PDepNetwork #56 +# Flux pairs: CC1C=CCC1=O, CC1C=CC(=O)C1; + +# Reaction 66 +chebyshev_reaction('CC1C=CCC1=O (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.33600e+01, -1.02600e+00, 7.49500e-02, 5.29100e-02], + [ 2.07200e+01, 2.10100e+00, 9.02800e-02, -5.29200e-02], + [-4.98000e-01, -1.04800e-01, -2.56500e-01, 1.10300e-03], + [-6.88200e-01, -1.99700e-01, -2.99500e-02, 7.60000e-02], + [-1.60700e-01, 1.45200e-01, 9.72900e-02, 7.61900e-03], + [-3.71700e-02, 5.39800e-03, -4.73200e-02, -4.05600e-02]]) +# Reaction index: Chemkin #67; RMG #9175 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, CC1C=CCC1=O; + +# Reaction 67 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.12300e+00, 7.08500e-01, -1.68000e-01, 1.14800e-02], + [ 4.11200e+00, 7.91800e-01, -8.84100e-02, -3.23100e-02], + [-3.44800e-01, 2.96800e-01, 5.73200e-03, -1.21400e-02], + [-1.61800e-01, 1.09500e-01, 8.22700e-03, 2.36400e-03], + [-1.04100e-01, 6.84800e-02, 1.62000e-03, 2.11300e-03], + [-7.66500e-02, 5.02300e-02, 3.34600e-03, -5.24200e-04]]) +# Reaction index: Chemkin #68; RMG #9411 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], CC1C=CC(=O)C1; + +# Reaction 68 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.09500e+00, 2.34000e-01, -5.25800e-01, 1.79000e-02], + [ 9.48300e+00, 1.75800e+00, -7.97200e-02, -1.00400e-01], + [-2.11700e-01, 5.37800e-01, 4.87000e-02, -2.47600e-02], + [-2.65000e-01, 9.46100e-02, 1.83600e-02, 3.51600e-03], + [-1.14300e-01, -7.53400e-03, 6.70400e-03, 4.79500e-03], + [-2.14800e-02, -1.15200e-02, 8.11400e-03, 1.54500e-03]]) +# Reaction index: Chemkin #69; RMG #9412 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], CC=CC1CC1=O; + +# Reaction 69 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.35700e+00, 1.57600e+00, -5.79000e-01, -3.04300e-02], + [ 9.41400e+00, 1.28400e+00, 3.13900e-02, -7.94100e-02], + [ 6.77100e-02, 2.71600e-01, 7.76800e-02, -2.67200e-02], + [-1.42400e-01, 4.09000e-02, 5.31100e-02, 7.49800e-03], + [-1.61300e-01, 1.30900e-02, 2.42200e-02, 1.28700e-02], + [-1.13000e-01, 1.23100e-02, 7.50600e-03, 5.97700e-03]]) +# Reaction index: Chemkin #70; RMG #9413 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], CC1C=CCC1=O; + +# Reaction 70 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.07800e+00, 1.28400e-01, -6.08800e-01, -1.00800e-02], + [ 9.84500e+00, 1.96100e+00, -2.45800e-02, -6.86000e-02], + [-3.65900e-01, 4.72400e-01, 2.12700e-02, -4.21000e-02], + [-3.98400e-01, 3.26300e-02, 2.46600e-02, -5.91500e-03], + [-1.48800e-01, -2.50300e-02, 2.33200e-02, 1.02100e-02], + [-2.73900e-02, -3.16800e-02, 5.65200e-03, 6.20800e-03]]) +# Reaction index: Chemkin #71; RMG #11096 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC1=CC=C(C)O1; + +# Reaction 71 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.09000e+00, -1.10700e+00, -3.27300e-01, -3.18200e-02], + [ 3.68900e+00, 1.86600e+00, -6.07100e-02, 1.09900e-02], + [ 3.76800e-03, 4.96100e-01, -5.47000e-02, -3.54400e-02], + [-5.09400e-01, 3.31400e-02, -1.01100e-03, -1.39800e-02], + [-2.86800e-01, -3.15500e-02, 1.55400e-02, 1.09400e-02], + [-8.78500e-02, -1.81600e-02, 5.84700e-03, 8.70700e-03]]) +# Reaction index: Chemkin #72; RMG #7034 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [CH2]C=CC(C)[C]=O; + +# Reaction 72 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [CH2]C=CC(C)[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.81100e-01, 6.31800e-02, -2.83500e-01, 2.72300e-02], + [ 5.12000e+00, 1.95100e+00, -7.20900e-02, -4.10600e-02], + [-3.78700e-04, 2.67100e-01, -5.49000e-02, -2.21800e-02], + [-4.55700e-01, 1.02000e-01, 2.81600e-02, 2.30600e-02], + [-2.99700e-01, -5.22100e-02, 4.90900e-03, 8.64400e-04], + [-2.23900e-01, -8.26900e-02, 8.23800e-03, 2.15200e-03]]) +# Reaction index: Chemkin #73; RMG #11097 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, C=C1C=CC(C)O1; + +# Reaction 73 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.60900e+00, 4.27400e-01, -3.42400e-01, -4.49400e-02], + [ 1.56500e+00, 1.48900e+00, -5.57000e-02, 5.26600e-03], + [-2.07700e-01, 4.72600e-01, -4.96300e-02, -2.19400e-02], + [-3.64400e-01, 9.51400e-02, 8.69000e-03, -1.72700e-02], + [-1.85100e-01, -1.05000e-02, 2.16300e-02, 2.00900e-03], + [-5.21600e-02, -1.75900e-02, 9.84500e-03, 6.81300e-03]]) +# Reaction index: Chemkin #74; RMG #11098 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC12C=CC1(C)O2; + +# Reaction 74 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC12C=CC1(C)O2 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.00300e+00, -5.34400e-01, -3.26200e-01, -2.12300e-02], + [ 6.72300e+00, 2.16000e+00, -6.95500e-02, -2.83500e-03], + [ 3.34300e-01, 3.76300e-01, -6.90200e-02, -4.81500e-02], + [-5.55200e-01, 6.37900e-03, 7.65600e-03, 5.02400e-03], + [-3.11300e-01, -1.27900e-04, 2.29800e-02, 1.47100e-02], + [-1.59700e-01, -6.57500e-02, -4.25100e-03, -1.11800e-03]]) +# Reaction index: Chemkin #75; RMG #11099 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC(=O)C1C=C1C; + +# Reaction 75 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.80000e+00, -1.50300e+00, -3.66300e-01, 2.19900e-02], + [ 7.89200e+00, 2.54200e+00, -1.54700e-01, -6.07600e-02], + [-1.34400e-01, 4.26000e-01, -3.82200e-02, -4.29400e-02], + [-4.46500e-01, 7.19800e-02, 4.51100e-02, 1.94400e-02], + [-2.43900e-01, -9.81400e-02, -6.04900e-03, 8.04000e-03], + [-1.76800e-01, -1.06400e-01, -7.17000e-03, 6.30500e-03]]) +# Reaction index: Chemkin #76; RMG #11100 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, C=C([O])[CH]C=CC; + +# Reaction 76 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.08900e+00, 9.60700e-01, -3.13400e-01, -3.35500e-02], + [ 2.97200e+00, 1.83200e+00, -4.41700e-02, -1.71900e-03], + [-1.95300e-01, 4.04600e-01, -3.78500e-02, -4.71300e-02], + [-5.52500e-01, -2.80300e-02, 1.19000e-02, -1.59500e-02], + [-2.77900e-01, -4.94800e-02, 2.53900e-02, 1.13000e-02], + [-7.93400e-02, -2.61400e-02, 8.42900e-03, 7.09100e-03]]) +# Reaction index: Chemkin #77; RMG #11101 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, C=C1OC1C=CC; + +# Reaction 77 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.59900e+00, 7.38200e-01, -3.25800e-01, -3.89500e-02], + [ 3.21300e+00, 1.71400e+00, -5.23500e-02, 2.51000e-03], + [ 3.17600e-02, 4.58500e-01, -4.26900e-02, -3.64600e-02], + [-5.67800e-01, 2.34900e-02, 8.42300e-03, -1.92700e-02], + [-3.36300e-01, -4.41900e-02, 2.09900e-02, 6.97500e-03], + [-8.98000e-02, -2.33900e-02, 1.01200e-02, 8.78500e-03]]) +# Reaction index: Chemkin #78; RMG #11102 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC=CC=C1CO1; + +# Reaction 78 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.88700e-01, 7.56000e-01, -3.24100e-01, -3.86300e-02], + [ 3.39400e+00, 1.73100e+00, -5.06300e-02, 2.35700e-03], + [ 9.80000e-03, 4.58400e-01, -4.23000e-02, -3.72100e-02], + [-5.89500e-01, 1.92100e-02, 8.39300e-03, -1.93000e-02], + [-3.44100e-01, -4.59700e-02, 2.11600e-02, 7.27600e-03], + [-9.16800e-02, -2.39100e-02, 1.01200e-02, 8.82500e-03]]) +# Reaction index: Chemkin #79; RMG #11001 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, [CH2]C=CC=C(C)[O]; + +# Reaction 79 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.96700e+00, 1.70800e+00, -2.58700e-01, 8.14500e-03], + [ 6.10600e+00, 1.85800e+00, 5.74500e-02, -2.30400e-02], + [-1.07400e-01, 2.63000e-01, 3.36700e-02, -3.17800e-02], + [-3.37300e-01, 7.42600e-02, 8.67400e-02, 2.52600e-02], + [-8.34300e-02, 3.04700e-02, 5.69500e-02, 1.91700e-02], + [-3.41800e-02, -1.98900e-02, 2.29400e-02, 1.10000e-02]]) +# Reaction index: Chemkin #80; RMG #11103 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC1C=CC(=O)C1; + +# Reaction 80 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.78000e+00, 8.01900e-01, 1.38400e-01, 3.11900e-03], + [ 3.22900e+00, 1.76200e+00, -4.01700e-01, -8.55900e-02], + [-9.93800e-01, -1.96100e-01, 7.50800e-02, 1.23200e-01], + [-5.76300e-01, 2.26200e-01, 1.37200e-01, -7.28800e-02], + [-1.88700e-01, 2.63400e-03, -7.11900e-02, 1.08100e-02], + [-6.47800e-02, -7.07000e-02, 1.45400e-02, 3.96200e-02]]) +# Reaction index: Chemkin #81; RMG #11104 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC=CC1CC1=O; + +# Reaction 81 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.01000e+00, 1.74700e+00, -2.54800e-01, -5.42700e-02], + [ 1.73900e+00, 8.15200e-01, 1.79300e-02, 2.45200e-02], + [ 2.48100e-01, 3.67600e-01, -7.21400e-02, 8.25800e-03], + [-2.35200e-01, 1.92300e-01, -3.91400e-03, -1.78200e-02], + [-2.61700e-01, 6.86800e-02, 4.17400e-02, -8.53400e-03], + [-1.48500e-01, -4.36300e-04, 3.07400e-02, 6.02400e-03]]) +# Reaction index: Chemkin #82; RMG #10989 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, CC1C=CCC1=O; + +# Reaction 82 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.32500e+00, 2.20000e+00, -7.00800e-02, -7.33600e-03], + [-7.16800e-01, 4.26500e-01, -7.40200e-02, 9.36100e-03], + [-3.61000e-01, 2.91500e-01, -4.89700e-02, -2.88400e-03], + [-1.99400e-01, 1.59300e-01, -1.32700e-02, -6.77100e-03], + [-9.14700e-02, 5.95900e-02, 6.94200e-03, -5.87000e-03], + [-3.05300e-02, 7.34200e-03, 1.09600e-02, -2.24400e-03]]) +# Reaction index: Chemkin #83; RMG #11800 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC1=CC=C(C)O1; O=C1C=C[CH]C1, CC1=CC=C(C)O1; + +# Reaction 83 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.44500e+00, -2.83200e+00, -2.31800e-01, 1.59800e-02], + [ 2.81400e+00, 1.55200e+00, -1.58000e-01, -3.56900e-02], + [ 2.88700e-01, 5.77200e-01, -1.25100e-02, -2.17800e-02], + [-3.13700e-01, 1.03200e-01, -5.62900e-04, 1.49400e-03], + [-2.29200e-01, -1.18000e-03, 9.74500e-05, 7.65500e-03], + [-8.45400e-02, 1.71100e-03, 4.89000e-03, 4.49100e-03]]) +# Reaction index: Chemkin #84; RMG #8527 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [CH3]; C[C]=CC=C(C)[O], O=C1C=C[CH]C1; + +# Reaction 84 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [CH3] + O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.72900e+00, -1.87900e+00, -2.51600e-01, 3.81700e-02], + [ 5.57800e+00, 1.93200e+00, -7.55900e-02, -4.80600e-02], + [ 4.15900e-01, 3.29300e-01, -5.62900e-02, -1.03500e-02], + [-3.08800e-01, 4.08400e-02, 1.72100e-02, 2.03200e-02], + [-2.28500e-01, 4.10400e-04, 1.51200e-02, 4.71600e-03], + [-1.65800e-01, -4.99600e-02, -6.64100e-03, 8.57800e-04]]) +# Reaction index: Chemkin #85; RMG #11799 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], C=C1C=CC(C)O1; O=C1C=C[CH]C1, C=C1C=CC(C)O1; + +# Reaction 85 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.76600e+00, -1.17400e+00, -2.06900e-01, 1.13700e-02], + [ 8.92300e-01, 1.17800e+00, -1.59300e-01, -3.44400e-02], + [ 9.35700e-03, 5.13600e-01, -8.06900e-03, -2.53600e-02], + [-2.08700e-01, 1.24900e-01, 2.16900e-02, -4.49600e-03], + [-1.36100e-01, -3.06900e-04, 1.16000e-02, 3.83600e-03], + [-4.91600e-02, -1.16500e-02, 3.44800e-03, 3.01000e-03]]) +# Reaction index: Chemkin #86; RMG #11802 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC12C=CC1(C)O2; O=C1C=C[CH]C1, CC12C=CC1(C)O2; + +# Reaction 86 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC12C=CC1(C)O2 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.14700e-01, -2.40200e+00, -2.67400e-01, 1.18000e-02], + [ 5.63800e+00, 1.89700e+00, -1.32500e-01, -4.38800e-02], + [ 7.50800e-01, 5.08800e-01, -3.26900e-02, -2.19700e-02], + [-3.23300e-01, 3.60300e-02, -1.88200e-02, 6.34100e-03], + [-2.56700e-01, 4.27900e-03, 1.03900e-02, 1.03100e-02], + [-1.28200e-01, -5.33500e-03, 6.00700e-03, 2.10000e-03]]) +# Reaction index: Chemkin #87; RMG #11803 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC(=O)C1C=C1C; O=C1C=C[CH]C1, CC(=O)C1C=C1C; + +# Reaction 87 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.73800e+00, -3.53100e+00, -3.34800e-01, 3.08200e-02], + [ 6.68200e+00, 2.48800e+00, -1.64700e-01, -6.85500e-02], + [ 4.02100e-01, 5.36900e-01, -5.64000e-02, -2.93700e-02], + [-2.87400e-01, 4.13500e-02, 2.40300e-02, 1.62900e-02], + [-1.83000e-01, -1.74700e-02, 1.09900e-02, 8.49100e-03], + [-1.35400e-01, -4.37000e-02, -1.87400e-02, 9.39100e-04]]) +# Reaction index: Chemkin #88; RMG #11804 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], C=C([O])[CH]C=CC; O=C1C=C[CH]C1, C=C([O])[CH]C=CC; + +# Reaction 88 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.49100e+00, -8.03900e-01, -2.22800e-01, 1.15600e-02], + [ 2.05100e+00, 1.51400e+00, -1.26500e-01, -4.77700e-02], + [ 1.22800e-01, 4.83800e-01, 9.50100e-03, -2.91500e-02], + [-3.40600e-01, 3.02300e-02, 1.11600e-02, -2.19600e-03], + [-2.16100e-01, -3.59100e-02, 1.07600e-02, 6.41500e-03], + [-7.09100e-02, -1.28000e-02, 1.19100e-02, 4.58300e-03]]) +# Reaction index: Chemkin #89; RMG #11806 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], C=C1OC1C=CC; O=C1C=C[CH]C1, C=C1OC1C=CC; + +# Reaction 89 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.91300e+00, -9.60000e-01, -2.17700e-01, 1.10600e-02], + [ 2.39700e+00, 1.39000e+00, -1.45600e-01, -4.26800e-02], + [ 3.00600e-01, 5.16200e-01, 3.42200e-03, -2.76600e-02], + [-3.78600e-01, 7.62100e-02, 1.63400e-02, -2.97400e-03], + [-2.77300e-01, -2.35600e-02, 8.60000e-03, 5.35100e-03], + [-8.53600e-02, -1.39200e-02, 7.13400e-03, 3.88200e-03]]) +# Reaction index: Chemkin #90; RMG #11807 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC=CC=C1CO1; O=C1C=C[CH]C1, CC=CC=C1CO1; + +# Reaction 90 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.30800e+00, -9.46600e-01, -2.17500e-01, 1.10000e-02], + [ 2.57400e+00, 1.40500e+00, -1.44000e-01, -4.30400e-02], + [ 2.81300e-01, 5.17300e-01, 4.06400e-03, -2.78300e-02], + [-3.97900e-01, 7.31900e-02, 1.59900e-02, -2.96000e-03], + [-2.84200e-01, -2.51300e-02, 8.58400e-03, 5.44000e-03], + [-8.67500e-02, -1.41700e-02, 7.46500e-03, 3.97100e-03]]) +# Reaction index: Chemkin #91; RMG #11798 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC1C=CC(=O)C1; O=C1C=C[CH]C1, CC1C=CC(=O)C1; + +# Reaction 91 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.34000e+01, 1.59600e-01, -3.98600e-02, 2.65900e-03], + [-6.18200e-01, 2.92100e-01, -7.00100e-02, 3.57700e-03], + [-2.76300e-01, 2.23100e-01, -4.65900e-02, -1.06700e-04], + [-1.54100e-01, 1.39200e-01, -2.07700e-02, -3.19700e-03], + [-7.95700e-02, 6.68400e-02, -2.23800e-03, -4.03000e-03], + [-3.32200e-02, 2.02200e-02, 5.89400e-03, -2.90700e-03]]) +# Reaction index: Chemkin #92; RMG #11805 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], [CH2]C=CC=C(C)[O]; O=C1C=C[CH]C1, [CH2]C=CC=C(C)[O]; + +# Reaction 92 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49000e+00, -3.06300e-01, -2.42200e-01, 1.92300e-02], + [ 4.73400e+00, 1.62100e+00, -2.96200e-02, -6.06600e-02], + [ 2.77700e-01, 2.72800e-01, 4.43600e-03, -2.51100e-02], + [-2.58700e-01, -5.07000e-02, 2.41700e-02, 6.14000e-03], + [-1.23000e-01, -2.65200e-02, 3.54800e-02, 1.09800e-02], + [-5.65200e-02, -2.93100e-02, 4.11100e-03, 5.12700e-03]]) +# Reaction index: Chemkin #93; RMG #11808 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC=CC1CC1=O; O=C1C=C[CH]C1, CC=CC1CC1=O; + +# Reaction 93 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.46600e+00, -3.41700e-01, -1.51200e-01, -5.67400e-02], + [ 1.52700e+00, 7.39900e-01, -1.41100e-01, 4.82300e-02], + [ 3.04300e-01, 3.88700e-01, -6.87700e-02, -2.33100e-02], + [-1.87900e-01, 1.77600e-01, 1.69700e-02, -1.87800e-02], + [-2.54300e-01, 5.32000e-02, 4.09900e-02, 3.21300e-03], + [-1.58700e-01, -2.04500e-04, 2.34000e-02, 9.68200e-03]]) +# Reaction index: Chemkin #94; RMG #11809 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], CC1C=CCC1=O; O=C1C=C[CH]C1, CC1C=CCC1=O; + +# Reaction 94 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.33400e+01, 2.32500e-01, -5.49800e-02, 3.53100e-03], + [-7.29000e-01, 4.11500e-01, -9.06400e-02, 2.80800e-03], + [-3.42500e-01, 2.84900e-01, -4.83500e-02, -4.67900e-03], + [-1.77600e-01, 1.49600e-01, -9.93500e-03, -8.25200e-03], + [-7.88100e-02, 5.29800e-02, 9.26900e-03, -6.11500e-03], + [-2.63700e-02, 5.49800e-03, 1.11600e-02, -1.56200e-03]]) +# Reaction index: Chemkin #95; RMG #11810 +# PDep reaction: PDepNetwork #81 +# Flux pairs: [CH3], [CH2]C=CC(C)[C]=O; O=C1C=C[CH]C1, [CH2]C=CC(C)[C]=O; + +# Reaction 95 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> [CH2]C=CC(C)[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.86500e+00, 4.47200e-01, -9.52200e-02, -8.93900e-03], + [ 1.82300e+00, 7.97000e-01, -9.12100e-02, -1.33000e-03], + [ 2.19100e-01, 4.23200e-01, -1.46100e-02, -1.87100e-02], + [-1.87600e-01, 1.24900e-01, 3.48400e-02, -1.41800e-02], + [-1.39200e-01, -1.56500e-02, 3.38500e-02, -1.86300e-03], + [-5.04000e-02, -4.12000e-02, 1.28700e-02, 5.64900e-03]]) +# Reaction index: Chemkin #96; RMG #12375 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, O=C1C=C[CH]C1; + +# Reaction 96 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.20900e+00, 5.12200e-01, -7.56100e-02, -2.05200e-03], + [ 6.98100e+00, 7.59900e-01, -1.14300e-01, -8.45800e-03], + [-3.21800e-01, 3.75900e-01, -3.97500e-02, -1.56600e-02], + [-1.23500e-01, 1.32900e-01, 1.51600e-02, -1.11400e-02], + [-3.74300e-02, 2.55300e-02, 2.35800e-02, 3.35000e-04], + [-1.22400e-02, -6.65300e-03, 7.71800e-03, 4.92400e-03]]) +# Reaction index: Chemkin #97; RMG #12470 +# PDep reaction: PDepNetwork #85 +# Flux pairs: O=C1C2[CH]CC12, O=C1C=C[CH]C1; + +# Reaction 97 +chebyshev_reaction('O=C1C2[CH]CC12 (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.32300e+00, 1.73900e-01, -2.42500e-01, -1.56900e-02], + [ 7.97200e+00, 1.15500e+00, 5.29400e-02, 6.13500e-03], + [-5.30600e-01, 3.60200e-01, -1.71800e-02, -1.54500e-02], + [-1.99000e-01, 8.03800e-02, 2.55500e-03, -1.14800e-02], + [-3.14600e-02, 1.27900e-02, 1.20900e-02, 1.06700e-04], + [ 7.31000e-03, -9.74200e-04, 3.68600e-03, 3.63900e-03]]) +# Reaction index: Chemkin #98; RMG #12372 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, O=C1C2[CH]CC12; + +# Reaction 98 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> O=C1C2[CH]CC12 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.09900e+00, 1.65800e+00, -2.30000e-01, -2.08600e-02], + [ 6.42100e+00, 5.58400e-01, 1.31700e-01, 1.38900e-02], + [-8.09900e-01, 1.54500e-01, 4.31400e-02, 9.15200e-04], + [-2.05000e-01, 9.18700e-03, 8.21700e-03, -5.58700e-03], + [-1.19700e-02, -5.54400e-03, 2.11000e-03, -2.86900e-03], + [ 1.19600e-02, 4.71900e-03, 1.81200e-04, 4.47000e-04]]) +# Reaction index: Chemkin #99; RMG #12597 +# PDep reaction: PDepNetwork #92 +# Flux pairs: OC1=CC=C[CH]1, O=C1C=C[CH]C1; + +# Reaction 99 +chebyshev_reaction('OC1=CC=C[CH]1 (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.74400e+00, -9.43500e-01, -1.69200e-01, 1.12700e-02], + [ 1.05800e+01, 1.23500e+00, -1.85400e-01, -1.98100e-02], + [-9.00300e-02, 5.29300e-01, 1.42300e-02, -2.95300e-02], + [-1.90800e-01, 1.14300e-01, 3.65800e-02, 8.87300e-03], + [-7.63300e-02, -5.08500e-03, -5.03300e-04, 1.01300e-02], + [-1.21700e-02, -6.93400e-03, -9.02700e-03, -1.30300e-03]]) +# Reaction index: Chemkin #100; RMG #12368 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, OC1=CC=C[CH]1; + +# Reaction 100 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.10600e-01, 4.62600e-01, -6.11700e-02, 6.93000e-04], + [ 8.59600e+00, 3.97400e-01, -1.00000e-01, 1.32500e-02], + [-8.97000e-02, 2.27300e-01, -3.55600e-02, -1.13200e-02], + [-4.39700e-02, 1.03200e-01, -7.39800e-03, 3.30400e-03], + [-2.70500e-02, 4.34900e-02, -8.89500e-03, 7.31100e-03], + [-2.06600e-02, 1.92400e-02, -7.37500e-03, -1.69500e-03]]) +# Reaction index: Chemkin #101; RMG #12481 +# PDep reaction: PDepNetwork #85 +# Flux pairs: O=C1C2[CH]CC12, OC1=CC=C[CH]1; + +# Reaction 101 +chebyshev_reaction('O=C1C2[CH]CC12 (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.29800e-01, 1.08400e-01, -1.94800e-01, -1.18400e-02], + [ 8.97500e+00, 8.41500e-01, 5.79400e-02, 1.78500e-02], + [-1.84300e-01, 1.66600e-01, -4.00800e-02, 1.28800e-03], + [-9.30600e-02, 5.64200e-02, -2.59000e-02, 2.19600e-03], + [-1.95100e-02, 4.44700e-02, -1.37400e-02, 2.69700e-03], + [-2.24300e-03, 2.48700e-02, -5.78600e-03, -2.58300e-03]]) +# Reaction index: Chemkin #102; RMG #13105 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, O=C1C=C[CH]C1; + +# Reaction 102 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.19500e+00, 1.34900e+00, -3.19600e-01, -7.44900e-03], + [ 3.08400e+00, 7.55200e-01, 8.25500e-02, -3.93100e-02], + [-4.01800e-01, 2.57100e-01, 4.68800e-02, 4.34500e-03], + [-8.82200e-02, 7.31700e-02, 6.13700e-03, 9.54200e-03], + [-3.56000e-02, 1.52700e-02, -8.54300e-03, 3.68700e-03], + [-1.94200e-02, 3.90200e-03, -8.08800e-03, -1.01200e-03]]) +# Reaction index: Chemkin #103; RMG #13031 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, [O]C1=CCC=C1; + +# Reaction 103 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> [O]C1=CCC=C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.31800e+00, 2.39100e+00, -6.10700e-02, -3.09600e-02], + [ 2.64600e+00, 1.84400e-01, 3.19700e-02, 1.96100e-02], + [-4.34900e-01, 7.67200e-02, -1.74000e-02, 1.71200e-02], + [-4.89500e-02, 4.66700e-02, -2.29600e-02, 5.22100e-03], + [-1.33900e-02, 3.20700e-02, -1.27300e-02, -1.28200e-03], + [-2.32400e-02, 2.08300e-02, -3.90000e-03, -2.96300e-03]]) +# Reaction index: Chemkin #104; RMG #13025 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, O=C1C2[CH]CC12; + +# Reaction 104 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> O=C1C2[CH]CC12 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.33900e+00, 2.38100e+00, -6.75800e-02, -3.46200e-02], + [ 2.56800e+00, 1.92200e-01, 3.85000e-02, 2.30100e-02], + [-4.79700e-01, 7.59900e-02, -1.70300e-02, 1.72100e-02], + [-6.85500e-02, 4.54900e-02, -2.32600e-02, 5.01500e-03], + [-9.60700e-03, 3.15900e-02, -1.28400e-02, -1.33600e-03], + [-8.97300e-03, 2.07500e-02, -3.91200e-03, -2.94300e-03]]) +# Reaction index: Chemkin #105; RMG #13106 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, OC1=CC=C[CH]1; + +# Reaction 105 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.06100e+00, 7.33600e-01, -1.64000e-01, -6.33600e-03], + [ 3.59700e+00, 6.67600e-01, -8.10200e-02, 2.40700e-02], + [-1.93700e-01, 3.21000e-01, -4.99800e-02, -3.52600e-03], + [-2.31800e-02, 1.33300e-01, -1.91300e-02, -1.30300e-02], + [-2.61300e-02, 4.37000e-02, -1.11300e-03, -8.81100e-03], + [-2.52700e-02, 9.76600e-03, 4.50500e-03, -2.84900e-03]]) +# Reaction index: Chemkin #106; RMG #4377 +# Library reaction: JetSurF2.0 +# Flux pairs: O=C1C=C[CH]C1, [C-]#[O+]; O=C1C=C[CH]C1, [CH]1C=CC1; + +# Reaction 106 +reaction('O=C1C=C[CH]C1 <=> [C-]#[O+] + [CH]1C=CC1', [1.000000e+12, 0.0, 36.0]) +# Reaction index: Chemkin #107; RMG #6986 +# PDep reaction: PDepNetwork #28 +# Flux pairs: CC1=CC=C(C)O1, [CH3]; CC1=CC=C(C)O1, C=CC=C[C]=O; + +# Reaction 107 +chebyshev_reaction('CC1=CC=C(C)O1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.94500e+01, -1.40500e+00, -2.96000e-01, 1.88700e-02], + [ 3.18900e+01, 1.07600e+00, -1.21400e-01, -4.59900e-02], + [ 1.70500e-01, 2.71600e-01, -2.33100e-02, 8.95900e-03], + [-1.69100e-01, 7.94900e-02, -1.83000e-03, -3.28300e-04], + [-1.67400e-01, -3.08900e-02, -7.06300e-03, 1.00700e-02], + [-9.16200e-02, -2.92400e-02, 2.25000e-03, 4.45200e-03]]) +# Reaction index: Chemkin #108; RMG #7021 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [CH3]; C[C]=CC=C(C)[O], C=CC=C[C]=O; + +# Reaction 108 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.76500e+00, -4.89200e-01, -2.05300e-01, 6.69300e-03], + [ 1.07200e+01, 1.04700e+00, -1.01900e-01, -1.99200e-02], + [ 4.15100e-01, 3.73900e-01, 2.48100e-03, 6.25600e-03], + [-3.78900e-01, 1.51200e-01, -1.51500e-02, 1.64100e-03], + [-4.21600e-01, -1.09200e-02, 2.02000e-02, 4.64400e-03], + [-2.98100e-01, -3.87600e-02, 2.72000e-02, -3.71000e-03]]) +# Reaction index: Chemkin #109; RMG #7056 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C=C1C=CC(C)O1, [CH3]; C=C1C=CC(C)O1, C=CC=C[C]=O; + +# Reaction 109 +chebyshev_reaction('C=C1C=CC(C)O1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.33600e+01, 8.00700e-01, -2.65700e-01, -1.50500e-02], + [ 2.66800e+01, 5.05100e-01, -7.57500e-02, -5.98100e-02], + [-4.59200e-01, 1.62600e-01, 4.05100e-02, -2.16200e-02], + [-3.13100e-01, 3.80100e-02, 1.51200e-02, -5.95300e-03], + [-1.52700e-01, -5.40200e-02, 7.73600e-03, 1.13400e-02], + [-8.26600e-02, -3.39700e-02, -1.98900e-03, 4.71200e-03]]) +# Reaction index: Chemkin #110; RMG #7091 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, [CH3]; CC12C=CC1(C)O2, C=CC=C[C]=O; + +# Reaction 110 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.18500e+01, -7.07100e-01, -2.63100e-01, -8.78800e-03], + [ 1.54900e+01, 9.98100e-01, -1.02100e-01, -1.82600e-02], + [ 3.06900e-01, 3.58900e-01, -5.65000e-03, 1.54400e-03], + [-3.95100e-01, 1.29900e-01, -1.60300e-02, 2.22200e-03], + [-3.99000e-01, -2.79600e-02, 1.31700e-02, 7.28100e-03], + [-2.71900e-01, -4.74100e-02, 2.08100e-02, -3.15600e-03]]) +# Reaction index: Chemkin #111; RMG #7126 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, [CH3]; CC(=O)C1C=C1C, C=CC=C[C]=O; + +# Reaction 111 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.85300e+01, -1.68000e+00, -4.21800e-01, 3.10500e-02], + [ 2.11500e+01, 1.62000e+00, -9.17000e-02, -7.95700e-02], + [ 2.96200e-01, 4.56600e-01, 4.70900e-02, -5.73100e-04], + [-3.21000e-01, 4.71600e-02, -3.63900e-03, 1.68900e-02], + [-3.21200e-01, -1.02000e-01, -1.16800e-03, 1.77200e-02], + [-2.30200e-01, -7.46500e-02, 4.79100e-03, -2.12500e-03]]) +# Reaction index: Chemkin #112; RMG #7450 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, [CH3]; C=C([O])[CH]C=CC, C=CC=C[C]=O; + +# Reaction 112 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.87400e+00, 9.72300e-01, -2.22400e-01, -1.53000e-02], + [ 1.41200e+01, 5.96900e-01, -3.03100e-02, -4.93300e-02], + [-4.68100e-01, 1.40100e-01, 5.42000e-02, -1.56300e-02], + [-4.26400e-01, 1.49400e-02, 1.15800e-02, -1.27200e-03], + [-2.86400e-01, -5.89000e-02, 5.18500e-03, 1.23400e-02], + [-1.77400e-01, -2.64800e-02, -3.90500e-03, 3.13500e-03]]) +# Reaction index: Chemkin #113; RMG #8009 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, [CH3]; C=C1OC1C=CC, C=CC=C[C]=O; + +# Reaction 113 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22500e+01, 9.05500e-01, -2.40000e-01, -1.51200e-02], + [ 1.69900e+01, 5.64600e-01, -4.74600e-02, -5.43200e-02], + [-2.28200e-01, 1.52600e-01, 4.92300e-02, -1.80700e-02], + [-4.75400e-01, 2.48300e-02, 1.32200e-02, -3.29200e-03], + [-3.24900e-01, -5.83100e-02, 5.96600e-03, 1.20500e-02], + [-1.62000e-01, -3.10400e-02, -3.37700e-03, 3.84200e-03]]) +# Reaction index: Chemkin #114; RMG #8205 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, [CH3]; CC=CC=C1CO1, C=CC=C[C]=O; + +# Reaction 114 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.21300e+01, 9.12800e-01, -2.38000e-01, -1.50200e-02], + [ 1.69500e+01, 5.69400e-01, -4.50500e-02, -5.37900e-02], + [-2.29000e-01, 1.52400e-01, 5.01000e-02, -1.77100e-02], + [-4.92400e-01, 2.41000e-02, 1.32100e-02, -3.06300e-03], + [-3.34500e-01, -5.85200e-02, 5.87700e-03, 1.21100e-02], + [-1.66700e-01, -3.07800e-02, -3.45100e-03, 3.78500e-03]]) +# Reaction index: Chemkin #115; RMG #9065 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], [CH3]; [CH2]C=CC=C(C)[O], C=CC=C[C]=O; + +# Reaction 115 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04300e+01, 1.33900e+00, -2.77700e-01, -3.80600e-02], + [ 1.73300e+01, 1.62800e-01, 5.49200e-02, -1.87000e-03], + [-3.31800e-01, 2.36900e-01, 6.78900e-02, -1.45400e-02], + [-1.94800e-01, 7.00200e-02, 3.89500e-02, 7.11600e-03], + [-1.05100e-01, 2.67000e-02, 1.89900e-02, 7.04100e-03], + [-6.44800e-02, 1.97500e-02, 9.02600e-03, 2.91300e-03]]) +# Reaction index: Chemkin #116; RMG #9806 +# PDep reaction: PDepNetwork #50 +# Flux pairs: CC1C=CC(=O)C1, [CH3]; CC1C=CC(=O)C1, C=CC=C[C]=O; + +# Reaction 116 +chebyshev_reaction('CC1C=CC(=O)C1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.84800e+01, 8.89000e-01, -2.14800e-01, 1.91900e-03], + [ 3.15900e+01, 6.04800e-01, -1.58300e-02, -3.91800e-02], + [-5.39700e-01, 2.21000e-01, 6.08300e-02, -1.58400e-02], + [-3.57000e-01, 7.85700e-02, 3.55000e-02, -2.00300e-04], + [-1.60800e-01, -2.44400e-02, 1.80800e-02, 1.11700e-02], + [-7.54100e-02, -2.50600e-02, 1.58600e-03, 4.19500e-03]]) +# Reaction index: Chemkin #117; RMG #10079 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, [CH3]; CC=CC1CC1=O, C=CC=C[C]=O; + +# Reaction 117 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46000e+01, 8.92400e-01, -2.43000e-01, -1.70700e-02], + [ 1.92600e+01, 6.34500e-01, -9.37100e-03, -3.94200e-02], + [ 7.41100e-02, 2.18000e-01, 7.80800e-02, -9.61100e-03], + [-1.83200e-01, 7.94300e-02, 3.90500e-02, 3.32000e-03], + [-1.89600e-01, -1.74100e-02, 2.60400e-02, 1.72900e-02], + [-1.17300e-01, -5.21200e-03, 9.73900e-03, 7.13600e-03]]) +# Reaction index: Chemkin #118; RMG #10826 +# PDep reaction: PDepNetwork #56 +# Flux pairs: CC1C=CCC1=O, [CH3]; CC1C=CCC1=O, C=CC=C[C]=O; + +# Reaction 118 +chebyshev_reaction('CC1C=CCC1=O (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.68700e+01, 8.09400e-01, -1.78000e-01, 1.25600e-02], + [ 3.10100e+01, 7.31100e-01, -2.13100e-02, -3.46500e-02], + [-1.35900e-01, 2.27900e-01, 3.61300e-02, -2.67500e-02], + [-1.30900e-01, 4.60000e-02, 2.39000e-02, -7.20200e-03], + [-2.54500e-02, -3.49200e-02, 1.64300e-02, 1.08000e-02], + [ 6.24900e-03, -2.96100e-02, 5.51400e-03, 6.65500e-03]]) +# Reaction index: Chemkin #119; RMG #10997 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, [CH3]; [CH2]C=CC(C)[C]=O, C=CC=C[C]=O; + +# Reaction 119 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.46100e+00, 1.94900e+00, -1.38800e-02, -9.06600e-03], + [ 1.08700e+01, 2.02700e-02, -6.83400e-04, 6.39800e-03], + [ 5.25900e-02, 5.33000e-03, -1.12400e-03, -3.08600e-03], + [ 5.99500e-03, 8.27700e-03, 4.88800e-04, -1.35700e-03], + [-1.43800e-03, 8.00700e-04, 3.02100e-03, 6.98600e-05], + [-3.59300e-03, -5.74200e-04, 1.31500e-03, 8.54800e-04]]) +# Reaction index: Chemkin #120; RMG #13062 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, O=C1C=C[CH]C1; + +# Reaction 120 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.57700e-01, 2.82500e-01, -6.87900e-02, 8.42500e-03], + [ 8.06600e+00, 3.65500e-01, -7.31100e-02, 1.34700e-02], + [-2.54800e-01, 2.22300e-01, -4.70200e-02, 7.84900e-03], + [-1.20400e-01, 1.06000e-01, -1.90500e-02, -2.36000e-03], + [-4.47600e-02, 3.75300e-02, -3.70600e-03, -4.06300e-03], + [-1.12900e-02, 9.68500e-03, -3.08500e-04, -1.51800e-03]]) +# Reaction index: Chemkin #121; RMG #11978 +# PDep reaction: PDepNetwork #81 +# Flux pairs: O=C1C=C[CH]C1, C=CC=C[C]=O; [CH3], [CH3]; + +# Reaction 121 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.55600e-01, -9.19000e-01, -1.61900e-01, -2.22200e-03], + [ 1.03300e+01, 7.10600e-01, 2.01600e-02, -2.51100e-02], + [ 3.93800e-01, 1.68000e-01, 7.63700e-02, -9.80800e-03], + [-2.44700e-02, 3.64000e-02, 2.19000e-02, 2.15700e-03], + [-5.41400e-02, -4.75700e-02, 9.33400e-03, 1.25800e-02], + [-3.89300e-02, -2.54100e-02, -2.69600e-03, 2.48800e-03]]) +# Reaction index: Chemkin #122; RMG #13190 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, [O]C1=CCC=C1; + +# Reaction 122 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> [O]C1=CCC=C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.14500e+00, -6.76000e-01, -2.72800e-01, 2.90200e-02], + [ 8.90500e+00, 1.16400e+00, -4.30200e-02, -5.77800e-02], + [-1.07900e-01, 3.71800e-01, 3.95000e-02, 9.03100e-03], + [-1.29900e-01, 6.12400e-02, -4.31000e-04, 1.61900e-02], + [-6.95100e-02, -3.66200e-03, -1.64400e-02, 2.05800e-03], + [-3.08500e-02, 1.89200e-03, -9.67100e-03, -3.87600e-03]]) +# Reaction index: Chemkin #123; RMG #13191 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, O=C1C2[CH]CC12; + +# Reaction 123 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> O=C1C2[CH]CC12 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.13400e+00, -7.10800e-01, -2.94100e-01, 1.79500e-02], + [ 8.84200e+00, 1.20500e+00, -1.33500e-02, -4.26000e-02], + [-1.60000e-01, 3.58600e-01, 3.15900e-02, 5.02700e-03], + [-1.49300e-01, 5.90000e-02, -1.82600e-03, 1.52200e-02], + [-6.42100e-02, -2.30300e-03, -1.54100e-02, 2.60800e-03], + [-1.62100e-02, 2.18900e-03, -9.42300e-03, -3.67800e-03]]) +# Reaction index: Chemkin #124; RMG #13192 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, OC1=CC=C[CH]1; + +# Reaction 124 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.64800e+00, -2.17600e+00, -3.66000e-01, 3.33300e-02], + [ 1.04300e+01, 1.76300e+00, -1.20200e-01, -4.38700e-02], + [ 3.54500e-02, 5.72500e-01, 2.19800e-02, 7.20300e-03], + [-2.07600e-01, 9.47600e-02, 7.50600e-03, 3.06200e-03], + [-1.01400e-01, -1.06500e-02, -1.84800e-03, -4.20100e-03], + [-2.34700e-02, -7.15800e-03, -4.84900e-04, -1.69800e-03]]) +# Reaction index: Chemkin #125; RMG #13107 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, C=CC=C[C]=O; + +# Reaction 125 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.28400e+00, -2.71100e-01, -3.48300e-01, 3.73800e-03], + [ 4.57200e+00, 1.25600e+00, 3.49900e-02, -1.97200e-02], + [ 1.74800e-01, 4.32200e-01, 6.56500e-03, 1.40400e-02], + [-3.33000e-03, 8.17100e-02, -1.76600e-02, 7.51600e-03], + [-7.55700e-02, -7.94500e-03, -1.54300e-02, -2.93200e-03], + [-5.31400e-02, -3.83600e-03, -6.00900e-03, -4.88100e-03]]) +# Reaction index: Chemkin #126; RMG #1839 +# Library reaction: CurranPentane +# Flux pairs: [C-]#[O+], C=CC=C[C]=O; [CH]=CC=C, C=CC=C[C]=O; + +# Reaction 126 +reaction('[C-]#[O+] + [CH]=CC=C <=> C=CC=C[C]=O', [1.510000e+11, 0.0, 4.81]) +# Reaction index: Chemkin #127; RMG #13333 +# PDep reaction: PDepNetwork #130 +# Flux pairs: [CH]=CC=C, [CH]1C=CC1; + +# Reaction 127 +chebyshev_reaction('[CH]=CC=C (+ M) <=> [CH]1C=CC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.63800e+00, 4.56700e-01, -1.10700e-01, 1.04400e-02], + [ 7.00600e+00, 6.22400e-01, -9.29700e-02, -1.70400e-02], + [-4.12600e-01, 2.90800e-01, -2.08000e-03, -1.85700e-02], + [-1.62800e-01, 8.97700e-02, 2.21500e-02, -6.14600e-03], + [-5.34500e-02, 1.14600e-02, 1.42200e-02, 1.62400e-03], + [-1.37600e-02, -5.02400e-03, 3.48300e-03, 2.64400e-03]]) +# Reaction index: Chemkin #128; RMG #13377 +# PDep reaction: PDepNetwork #132 +# Flux pairs: [CH]1C2CC12, [CH]1C=CC1; + +# Reaction 128 +chebyshev_reaction('[CH]1C2CC12 (+ M) <=> [CH]1C=CC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.65200e+00, 7.97800e-01, -1.84600e-01, 1.66600e-02], + [ 4.37600e+00, 7.34900e-01, -2.34600e-02, -4.67500e-02], + [-3.55800e-01, 2.34700e-01, 3.22400e-02, -9.60200e-03], + [-1.56000e-01, 1.96000e-02, 2.33300e-02, 7.69900e-03], + [-5.13000e-02, -1.30600e-02, 6.45800e-03, 7.83900e-03], + [-1.60900e-02, 4.57200e-05, 1.70400e-03, 3.68600e-03]]) +# Reaction index: Chemkin #129; RMG #13401 +# PDep reaction: PDepNetwork #132 +# Flux pairs: [CH]1C2CC12, [CH]=CC=C; + +# Reaction 129 +chebyshev_reaction('[CH]1C2CC12 (+ M) <=> [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.05300e+00, 2.15100e-02, -1.99500e-01, 5.57600e-02], + [ 6.15500e+00, 1.80800e+00, 1.67700e-01, -5.30100e-02], + [ 6.69900e-02, 3.17700e-01, 2.72400e-02, -2.66900e-02], + [-1.21100e-01, -1.61200e-01, -5.48600e-02, -4.21800e-03], + [-4.34900e-02, -7.25300e-02, -1.04800e-02, 1.42500e-02], + [ 1.17600e-04, 2.90200e-02, 1.79700e-02, 7.47900e-03]]) +# Reaction index: Chemkin #130; RMG #13383 +# PDep reaction: PDepNetwork #133 +# Flux pairs: [CH2]C1C=C1, [CH]1C=CC1; + +# Reaction 130 +chebyshev_reaction('[CH2]C1C=C1 (+ M) <=> [CH]1C=CC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.82900e+00, 3.31200e-01, -3.24200e-01, -1.79800e-02], + [ 1.13700e+00, 1.33000e+00, 1.34800e-01, -7.91700e-03], + [-1.49500e-01, 3.09000e-01, 8.57600e-02, 7.98600e-03], + [-2.11600e-01, -3.63700e-03, 1.74900e-02, 9.16000e-04], + [-1.14100e-01, -4.03100e-02, -9.07500e-03, 8.24100e-04], + [-3.54900e-02, -1.00000e-02, -6.64800e-03, 2.89600e-03]]) +# Reaction index: Chemkin #131; RMG #13387 +# PDep reaction: PDepNetwork #133 +# Flux pairs: [CH2]C1C=C1, [CH]=CC=C; + +# Reaction 131 +chebyshev_reaction('[CH2]C1C=C1 (+ M) <=> [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.32700e+00, 1.53600e+00, -2.53400e-01, -2.62000e-02], + [ 4.69700e-03, 6.08200e-01, 1.38400e-01, -2.07100e-02], + [-4.50700e-02, -1.21500e-03, 7.80000e-02, 2.14800e-02], + [ 8.54500e-03, -7.73700e-02, 1.07700e-02, 1.66100e-02], + [ 6.78200e-03, -2.70700e-02, -1.83900e-02, 8.30700e-03], + [-9.49100e-03, 1.93500e-02, -2.13000e-02, 9.53300e-04]]) +# Reaction index: Chemkin #132; RMG #13386 +# PDep reaction: PDepNetwork #133 +# Flux pairs: [CH2]C1C=C1, [CH]1C2CC12; + +# Reaction 132 +chebyshev_reaction('[CH2]C1C=C1 (+ M) <=> [CH]1C2CC12 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.67400e+00, 1.48600e+00, 2.21100e-01, 7.00200e-02], + [ 3.23300e+00, 1.94100e+00, 4.14000e-02, -1.98400e-01], + [-3.32700e-01, -4.50200e-01, -1.00700e-01, 1.23100e-01], + [-1.53600e-01, -1.28000e-01, 6.25100e-02, 2.58400e-02], + [-5.03500e-02, 6.86400e-04, 1.92200e-03, -5.41200e-03], + [-2.88300e-02, 2.32200e-02, -2.22600e-02, 9.49600e-04]]) +# Reaction index: Chemkin #133; RMG #1217 +# Library reaction: CurranPentane +# Flux pairs: [H], [CH]=CC=C; C#CC=C, [CH]=CC=C; + +# Reaction 133 +pdep_arrhenius('[H] + C#CC=C <=> [CH]=CC=C', + [(0.0132, 'atm'), 1.200000e+51, -12.57, 12.3], + [(0.0263, 'atm'), 4.200000e+50, -12.34, 12.5], + [(0.12, 'atm'), 1.100000e+50, -11.94, 13.4], + [(1.0, 'atm'), 1.300000e+51, -11.92, 16.5], + [(10.0, 'atm'), 6.200000e+45, -10.08, 15.8]) +# Reaction index: Chemkin #134; RMG #4386 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]1C=CC1, [H]; [CH]1C=CC1, C#CC=C; + +# Reaction 134 +reaction('[CH]1C=CC1 <=> [H] + C#CC=C', [3.000000e+12, 0.0, 52.0]) +# Reaction index: Chemkin #135; RMG #14483 +# PDep reaction: PDepNetwork #136 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [H], [H]; + +# Reaction 135 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> [H] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10200e+01, -1.58700e-01, -9.14500e-02, -3.63800e-02], + [ 1.87300e+01, 7.03600e-02, 4.33600e-02, 2.03300e-02], + [-1.17200e+00, 3.99100e-02, 1.87800e-02, 4.27600e-03], + [-4.22800e-01, -9.54500e-03, -4.68900e-03, -2.05300e-03], + [-1.50400e-01, 2.86200e-03, 1.75100e-04, -1.10700e-03], + [-5.04700e-02, 1.25100e-02, 5.44400e-03, 7.08000e-04]]) +# Reaction index: Chemkin #136; RMG #15 +# Library reaction: primaryH2O2 +# Flux pairs: [O], [O][O]; [O], [O][O]; + +# Reaction 136 +three_body_reaction('[O] + [O] + M <=> [O][O] + M', [1.000000e+17, -1.0, 0.0], + efficiencies='Ar:0.0 O:5.0 [O]:28.8 [O][O]:8.0') +# Reaction index: Chemkin #137; RMG #16 +# Library reaction: primaryH2O2 +# Flux pairs: [O], [O][O]; Ar, Ar; [O], Ar; + +# Reaction 137 +reaction('Ar + [O] + [O] <=> Ar + [O][O]', [1.886000e+13, 0.0, -1.788]) +# Reaction index: Chemkin #138; RMG #14578 +# PDep reaction: PDepNetwork #135 +# Flux pairs: CC1=CC=C(C)O1, C=C1C=CC(C)O1; [H], [H]; + +# Reaction 138 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> [H] + C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.43100e+00, -5.30700e-01, 1.49700e-01, 3.00500e-03], + [ 6.72700e+00, 2.08600e-01, -1.58500e-01, 4.24800e-02], + [ 4.08900e-01, 2.20500e-01, -4.61800e-02, -2.10700e-02], + [ 6.91600e-02, 9.52100e-02, 1.87600e-02, -2.71000e-02], + [ 3.29700e-02, 4.58900e-04, 2.03300e-02, -5.31400e-03], + [ 1.80400e-02, -1.05800e-02, 3.64400e-03, 3.82700e-03]]) +# Reaction index: Chemkin #139; RMG #14501 +# PDep reaction: PDepNetwork #136 +# Flux pairs: [H], CC=CC=C(C)[O]; CC1=CC=C(C)O1, CC=CC=C(C)[O]; + +# Reaction 139 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> CC=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.57800e-01, -5.06800e-01, -2.32500e-01, -4.49600e-02], + [ 9.41800e+00, 3.74300e-01, 1.46100e-01, 5.07000e-03], + [-4.25000e-02, 1.34800e-01, 6.59400e-02, 1.53500e-02], + [-1.61400e-01, -1.73000e-02, 9.85800e-03, 1.63400e-02], + [-9.12200e-02, -3.45800e-03, -9.53600e-04, 2.24700e-03], + [-4.20500e-02, -6.25200e-04, -2.55400e-03, -1.70100e-03]], + options='duplicate') +# Reaction index: Chemkin #140; RMG #14585 +# PDep reaction: PDepNetwork #135 +# Flux pairs: [H], CC=CC=C(C)[O]; CC1=CC=C(C)O1, CC=CC=C(C)[O]; + +# Reaction 140 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> CC=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.12200e+01, 1.05200e-02, -1.63500e-01, -3.22700e-03], + [ 1.37000e+00, 7.43100e-01, -2.06900e-02, 6.24400e-03], + [-1.78800e-01, 2.24200e-01, -4.83700e-02, -2.75700e-03], + [-1.45100e-01, 1.13400e-01, -2.15900e-02, -7.60400e-03], + [-8.70400e-02, 7.06300e-02, -1.61000e-03, -7.97300e-03], + [-5.17500e-02, 4.26300e-02, 5.54000e-03, -5.47900e-03]], + options='duplicate') +# Reaction index: Chemkin #141; RMG #14686 +# PDep reaction: PDepNetwork #135 +# Flux pairs: CC1=CC=C(C)O1, C=C([O])[CH]C=CC; [H], [H]; + +# Reaction 141 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> [H] + C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.17800e+00, -8.76800e-01, -2.65800e-01, 2.10100e-04], + [ 1.77800e+01, 6.02800e-01, 7.96200e-02, -6.08800e-02], + [ 8.86000e-02, 8.42500e-02, 7.15100e-02, 1.09300e-02], + [-5.59000e-02, 1.35400e-02, 1.98800e-02, 1.30000e-02], + [-2.05000e-02, 3.54100e-02, 8.80900e-03, 1.31400e-03], + [-9.39200e-03, 2.53400e-02, 9.97800e-03, 2.78800e-04]]) +# Reaction index: Chemkin #142; RMG #14687 +# PDep reaction: PDepNetwork #135 +# Flux pairs: CC1=CC=C(C)O1, [CH2]C=CC=C(C)[O]; [H], [H]; + +# Reaction 142 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> [H] + [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.27400e+00, -9.30100e-01, -2.46600e-01, 1.27900e-03], + [ 1.55300e+01, 6.20400e-01, 4.44700e-02, -5.78900e-02], + [ 9.11400e-02, 9.73200e-02, 6.91100e-02, 1.79000e-03], + [-5.43000e-02, 1.50500e-02, 2.66200e-02, 1.29700e-02], + [-1.92000e-02, 3.54500e-02, 1.04400e-02, 3.42700e-03], + [-7.63200e-03, 2.69000e-02, 9.46600e-03, 4.19100e-04]]) +# Reaction index: Chemkin #143; RMG #1873 +# Library reaction: CurranPentane +# Flux pairs: [CH2]C=CC=C, [CH]=CC=C; [H], [CH3]; + +# Reaction 143 +reaction('[H] + [CH2]C=CC=C <=> [CH3] + [CH]=CC=C', [2.900000e+26, -2.18, 36.77]) +# Reaction index: Chemkin #144; RMG #14809 +# PDep reaction: PDepNetwork #172 +# Flux pairs: CC=CC=C(C)[O], [H]; CC=CC=C(C)[O], C=C([O])[CH]C=CC; + +# Reaction 144 +chebyshev_reaction('CC=CC=C(C)[O] (+ M) <=> [H] + C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.25500e+01, 1.06400e+00, -2.78300e-01, 3.85400e-03], + [ 2.65600e+01, 5.51200e-01, 5.50900e-02, -6.23100e-02], + [-1.00200e-01, 8.25000e-02, 6.28600e-02, 4.91000e-03], + [-7.80400e-02, 2.49200e-02, 2.03200e-02, 9.05500e-03], + [-8.72300e-02, 4.54900e-02, 1.02900e-02, -4.56800e-04], + [-6.65900e-02, 3.21200e-02, 1.10400e-02, -6.93700e-04]]) +# Reaction index: Chemkin #145; RMG #14810 +# PDep reaction: PDepNetwork #172 +# Flux pairs: CC=CC=C(C)[O], [H]; CC=CC=C(C)[O], [CH2]C=CC=C(C)[O]; + +# Reaction 145 +chebyshev_reaction('CC=CC=C(C)[O] (+ M) <=> [H] + [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.93700e+01, 1.00200e+00, -2.57400e-01, 5.30600e-03], + [ 2.42000e+01, 5.59800e-01, 1.81900e-02, -5.71700e-02], + [-1.33100e-01, 9.46100e-02, 5.66900e-02, -4.46900e-03], + [-8.24700e-02, 2.72100e-02, 2.53400e-02, 7.91300e-03], + [-8.52400e-02, 4.59100e-02, 1.16200e-02, 1.06300e-03], + [-6.35500e-02, 3.39000e-02, 1.03700e-02, -7.94300e-04]]) +# Reaction index: Chemkin #146; RMG #14811 +# PDep reaction: PDepNetwork #172 +# Flux pairs: CC=CC=C(C)[O], [H]; CC=CC=C(C)[O], C[C]=CC=C(C)[O]; + +# Reaction 146 +chebyshev_reaction('CC=CC=C(C)[O] (+ M) <=> [H] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57600e+01, 1.56500e+00, -2.13900e-01, -5.45200e-02], + [ 2.83500e+01, 1.98900e-01, 7.65800e-02, 1.90900e-03], + [-1.33000e+00, 9.47700e-02, 4.48800e-02, 8.42900e-03], + [-3.76800e-01, -2.50700e-02, -5.41300e-04, 9.11800e-03], + [-2.17700e-01, 3.96000e-02, 1.50100e-02, 1.06800e-03], + [-1.12700e-01, 2.57000e-02, 1.17400e-02, 1.73900e-03]]) +# Reaction index: Chemkin #147; RMG #1855 +# Library reaction: CurranPentane +# Flux pairs: [CH]1C=CCC1, [CH2]C=CC=C; + +# Reaction 147 +reaction('[CH]1C=CCC1 <=> [CH2]C=CC=C', [3.200000e+15, 0.0, 39.5]) +# Reaction index: Chemkin #148; RMG #14919 +# PDep reaction: PDepNetwork #172 +# Flux pairs: CC=CC=C(C)[O], [H]; CC=CC=C(C)[O], C=C1C=CC(C)O1; + +# Reaction 148 +chebyshev_reaction('CC=CC=C(C)[O] (+ M) <=> [H] + C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.48200e+00, 3.82500e-01, -1.21100e-01, 6.63500e-03], + [ 1.44900e+01, 5.11700e-01, -1.10000e-01, -6.70000e-03], + [-1.82000e-01, 2.71800e-01, -3.24300e-02, -9.33700e-03], + [-1.14500e-01, 1.21000e-01, 5.79600e-03, -1.27000e-02], + [-7.83600e-02, 6.03600e-02, 1.24000e-02, -8.57400e-03], + [-5.52500e-02, 3.70700e-02, 8.44800e-03, -3.25800e-03]]) +# Reaction index: Chemkin #149; RMG #14587 +# PDep reaction: PDepNetwork #135 +# Flux pairs: CC1=CC=C(C)O1, CC1=CC=CO1; [H], [CH3]; + +# Reaction 149 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> [CH3] + CC1=CC=CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.01500e+01, -6.01000e-01, -5.63500e-02, -7.42600e-03], + [ 2.53700e+00, 4.71700e-01, 9.52900e-02, 8.31000e-03], + [ 2.71500e-01, 1.07400e-02, -1.18400e-02, 1.49300e-02], + [ 2.98800e-02, 3.50100e-02, -4.25800e-02, 4.46400e-03], + [-6.21100e-03, 3.88100e-02, -1.64500e-02, -8.91400e-03], + [ 8.88300e-05, 1.23800e-02, 6.76100e-03, -1.02800e-02]]) +# Reaction index: Chemkin #150; RMG #14926 +# PDep reaction: PDepNetwork #172 +# Flux pairs: CC=CC=C(C)[O], [CH3]; CC=CC=C(C)[O], CC1=CC=CO1; + +# Reaction 150 +chebyshev_reaction('CC=CC=C(C)[O] (+ M) <=> [CH3] + CC1=CC=CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51100e+00, -1.90500e-01, -1.63200e-01, 6.00500e-04], + [ 1.04800e+01, 8.44500e-01, -1.23000e-02, 2.86100e-03], + [-4.02100e-01, 2.09300e-01, -3.93300e-02, 2.44000e-04], + [-1.76700e-01, 8.86700e-02, -2.52700e-02, -4.46100e-03], + [-8.88100e-02, 6.36000e-02, -9.75900e-03, -5.80800e-03], + [-5.07100e-02, 4.40100e-02, -9.12700e-05, -5.05400e-03]]) +# Reaction index: Chemkin #151; RMG #15363 +# PDep reaction: PDepNetwork #56 +# Flux pairs: CC1C=CCC1=O, [CH3]; CC1C=CCC1=O, [O]C1=CCC=C1; + +# Reaction 151 +chebyshev_reaction('CC1C=CCC1=O (+ M) <=> [CH3] + [O]C1=CCC=C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.31600e+01, 4.16600e-01, -1.54200e-01, -1.41900e-02], + [ 2.68000e+01, 7.60100e-01, -5.44600e-02, 6.69900e-03], + [-2.28400e-01, 3.22100e-01, -1.60600e-02, -1.63200e-02], + [-1.33300e-01, 8.94000e-02, 2.39200e-02, -1.18900e-02], + [-4.75100e-02, 3.04700e-03, 2.53300e-02, -4.87200e-03], + [-5.60300e-03, -1.81200e-02, 8.69300e-03, 2.61300e-03]]) +# Reaction index: Chemkin #152; RMG #1860 +# Library reaction: CurranPentane +# Flux pairs: [H], [CH]1C=CCC1; C1=CCC=C1, [CH]1C=CCC1; + +# Reaction 152 +reaction('[H] + C1=CCC=C1 <=> [CH]1C=CCC1', [2.400000e+73, -17.85, 31.5]) +# Reaction index: Chemkin #153; RMG #1861 +# Library reaction: CurranPentane +# Flux pairs: [H], [CH2]C=CC=C; C1=CCC=C1, [CH2]C=CC=C; + +# Reaction 153 +reaction('[H] + C1=CCC=C1 <=> [CH2]C=CC=C', [1.100000e+14, -0.16, 3.1]) +# Reaction index: Chemkin #154; RMG #4368 +# Library reaction: JetSurF2.0 + +# Reaction 154 +reaction('[O] + C1=CCC=C1 <=> [H] + O=C1C=C[CH]C1', [8.910000e+12, -0.15, 0.59], + options='duplicate') +# Reaction index: Chemkin #155; RMG #4368 +# Library reaction: JetSurF2.0 + +# Reaction 155 +reaction('[O] + C1=CCC=C1 <=> [H] + O=C1C=C[CH]C1', [5.600000e+12, -0.06, 0.2], + options='duplicate') +# Reaction index: Chemkin #156; RMG #4369 +# Library reaction: JetSurF2.0 +# Flux pairs: C1=CCC=C1, [CH]=CC=C; [O], [H]; [O], [C-]#[O+]; + +# Reaction 156 +reaction('[O] + C1=CCC=C1 <=> [H] + [C-]#[O+] + [CH]=CC=C', [8.700000e+51, -11.09, 33.24]) +# Reaction index: Chemkin #157; RMG #69 +# Library reaction: C2H2_init +# Flux pairs: C#C, C#CC=C; C#C, C#CC=C; + +# Reaction 157 +pdep_arrhenius('C#C + C#C <=> C#CC=C', + [(0.000987, 'atm'), 1.280000e+54, -12.65, 68.65], + [(0.000987, 'atm'), 1.770000e+88, -24.08, 73.9], + [(0.009869, 'atm'), 3.090000e+36, -7.64, 56.79], + [(0.009869, 'atm'), 1.490000e+62, -14.56, 79.73], + [(0.09869, 'atm'), 2.690000e+52, -11.49, 76.01], + [(0.09869, 'atm'), 2.480000e+41, -9.12, 58.94], + [(0.9869, 'atm'), 2.640000e+44, -8.98, 74.0], + [(0.9869, 'atm'), 3.000000e+33, -6.64, 56.15], + [(9.869, 'atm'), 4.300000e+23, -3.6, 52.31], + [(9.869, 'atm'), 7.660000e+33, -5.84, 69.45], + [(98.69, 'atm'), 6.500000e+26, -3.75, 67.72], + [(98.69, 'atm'), 9.560000e+11, 0.0, 47.72]) +# Reaction index: Chemkin #158; RMG #817 +# Library reaction: CurranPentane +# Flux pairs: [CH3], [CH2]C=C; C#C, [CH2]C=C; + +# Reaction 158 +pdep_arrhenius('[CH3] + C#C <=> [CH2]C=C', + [(0.1, 'atm'), 8.200000e+53, -13.32, 33.2], + [(1.0, 'atm'), 2.680000e+53, -12.82, 35.73], + [(2.0, 'atm'), 3.640000e+52, -12.46, 36.127], + [(5.0, 'atm'), 1.040000e+51, -11.89, 36.476], + [(10.0, 'atm'), 4.400000e+49, -11.4, 36.7], + [(100.0, 'atm'), 3.800000e+44, -9.63, 37.6]) +# Reaction index: Chemkin #159; RMG #1717 +# Library reaction: CurranPentane +# Flux pairs: C#C, [CH2]C=CC=C; [CH2]C=C, [CH2]C=CC=C; + +# Reaction 159 +reaction('C#C + [CH2]C=C <=> [CH2]C=CC=C', [1.000000e+12, 0.0, 6.883]) +# Reaction index: Chemkin #160; RMG #1803 +# Library reaction: CurranPentane +# Flux pairs: C1=CCC=C1, [CH2]C=C; [H], C#C; + +# Reaction 160 +reaction('[H] + C1=CCC=C1 <=> C#C + [CH2]C=C', [1.548000e+37, -6.18, 32.89]) +# Reaction index: Chemkin #161; RMG #14713 +# PDep reaction: PDepNetwork #135 +# Flux pairs: [H], C=C([O])C=CCC; CC1=CC=C(C)O1, C=C([O])C=CCC; + +# Reaction 161 +chebyshev_reaction('[H] + CC1=CC=C(C)O1 (+ M) <=> C=C([O])C=CCC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.40400e+00, -1.44000e+00, -2.91600e-01, 2.21300e-02], + [ 2.34800e+00, 1.21600e+00, -1.59200e-01, -1.68000e-03], + [-1.48200e-01, 4.07600e-01, -4.56300e-02, -3.43900e-02], + [-1.90300e-01, 2.03000e-01, 7.62100e-03, -2.08400e-02], + [-7.76900e-02, 1.33100e-01, 1.12900e-02, -8.64800e-03], + [-3.55700e-02, 7.77500e-02, 1.14000e-02, -5.26400e-03]]) +# Reaction index: Chemkin #162; RMG #19212 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, CC=CC=C(C)[O]; + +# Reaction 162 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> CC=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.80700e+00, 3.03600e-01, -1.00100e-01, 1.15800e-02], + [ 4.86000e+00, 5.31400e-01, -1.64300e-01, 1.30500e-02], + [-1.41600e-01, 3.64700e-01, -9.04400e-02, -4.69900e-03], + [-1.36500e-01, 2.10700e-01, -3.17900e-02, -1.29700e-02], + [-9.31600e-02, 1.15100e-01, -5.80100e-03, -1.06100e-02], + [-5.97000e-02, 6.46300e-02, 7.19700e-04, -5.73300e-03]]) +# Reaction index: Chemkin #163; RMG #19186 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, [H]; C=C([O])C=CCC, C=C([O])[CH]C=CC; + +# Reaction 163 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> [H] + C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.12700e+01, 1.04600e+00, -2.88700e-01, 1.40300e-03], + [ 2.55700e+01, 5.01000e-01, 3.76700e-02, -6.21900e-02], + [-8.66200e-02, 7.84900e-02, 5.87400e-02, 2.30300e-03], + [-1.03700e-01, 5.74100e-02, 2.81800e-02, 4.68900e-03], + [-1.02000e-01, 6.39500e-02, 1.70100e-02, -1.52200e-03], + [-6.23300e-02, 3.28700e-02, 1.22000e-02, 4.93400e-06]]) +# Reaction index: Chemkin #164; RMG #19220 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, [H]; C=C([O])C=CCC, [CH2]C=CC=C(C)[O]; + +# Reaction 164 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> [H] + [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.89700e+01, 1.37700e-01, -5.52700e-01, -4.40900e-03], + [ 2.32500e+01, 9.54000e-01, 7.88800e-02, -1.00600e-01], + [-2.80200e-01, 1.26200e-01, 9.80000e-02, 6.53700e-03], + [-1.79900e-01, 7.62400e-02, 4.04300e-02, 9.51900e-03], + [-1.03500e-01, 1.09300e-01, 2.51400e-02, -3.74200e-03], + [-5.36200e-02, 6.62600e-02, 2.06000e-02, -2.13900e-03]]) +# Reaction index: Chemkin #165; RMG #19221 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, [H]; C=C([O])C=CCC, C[C]=CC=C(C)[O]; + +# Reaction 165 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> [H] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.52800e+01, 1.07300e+00, -4.53200e-01, -1.11300e-01], + [ 2.72700e+01, 4.13200e-01, 1.56800e-01, -4.17000e-05], + [-1.50000e+00, 8.49700e-02, 5.39200e-02, 2.10600e-02], + [-4.85300e-01, 1.16800e-02, 1.43700e-02, 1.06500e-02], + [-2.47500e-01, 9.23600e-02, 3.58000e-02, 1.37000e-03], + [-1.07000e-01, 5.19000e-02, 2.33000e-02, 3.21900e-03]]) +# Reaction index: Chemkin #166; RMG #20539 +# PDep reaction: PDepNetwork #337 +# Flux pairs: C[C]=CC=C[O], CC1=CC=CO1; + +# Reaction 166 +chebyshev_reaction('C[C]=CC=C[O] (+ M) <=> CC1=CC=CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.66000e+00, 2.77700e+00, -1.08200e-01, 1.46500e-02], + [-2.18500e+00, 9.30800e-01, -1.25500e-02, -2.10700e-02], + [-1.08900e+00, 2.71100e-01, 6.67100e-02, -8.93500e-03], + [-4.55200e-01, -3.62600e-03, 3.04500e-02, 6.06700e-03], + [-1.39100e-01, -4.40600e-02, -1.47800e-03, 3.90300e-03], + [-1.55300e-02, -2.33800e-02, -6.38000e-03, -1.02200e-04]]) +# Reaction index: Chemkin #167; RMG #15201 +# PDep reaction: PDepNetwork #192 +# Flux pairs: CC1=CC=CO1, C[C]=CC=C[O]; [O][O], [O][O]; + +# Reaction 167 +chebyshev_reaction('[O][O] + CC1=CC=CO1 (+ M) <=> [O][O] + C[C]=CC=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.65700e+01, -6.08500e-06, -4.23500e-06, -2.35200e-06], + [ 4.12900e+01, 3.84800e-06, 2.67900e-06, 1.48700e-06], + [ 1.66700e-01, -5.47200e-08, -3.80900e-08, -2.11500e-08], + [ 2.09900e-02, 2.85200e-08, 1.98500e-08, 1.10200e-08], + [-2.75600e-04, 1.02700e-08, 7.14800e-09, 3.96900e-09], + [ 1.65700e-04, 1.82300e-09, 1.26900e-09, 7.04600e-10]]) +# Reaction index: Chemkin #168; RMG #20152 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, [CH3]; C=C([O])C=CCC, CC1=CC=CO1; + +# Reaction 168 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> [CH3] + CC1=CC=CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.20400e+00, -1.65500e+00, -2.78600e-01, 2.23000e-02], + [ 1.03800e+01, 1.26900e+00, -1.47100e-01, 2.66500e-03], + [-3.62000e-01, 3.78500e-01, -5.56200e-02, -2.65900e-02], + [-2.11500e-01, 1.87800e-01, -5.99700e-03, -2.04100e-02], + [-7.30300e-02, 1.32400e-01, 3.54200e-03, -9.58000e-03], + [-3.23600e-02, 8.07800e-02, 7.82800e-03, -5.61500e-03]]) +# Reaction index: Chemkin #169; RMG #20153 +# PDep reaction: PDepNetwork #336 +# Flux pairs: C=C([O])C=CCC, [H]; C=C([O])C=CCC, C=C1C=CC(C)O1; + +# Reaction 169 +chebyshev_reaction('C=C([O])C=CCC (+ M) <=> [H] + C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.69600e+00, -1.01100e+00, -3.25900e-01, 4.36200e-02], + [ 1.40600e+01, 1.06200e+00, -1.89100e-01, -4.26300e-02], + [-2.14500e-01, 4.18900e-01, 8.76300e-03, -3.71300e-02], + [-1.79500e-01, 1.90100e-01, 3.07100e-02, -1.66100e-02], + [-8.02700e-02, 1.24300e-01, 1.80700e-02, -8.83900e-03], + [-4.12000e-02, 7.38800e-02, 1.36300e-02, -4.60500e-03]]) +# Reaction index: Chemkin #170; RMG #230 +# Library reaction: CurranPentane +# Flux pairs: [CH3], CC; [CH3], CC; + +# Reaction 170 +falloff_reaction('[CH3] + [CH3] (+ M) <=> CC (+ M)', + kf=[2.277000e+15, -0.69, 0.175], + kf0=[8.054000e+31, -3.75, 0.982], + efficiencies='[C-]#[O+]:2.0 O:5.0', + falloff=Troe(A=0.0, T3=570.0, T1=1e+30, T2=1e+30)) +# Reaction index: Chemkin #171; RMG #2 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [OH]; [H], [OH]; [H], [OH]; + +# Reaction 171 +reaction('[O][O] + [H] + [H] <=> [OH] + [OH]', [4.000000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #172; RMG #3 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O][O]; [H], [OH]; [O], [OH]; + +# Reaction 172 +#reaction('[O] + [O][O] + [H] <=> [O][O] + [OH]', [7.350000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #173; RMG #6 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [OH]; [H], [O]; + +# Reaction 173 +reaction('[O][O] + [H] <=> [O] + [OH]', [1.040000e+14, 0.0, 15.286]) +# Reaction index: Chemkin #174; RMG #18 +# Library reaction: primaryH2O2 +# Flux pairs: [O], [OH]; [H], [OH]; + +# Reaction 174 +three_body_reaction('[O] + [H] + M <=> [OH] + M', [6.750000e+18, -1.0, 0.0], + efficiencies='Ar:0.75 [C-]#[O+]:1.9 [H][H]:2.5 O:12.0') +# Reaction index: Chemkin #175; RMG #400 +# Library reaction: CurranPentane +# Flux pairs: C#C, [C-]#[O+]; [OH], [CH3]; + +# Reaction 175 +pdep_arrhenius('[OH] + C#C <=> [C-]#[O+] + [CH3]', + [(0.01, 'atm'), 4.757000e+05, 1.68, -0.33], + [(0.025, 'atm'), 4.372000e+06, 1.4, 0.227], + [(0.1, 'atm'), 7.648000e+07, 1.05, 1.115], + [(1.0, 'atm'), 1.277000e+09, 0.73, 2.579], + [(10.0, 'atm'), 4.312000e+08, 0.92, 3.736], + [(100.0, 'atm'), 8.250000e+05, 1.77, 4.697]) +# Reaction index: Chemkin #176; RMG #1857 +# Library reaction: CurranPentane +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [O], [OH]; + +# Reaction 176 +reaction('[O] + [CH]1C=CCC1 <=> [OH] + C1=CCC=C1', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #177; RMG #20766 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [O], [OH]; +# Estimated from node Root_Ext-1R!H-R_4R->O + +# Reaction 177 +reaction('[O] + [CH]=CC=C <=> [OH] + C#CC=C', [2.750170e+24, -3.93, 0.77]) +# Reaction index: Chemkin #178; RMG #20845 +# PDep reaction: PDepNetwork #341 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [O], [O]; + +# Reaction 178 +chebyshev_reaction('[O] + CC1=CC=C(C)O1 (+ M) <=> [O] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51700e+01, -6.31400e-06, -4.39500e-06, -2.44000e-06], + [ 2.55000e+01, 4.01100e-06, 2.79200e-06, 1.55000e-06], + [ 5.18100e-01, -6.34000e-08, -4.41300e-08, -2.45000e-08], + [ 8.96400e-02, 2.98100e-08, 2.07500e-08, 1.15200e-08], + [ 1.13000e-02, 1.06800e-08, 7.43300e-09, 4.12700e-09], + [ 2.61400e-03, 1.88800e-09, 1.31500e-09, 7.29900e-10]], + options='duplicate') +# Reaction index: Chemkin #179; RMG #20891 +# PDep reaction: PDepNetwork #344 +# Flux pairs: CC1=CC=C(C)O1, CC(=O)C1C=C1C; [OH], [OH]; + +# Reaction 179 +chebyshev_reaction('[OH] + CC1=CC=C(C)O1 (+ M) <=> [OH] + CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.24800e+01, -7.51300e-03, -5.20400e-03, -2.86600e-03], + [ 2.47800e+01, 6.96700e-03, 4.81700e-03, 2.64500e-03], + [ 1.43400e-01, -1.85400e-05, -5.26700e-06, 4.04400e-06], + [ 1.24300e-02, -4.47900e-05, -3.12700e-05, -1.74500e-05], + [ 4.65000e-03, -9.79900e-05, -6.79800e-05, -3.75400e-05], + [ 8.14400e-03, -5.82400e-05, -4.05100e-05, -2.24700e-05]]) +# Reaction index: Chemkin #180; RMG #20892 +# PDep reaction: PDepNetwork #344 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [OH], [OH]; + +# Reaction 180 +chebyshev_reaction('[OH] + CC1=CC=C(C)O1 (+ M) <=> [OH] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.36700e+01, -7.40200e-03, -5.12800e-03, -2.82500e-03], + [ 2.61500e+01, 6.97800e-03, 4.82500e-03, 2.64900e-03], + [ 2.88300e-01, -1.06600e-04, -6.62700e-05, -2.95300e-05], + [-7.68200e-04, -9.21600e-05, -6.42200e-05, -3.57100e-05], + [-9.97700e-03, -9.70100e-05, -6.73700e-05, -3.72700e-05], + [ 1.50500e-03, -4.38200e-05, -3.05100e-05, -1.69600e-05]]) +# Reaction index: Chemkin #181; RMG #20994 +# PDep reaction: PDepNetwork #370 +# Flux pairs: CC1=CC=CO1, C[C]=CC=C[O]; [OH], [OH]; + +# Reaction 181 +chebyshev_reaction('[OH] + CC1=CC=CO1 (+ M) <=> [OH] + C[C]=CC=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.48600e+01, -8.21600e-04, -5.71500e-04, -3.17000e-04], + [ 2.68200e+01, -7.83800e-04, -5.45100e-04, -3.02200e-04], + [ 4.70200e-01, 3.20700e-05, 2.23100e-05, 1.23800e-05], + [ 3.83200e-02, 2.95700e-04, 2.05600e-04, 1.13900e-04], + [-1.79200e-02, 1.46100e-04, 1.01500e-04, 5.61900e-05], + [-1.17400e-02, 4.70200e-07, 2.92700e-07, 1.30800e-07]]) +# Reaction index: Chemkin #182; RMG #21108 +# PDep reaction: PDepNetwork #360 +# Flux pairs: CC1=CC=CO1, C[C]=CC=C[O]; [O], [O]; + +# Reaction 182 +chebyshev_reaction('[O] + CC1=CC=CO1 (+ M) <=> [O] + C[C]=CC=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57400e+01, -5.94800e-06, -4.14000e-06, -2.29900e-06], + [ 2.55900e+01, 3.76300e-06, 2.62000e-06, 1.45500e-06], + [ 5.20200e-01, -5.50400e-08, -3.83100e-08, -2.12700e-08], + [ 1.01400e-01, 2.88900e-08, 2.01100e-08, 1.11600e-08], + [ 1.55300e-02, 9.91600e-09, 6.90200e-09, 3.83200e-09], + [ 3.15000e-03, 1.84900e-09, 1.28700e-09, 7.14800e-10]]) +# Reaction index: Chemkin #183; RMG #4 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O][O]; [H], O; [OH], O; + +# Reaction 183 +#reaction('[O][O] + [H] + [OH] <=> [O][O] + O', [2.560000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #184; RMG #7 +# Library reaction: primaryH2O2 +# Flux pairs: [OH], O; [OH], [O]; + +# Reaction 184 +reaction('[OH] + [OH] <=> [O] + O', [2.668000e+06, 1.82, -1.647]) +# Reaction index: Chemkin #185; RMG #19 +# Library reaction: primaryH2O2 +# Flux pairs: O, [H]; O, [OH]; + +# Reaction 185 +three_body_reaction('O + M <=> [H] + [OH] + M', [6.060000e+27, -3.312, 120.77], + efficiencies='[C-]#[O+]:1.9 [H][H]:3.0 O:0.0 [O][O]:1.5') +# Reaction index: Chemkin #186; RMG #20 +# Library reaction: primaryH2O2 +# Flux pairs: O, O; O, [H]; O, [OH]; + +# Reaction 186 +reaction('O + O <=> [H] + [OH] + O', [1.000000e+26, -2.44, 120.16]) +# Reaction index: Chemkin #187; RMG #1157 +# Library reaction: CurranPentane +# Flux pairs: [CH]=CC=C, C#CC=C; [OH], O; + +# Reaction 187 +reaction('[OH] + [CH]=CC=C <=> O + C#CC=C', [2.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #188; RMG #1858 +# Library reaction: CurranPentane +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [OH], O; + +# Reaction 188 +reaction('[OH] + [CH]1C=CCC1 <=> O + C1=CCC=C1', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #189; RMG #21210 +# PDep reaction: PDepNetwork #339 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [O], [O]; + +# Reaction 189 +chebyshev_reaction('[O] + CC1=CC=C(C)O1 (+ M) <=> [O] + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.44600e+01, -8.34000e-03, -5.62200e-03, -2.95600e-03], + [ 2.79900e+01, -1.33600e-02, -8.99800e-03, -4.72700e-03], + [ 1.08800e+00, -5.37800e-03, -3.61500e-03, -1.89200e-03], + [-3.06900e-01, 2.88500e-03, 1.93700e-03, 1.01200e-03], + [-2.58400e-01, 7.70400e-03, 5.14100e-03, 2.65600e-03], + [-5.39200e-02, 8.14300e-03, 5.39000e-03, 2.74400e-03]], + options='duplicate') +# Reaction index: Chemkin #190; RMG #6061 +# PDep reaction: PDepNetwork #28 +# Flux pairs: CC1=CC=C(C)O1, [H]; CC1=CC=C(C)O1, C=C1C=C[C](C)O1; + +# Reaction 190 +chebyshev_reaction('CC1=CC=C(C)O1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.21600e+01, 2.36300e-01, -7.30600e-02, 1.18700e-02], + [ 3.52800e+01, 4.16400e-01, -1.20200e-01, 1.52600e-02], + [-1.20900e-01, 2.89300e-01, -6.61100e-02, 2.15000e-04], + [-1.36800e-01, 1.52800e-01, -1.53600e-02, -9.74600e-03], + [-7.25600e-02, 5.12500e-02, 1.36100e-02, -1.05100e-02], + [-2.41200e-02, -2.51100e-03, 2.05700e-02, -5.52000e-03]]) +# Reaction index: Chemkin #191; RMG #6333 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C=C1C=CC(C)O1, [H]; C=C1C=CC(C)O1, C=C1C=C[C](C)O1; + +# Reaction 191 +chebyshev_reaction('C=C1C=CC(C)O1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.96700e+01, 1.81000e+00, -5.39500e-02, -1.98900e-02], + [ 3.26800e+01, -2.30300e-01, -5.32000e-02, -1.97500e-02], + [-5.32500e-01, -4.71900e-03, 1.96700e-02, 3.94800e-03], + [-2.72000e-01, 5.77600e-02, 2.24500e-02, 8.08100e-03], + [-7.11900e-02, 2.17300e-02, 3.23700e-03, 1.00800e-02], + [-2.40200e-02, 1.03400e-02, 2.64100e-03, 9.79400e-03]]) +# Reaction index: Chemkin #192; RMG #6482 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [H]; C[C]=CC=C(C)[O], C=C1C=C[C](C)O1; + +# Reaction 192 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.85100e+00, 3.59100e-01, -7.77000e-02, 6.31400e-03], + [ 1.30300e+01, 6.22800e-01, -1.19300e-01, 3.00000e-03], + [ 3.37700e-01, 4.06500e-01, -4.66100e-02, -1.19600e-02], + [-5.48800e-02, 1.84500e-01, 1.26900e-02, -1.71500e-02], + [-1.27000e-01, 3.52300e-02, 3.44100e-02, -1.03200e-02], + [-8.12900e-02, -2.86000e-02, 2.67500e-02, 3.88600e-04]]) +# Reaction index: Chemkin #193; RMG #6702 +# PDep reaction: PDepNetwork #34 +# Flux pairs: CC12C=CC1(C)O2, [H]; CC12C=CC1(C)O2, C=C1C=C[C](C)O1; + +# Reaction 193 +chebyshev_reaction('CC12C=CC1(C)O2 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.23800e+01, 2.84600e-01, -9.59000e-02, -1.92100e-03], + [ 1.80500e+01, 5.34400e-01, -1.30000e-01, 3.32700e-03], + [ 2.78200e-01, 3.61400e-01, -6.10800e-02, -1.00100e-02], + [-8.99000e-02, 1.78100e-01, -1.08100e-03, -1.58700e-02], + [-1.35900e-01, 4.66100e-02, 2.64000e-02, -1.15300e-02], + [-8.66900e-02, -1.64700e-02, 2.61500e-02, -2.46200e-03]]) +# Reaction index: Chemkin #194; RMG #6828 +# PDep reaction: PDepNetwork #35 +# Flux pairs: CC(=O)C1C=C1C, [H]; CC(=O)C1C=C1C, C=C1C=C[C](C)O1; + +# Reaction 194 +chebyshev_reaction('CC(=O)C1C=C1C (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.90000e+01, -4.00100e-01, -3.33400e-01, -1.32100e-02], + [ 2.35300e+01, 9.87000e-01, 3.38800e-03, -2.36600e-02], + [ 2.77200e-01, 4.18800e-01, -1.56700e-02, 4.77500e-03], + [ 7.53800e-03, 1.17700e-01, -1.38100e-02, -3.16900e-03], + [-5.82500e-02, 4.31000e-03, 3.92500e-03, -1.06200e-02], + [-5.65200e-02, -2.05800e-02, 1.64400e-02, -7.05400e-03]]) +# Reaction index: Chemkin #195; RMG #7379 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C=C([O])[CH]C=CC, [H]; C=C([O])[CH]C=CC, C=C1C=C[C](C)O1; + +# Reaction 195 +chebyshev_reaction('C=C([O])[CH]C=CC (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.48600e+01, 1.85800e+00, -4.89700e-02, -1.68700e-02], + [ 1.97400e+01, -1.56500e-01, -4.97300e-02, -1.50900e-02], + [-5.55600e-01, 2.88800e-02, 1.37400e-02, 5.91200e-03], + [-3.24100e-01, 6.68200e-02, 1.60700e-02, 7.29600e-03], + [-1.67300e-01, 2.30100e-02, 2.18100e-03, 6.85600e-03], + [-9.78100e-02, 7.05000e-03, 6.41300e-03, 6.60600e-03]]) +# Reaction index: Chemkin #196; RMG #7895 +# PDep reaction: PDepNetwork #41 +# Flux pairs: C=C1OC1C=CC, [H]; C=C1OC1C=CC, C=C1C=C[C](C)O1; + +# Reaction 196 +chebyshev_reaction('C=C1OC1C=CC (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.83800e+01, 1.84600e+00, -5.36800e-02, -1.82400e-02], + [ 2.27600e+01, -1.72800e-01, -5.58300e-02, -1.74200e-02], + [-3.17300e-01, 2.50600e-02, 1.35200e-02, 4.46300e-03], + [-4.00800e-01, 6.82500e-02, 1.82500e-02, 6.92500e-03], + [-2.20200e-01, 2.30300e-02, 3.40100e-03, 7.63700e-03], + [-8.88600e-02, 6.19500e-03, 6.03200e-03, 7.72800e-03]]) +# Reaction index: Chemkin #197; RMG #8134 +# PDep reaction: PDepNetwork #42 +# Flux pairs: CC=CC=C1CO1, [H]; CC=CC=C1CO1, C=C1C=C[C](C)O1; + +# Reaction 197 +chebyshev_reaction('CC=CC=C1CO1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82400e+01, 1.84800e+00, -5.31200e-02, -1.80600e-02], + [ 2.27100e+01, -1.70800e-01, -5.50900e-02, -1.71200e-02], + [-3.18200e-01, 2.57200e-02, 1.36300e-02, 4.65900e-03], + [-4.15100e-01, 6.83100e-02, 1.81000e-02, 6.99500e-03], + [-2.28000e-01, 2.31000e-02, 3.29300e-03, 7.56600e-03], + [-9.25100e-02, 6.26200e-03, 6.05500e-03, 7.60900e-03]]) +# Reaction index: Chemkin #198; RMG #9438 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], [H]; [CH2]C=CC=C(C)[O], C=C1C=C[C](C)O1; + +# Reaction 198 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.00600e+01, 2.50400e-01, -1.86400e-01, -1.39700e-02], + [ 2.31700e+01, 8.45700e-01, -1.07200e-01, -3.24800e-02], + [ 2.74400e-01, 3.22500e-01, -4.14000e-02, -7.71100e-03], + [-2.71100e-01, 2.56600e-01, 1.00400e-01, -6.42400e-03], + [-2.26300e-01, 6.58800e-02, 6.40600e-02, -6.83800e-03], + [-1.00900e-01, -6.34700e-02, 9.48800e-03, 1.13600e-02]]) +# Reaction index: Chemkin #199; RMG #9690 +# PDep reaction: PDepNetwork #50 +# Flux pairs: CC1C=CC(=O)C1, [H]; CC1C=CC(=O)C1, C=C1C=C[C](C)O1; + +# Reaction 199 +chebyshev_reaction('CC1C=CC(=O)C1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.54400e+01, 1.65900e+00, -1.34000e-01, -3.48100e-02], + [ 3.70300e+01, -4.07200e-01, -1.50700e-01, -3.49900e-02], + [-8.43300e-01, 2.30600e-02, 2.02500e-02, 6.05700e-03], + [-3.14800e-01, 1.34700e-01, 4.49600e-02, 5.92200e-03], + [-3.74600e-02, 2.13100e-02, -3.72100e-03, 4.29600e-04], + [ 9.31100e-04, -3.82200e-02, -1.34200e-02, 5.96100e-03]]) +# Reaction index: Chemkin #200; RMG #10009 +# PDep reaction: PDepNetwork #51 +# Flux pairs: CC=CC1CC1=O, [H]; CC=CC1CC1=O, C=C1C=C[C](C)O1; + +# Reaction 200 +chebyshev_reaction('CC=CC1CC1=O (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.09600e+01, 1.80600e+00, -7.75900e-02, -2.98500e-02], + [ 2.47400e+01, -2.07900e-01, -7.41300e-02, -2.55800e-02], + [-3.03000e-01, 1.00800e-02, 6.16900e-03, 3.57400e-04], + [-3.41800e-01, 6.86700e-02, 1.96500e-02, 6.87100e-03], + [-2.54700e-01, 2.90100e-02, 8.13100e-03, 9.95800e-03], + [-1.60500e-01, 1.21100e-02, 1.02100e-02, 1.03300e-02]]) +# Reaction index: Chemkin #201; RMG #10711 +# PDep reaction: PDepNetwork #56 +# Flux pairs: CC1C=CCC1=O, [H]; CC1C=CCC1=O, C=C1C=C[C](C)O1; + +# Reaction 201 +chebyshev_reaction('CC1C=CCC1=O (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.43900e+01, 1.64900e+00, -1.41700e-01, -3.82700e-02], + [ 3.57200e+01, -4.19400e-01, -1.63500e-01, -4.18600e-02], + [-1.02400e+00, 2.58400e-02, 1.30400e-02, -2.74800e-04], + [-4.67000e-01, 1.44400e-01, 4.25800e-02, 1.12600e-03], + [-1.54600e-01, 2.48600e-02, -4.28000e-03, -2.14600e-03], + [-7.94200e-02, -4.52400e-02, -1.43200e-02, 5.30200e-03]]) +# Reaction index: Chemkin #202; RMG #11176 +# PDep reaction: PDepNetwork #61 +# Flux pairs: [CH2]C=CC(C)[C]=O, [H]; [CH2]C=CC(C)[C]=O, C=C1C=C[C](C)O1; + +# Reaction 202 +chebyshev_reaction('[CH2]C=CC(C)[C]=O (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.28200e+01, 1.74400e+00, -1.10800e-01, -3.87700e-02], + [ 1.57700e+01, -2.40900e-01, -9.03400e-02, -2.35500e-02], + [-7.75200e-01, 5.41700e-02, 2.25200e-02, 7.23500e-03], + [-4.78100e-01, 1.11000e-01, 3.02100e-02, 6.09100e-03], + [-2.84400e-01, 9.55100e-03, -9.50400e-03, -1.01300e-03], + [-1.89300e-01, -3.52600e-02, -1.13300e-02, 1.69900e-03]]) +# Reaction index: Chemkin #203; RMG #11862 +# PDep reaction: PDepNetwork #81 +# Flux pairs: O=C1C=C[CH]C1, C=C1C=C[C](C)O1; [CH3], [H]; + +# Reaction 203 +chebyshev_reaction('[CH3] + O=C1C=C[CH]C1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.51100e+00, -2.38800e-01, -9.54900e-02, -2.89100e-02], + [ 1.48300e+01, -2.66100e-01, -1.01800e-01, -2.73500e-02], + [-3.40200e-01, 5.14100e-02, 2.26800e-02, 8.17600e-03], + [-2.68200e-01, 1.13600e-01, 3.16900e-02, 6.95400e-03], + [-1.59700e-01, 1.28300e-02, -7.77300e-03, 1.84100e-04], + [-1.09500e-01, -3.33400e-02, -1.00400e-02, 3.13500e-03]]) +# Reaction index: Chemkin #204; RMG #13526 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; [CH]=CC=C, C#CC=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + +# Reaction 204 +reaction('[CH]=CC=C + C=C1C=C[C](C)O1 <=> C#CC=C + CC1=CC=C(C)O1', [6.311090e+12, -0.199, 0.0]) +# Reaction index: Chemkin #205; RMG #15467 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, C1=CCC=C1; [CH]1C=CCC1, CC1=CC=C(C)O1; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 205 +reaction('[CH]1C=CCC1 + C=C1C=C[C](C)O1 <=> C1=CCC=C1 + CC1=CC=C(C)O1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #206; RMG #20739 +# Template reaction: H_Abstraction +# Flux pairs: [OH], [O]; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/Cd] for rate rule [OH_rad_H;C_rad/H2/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 206 +reaction('[OH] + C=C1C=C[C](C)O1 <=> [O] + CC1=CC=C(C)O1', [2.183126e-01, 3.808, 16.619]) +# Reaction index: Chemkin #207; RMG #20748 +# Template reaction: H_Abstraction +# Flux pairs: [OH], O; CC1=CC=C(C)O1, C=C1C=C[C](C)O1; +# Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 6.0 +# family: H_Abstraction + +# Reaction 207 +reaction('[OH] + CC1=CC=C(C)O1 <=> O + C=C1C=C[C](C)O1', [1.208967e+01, 3.684, -1.28]) +# Reaction index: Chemkin #208; RMG #21375 +# Template reaction: H_Abstraction +# Flux pairs: C=C1C=CC(C)O1, C=C1C=C[C](C)O1; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using template [C/H/OneDe;C_rad/H2/Cd] for rate rule [C/H/CsO;C_rad/H2/Cd] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 208 +reaction('C=C1C=C[C](C)O1 + C=C1C=CC(C)O1 <=> C=C1C=C[C](C)O1 + CC1=CC=C(C)O1', [1.567557e-03, 4.34, 9.19]) +# Reaction index: Chemkin #209; RMG #21508 +# PDep reaction: PDepNetwork #387 +# Flux pairs: C=C1C=C[C](C)O1, [CH2]C1=CCC(=C)O1; + +# Reaction 209 +chebyshev_reaction('C=C1C=C[C](C)O1 (+ M) <=> [CH2]C1=CCC(=C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.92300e-01, 3.43300e-01, -9.01300e-02, 5.58800e-03], + [ 7.55000e+00, 5.97900e-01, -1.46200e-01, 4.03300e-03], + [-1.94100e-01, 3.96700e-01, -7.48300e-02, -7.69200e-03], + [-1.39700e-01, 2.00400e-01, -1.65100e-02, -1.17000e-02], + [-7.46500e-02, 7.82400e-02, 7.31400e-03, -7.44900e-03], + [-3.34400e-02, 2.78600e-02, 7.08300e-03, -1.81300e-03]]) +# Reaction index: Chemkin #210; RMG #21782 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C=C1O[C]2CC1C2, C=C1C=C[C](C)O1; + +# Reaction 210 +chebyshev_reaction('C=C1O[C]2CC1C2 (+ M) <=> C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.98800e+00, 5.24400e-01, -1.26500e-01, 3.40000e-03], + [ 3.94600e+00, 8.82500e-01, -1.92100e-01, -4.23700e-03], + [-2.10200e-01, 5.26700e-01, -7.56200e-02, -1.80700e-02], + [-3.56000e-01, 2.17500e-01, 2.66800e-03, -1.63000e-02], + [-1.14500e-01, 5.98300e-02, 2.03900e-02, -5.42000e-03], + [ 6.68100e-03, 1.69900e-02, 9.39000e-03, 1.39000e-03]]) +# Reaction index: Chemkin #211; RMG #21736 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C=C1O[C]2CC1C2, [CH2]C1=CCC(=C)O1; + +# Reaction 211 +chebyshev_reaction('C=C1O[C]2CC1C2 (+ M) <=> [CH2]C1=CCC(=C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.39100e+00, 2.14000e+00, -3.74400e-02, 1.53000e-03], + [-3.29700e-03, 2.59100e-01, -6.69700e-02, 1.91900e-03], + [-3.33200e-01, 2.03900e-01, -4.77500e-02, -9.72800e-04], + [-1.91600e-01, 1.35800e-01, -2.57600e-02, -3.53700e-03], + [-6.00500e-02, 7.56500e-02, -8.76100e-03, -4.30800e-03], + [-1.36000e-02, 3.47200e-02, 1.82100e-04, -3.34500e-03]]) +# Reaction index: Chemkin #212; RMG #21873 +# PDep reaction: PDepNetwork #420 +# Flux pairs: C=C1CC2C[C]2O1, C=C1C=C[C](C)O1; + +# Reaction 212 +chebyshev_reaction('C=C1CC2C[C]2O1 (+ M) <=> C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.37200e+00, 3.90500e-01, -1.28800e-01, -9.36700e-03], + [ 6.52300e+00, 7.09400e-01, -1.80600e-01, -9.21100e-03], + [-4.24800e-02, 4.54800e-01, -8.43600e-02, -1.74500e-02], + [-2.80000e-01, 2.18200e-01, -9.35100e-03, -1.47200e-02], + [-1.96700e-01, 8.14200e-02, 1.75100e-02, -4.96300e-03], + [-8.07500e-02, 3.08300e-02, 1.33800e-02, 1.91200e-03]]) +# Reaction index: Chemkin #213; RMG #21859 +# PDep reaction: PDepNetwork #420 +# Flux pairs: C=C1CC2C[C]2O1, [CH2]C1=CCC(=C)O1; + +# Reaction 213 +chebyshev_reaction('C=C1CC2C[C]2O1 (+ M) <=> [CH2]C1=CCC(=C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.81900e+00, 1.81800e+00, -1.67900e-01, -4.58100e-02], + [ 1.73700e+00, 2.72000e-01, 1.14900e-02, 1.62500e-02], + [-3.06300e-01, 1.81900e-01, -2.16800e-02, -2.18600e-03], + [-1.19700e-01, 1.18900e-01, -2.05200e-02, -2.47300e-03], + [-1.03300e-01, 7.86200e-02, -7.13800e-03, 4.48200e-04], + [-7.92800e-02, 4.60100e-02, 1.14200e-03, 1.01500e-03]]) +# Reaction index: Chemkin #214; RMG #21788 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C=C1O[C]2CC1C2, C=C1CC2C[C]2O1; + +# Reaction 214 +chebyshev_reaction('C=C1O[C]2CC1C2 (+ M) <=> C=C1CC2C[C]2O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.21300e+00, 2.07200e+00, -1.11700e-01, -2.94700e-02], + [ 1.72700e+00, 3.51000e-01, -6.37900e-02, 7.82300e-03], + [ 1.80000e-02, 2.34400e-01, -6.12300e-02, -6.54000e-03], + [-2.99200e-01, 1.50800e-01, -2.61200e-02, -5.86100e-03], + [-1.90000e-01, 8.65400e-02, 1.38800e-03, -2.65900e-03], + [-6.54500e-02, 4.00100e-02, 9.80800e-03, -6.96600e-04]]) +# Reaction index: Chemkin #215; RMG #323 +# Library reaction: CurranPentane +# Flux pairs: C=C=O, [C-]#[O+]; [H], [CH3]; + +# Reaction 215 +reaction('[H] + C=C=O <=> [C-]#[O+] + [CH3]', [7.704000e+13, -0.171, 4.183]) +# Reaction index: Chemkin #216; RMG #399 +# Library reaction: CurranPentane +# Flux pairs: C#C, C=C=O; [OH], [H]; + +# Reaction 216 +pdep_arrhenius('[OH] + C#C <=> [H] + C=C=O', + [(0.01, 'atm'), 1.578000e+03, 2.56, -0.845], + [(0.025, 'atm'), 1.518000e+04, 2.28, -0.292], + [(0.1, 'atm'), 3.017000e+05, 1.92, 0.598], + [(1.0, 'atm'), 7.528000e+06, 1.55, 2.106], + [(10.0, 'atm'), 5.101000e+06, 1.65, 3.4], + [(100.0, 'atm'), 1.457000e+04, 2.45, 4.477]) +# Reaction index: Chemkin #217; RMG #1154 +# Library reaction: CurranPentane +# Flux pairs: [CH]=CC=C, C=[C]C=C; + +# Reaction 217 +pdep_arrhenius('[CH]=CC=C <=> C=[C]C=C', + [(0.0132, 'atm'), 2.400000e+60, -16.08, 47.5], + [(0.0263, 'atm'), 1.300000e+62, -16.38, 49.6], + [(0.12, 'atm'), 4.900000e+66, -17.26, 55.4], + [(1.0, 'atm'), 1.500000e+67, -16.89, 59.1], + [(10.0, 'atm'), 2.000000e+60, -14.46, 58.6]) +# Reaction index: Chemkin #218; RMG #1155 +# Library reaction: CurranPentane +# Flux pairs: [CH]=CC=C, C=[C]C=C; [H], [H]; + +# Reaction 218 +reaction('[H] + [CH]=CC=C <=> [H] + C=[C]C=C', [3.100000e+26, -3.35, 17.423]) +# Reaction index: Chemkin #219; RMG #1166 +# Library reaction: CurranPentane +# Flux pairs: C=[C]C=C, C#CC=C; [OH], O; + +# Reaction 219 +reaction('[OH] + C=[C]C=C <=> O + C#CC=C', [4.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #220; RMG #1218 +# Library reaction: CurranPentane +# Flux pairs: [H], C=[C]C=C; C#CC=C, C=[C]C=C; + +# Reaction 220 +pdep_arrhenius('[H] + C#CC=C <=> C=[C]C=C', + [(0.0132, 'atm'), 6.100000e+53, -13.19, 14.2], + [(0.0263, 'atm'), 9.600000e+52, -12.85, 14.3], + [(0.12, 'atm'), 2.100000e+52, -12.44, 15.5], + [(1.0, 'atm'), 4.900000e+51, -11.92, 17.7], + [(10.0, 'atm'), 1.500000e+48, -10.58, 18.8]) +# Reaction index: Chemkin #221; RMG #13527 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; C=[C]C=C, C#CC=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 221 +reaction('C=[C]C=C + C=C1C=C[C](C)O1 <=> C#CC=C + CC1=CC=C(C)O1', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #222; RMG #20767 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [O], [OH]; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 222 +reaction('[O] + C=[C]C=C <=> [OH] + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #223; RMG #21771 +# PDep reaction: PDepNetwork #416 +# Flux pairs: [CH2]C1=CCC(=C)O1, C=C=O; [CH2]C1=CCC(=C)O1, C=[C]C=C; + +# Reaction 223 +chebyshev_reaction('[CH2]C1=CCC(=C)O1 (+ M) <=> C=C=O + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.26300e+00, -1.05400e-01, -2.75300e-01, -2.84800e-02], + [ 1.26400e+01, 9.64300e-01, 6.40700e-02, 1.58100e-02], + [-4.18200e-01, 3.31100e-01, -2.85000e-03, 1.00700e-02], + [-1.82100e-01, 6.79000e-02, -1.22500e-02, -9.63300e-03], + [-3.97600e-02, 1.07600e-02, -1.50400e-03, -1.08900e-02], + [-8.81400e-03, 1.19700e-02, 3.88300e-03, -3.65600e-03]]) +# Reaction index: Chemkin #224; RMG #22984 +# PDep reaction: PDepNetwork #448 +# Flux pairs: C=[C]C=C, [CH2]C(=O)C=C; [O][O], [O]; + +# Reaction 224 +chebyshev_reaction('[O][O] + C=[C]C=C (+ M) <=> [O] + [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.19500e+01, -5.28300e-01, -2.11200e-01, -2.55200e-02], + [ 7.81900e-01, 5.08700e-01, 1.67300e-01, -7.66400e-03], + [-4.07300e-02, 1.70900e-02, 3.71400e-02, 2.37400e-02], + [-6.56700e-02, -2.34100e-02, -6.38600e-03, 4.51500e-03], + [-9.94900e-03, 5.89900e-03, -6.22800e-04, -1.93000e-03], + [ 3.30400e-03, 6.80000e-03, 3.28200e-03, 3.80000e-04]]) +# Reaction index: Chemkin #225; RMG #23103 +# PDep reaction: PDepNetwork #453 +# Flux pairs: [CH2]C(=O)C=C, [O]; [CH2]C(=O)C=C, C=[C]C=C; + +# Reaction 225 +chebyshev_reaction('[CH2]C(=O)C=C (+ M) <=> [O] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.98700e+01, 1.82100e+00, -1.08200e-01, -4.59700e-02], + [ 3.78300e+01, 1.60000e-01, 9.06900e-02, 3.26200e-02], + [-1.11900e-01, -4.11900e-03, 1.45800e-03, 4.33300e-03], + [ 1.85300e-02, -1.50800e-02, -9.10200e-03, -3.75700e-03], + [ 3.50200e-02, -5.09700e-03, -3.71200e-03, -2.18300e-03], + [ 1.29000e-02, 8.58700e-04, 3.42600e-04, -4.07100e-05]]) +# Reaction index: Chemkin #226; RMG #23175 +# PDep reaction: PDepNetwork #461 +# Flux pairs: O=C1[CH]CC1, [CH2]C(=O)C=C; + +# Reaction 226 +chebyshev_reaction('O=C1[CH]CC1 (+ M) <=> [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.26400e-03, 5.21300e-01, -7.83000e-02, 1.86600e-03], + [ 8.95400e+00, 8.03500e-01, -8.37800e-02, -1.02700e-02], + [-3.48500e-01, 3.96600e-01, 9.27300e-04, -1.25700e-02], + [-2.07400e-01, 1.21200e-01, 2.15100e-02, -2.18300e-03], + [-6.91800e-02, 1.36000e-02, 8.33800e-03, 3.28600e-03], + [-1.10300e-02, -5.48200e-03, -2.67100e-03, 1.89100e-03]]) +# Reaction index: Chemkin #227; RMG #23336 +# PDep reaction: PDepNetwork #462 +# Flux pairs: [CH]=CC(C)=O, [CH2]C(=O)C=C; + +# Reaction 227 +chebyshev_reaction('[CH]=CC(C)=O (+ M) <=> [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.18500e+00, 7.51500e-01, -1.60900e-01, 5.17200e-03], + [ 3.25200e+00, 8.94100e-01, -9.47900e-02, -3.24900e-02], + [-2.04500e-01, 2.99100e-01, 2.79000e-02, -1.49900e-02], + [-1.13900e-01, 8.86200e-02, 2.12500e-02, 4.07000e-03], + [-8.04900e-02, 5.08900e-02, 4.82400e-03, 3.85000e-03], + [-5.98500e-02, 3.62100e-02, 3.14700e-03, 5.01800e-04]]) +# Reaction index: Chemkin #228; RMG #23401 +# PDep reaction: PDepNetwork #462 +# Flux pairs: [CH]=CC(C)=O, O=C1[CH]CC1; + +# Reaction 228 +chebyshev_reaction('[CH]=CC(C)=O (+ M) <=> O=C1[CH]CC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.05600e-01, -1.68500e-01, -3.14400e-01, -2.49900e-03], + [ 5.87900e+00, 1.59400e+00, -3.58300e-04, -5.75300e-02], + [-1.53800e-01, 4.12500e-01, 6.31500e-02, 8.44200e-03], + [-2.62700e-01, 8.25300e-02, 1.79000e-02, 9.32300e-03], + [-1.60500e-01, 2.79900e-02, 4.48000e-03, 6.64400e-04], + [-6.65900e-02, 1.88700e-02, 3.04600e-03, -3.00300e-04]]) +# Reaction index: Chemkin #229; RMG #23186 +# PDep reaction: PDepNetwork #461 +# Flux pairs: O=C1[CH]CC1, [O]; O=C1[CH]CC1, C=[C]C=C; + +# Reaction 229 +chebyshev_reaction('O=C1[CH]CC1 (+ M) <=> [O] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.23400e+01, 1.93300e+00, -4.46300e-02, -2.31800e-02], + [ 4.01400e+01, 3.63300e-02, 2.38100e-02, 1.18900e-02], + [-3.53400e-01, 6.42400e-03, 4.35200e-03, 2.30700e-03], + [-2.42200e-01, -6.45400e-03, -4.16100e-03, -2.01100e-03], + [ 2.28900e-02, -4.69000e-03, -3.11800e-03, -1.59800e-03], + [ 7.64900e-02, -7.07800e-04, -5.07100e-04, -2.94300e-04]]) +# Reaction index: Chemkin #230; RMG #298 +# Library reaction: CurranPentane +# Flux pairs: C[C]=O, [C-]#[O+]; C[C]=O, [CH3]; + +# Reaction 230 +falloff_reaction('C[C]=O (+ M) <=> [C-]#[O+] + [CH3] (+ M)', + kf=[1.070000e+12, 0.63, 16.9], + kf0=[5.650000e+18, -0.97, 14.6], + falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) +# Reaction index: Chemkin #231; RMG #300 +# Library reaction: CurranPentane +# Flux pairs: C[C]=O, C=C=O; [O], [OH]; + +# Reaction 231 +reaction('[O] + C[C]=O <=> [OH] + C=C=O', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #232; RMG #321 +# Library reaction: CurranPentane +# Flux pairs: C[C]=O, [H]; C[C]=O, C=C=O; + +# Reaction 232 +falloff_reaction('C[C]=O (+ M) <=> [H] + C=C=O (+ M)', + kf=[9.413000e+07, 1.917, 44.987], + kf0=[1.516000e+51, -10.27, 55.39], + falloff=Troe(A=0.6009, T3=8100000000.0, T1=668.0, T2=5000000000.0)) +# Reaction index: Chemkin #233; RMG #3205 +# Library reaction: FFCM1(-) +# Flux pairs: C[C]=O, C=C=O; [OH], O; + +# Reaction 233 +reaction('[OH] + C[C]=O <=> O + C=C=O', [1.200000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #234; RMG #3206 +# Library reaction: FFCM1(-) +# Flux pairs: C[C]=O, [C-]#[O+]; [OH], [OH]; [OH], [CH3]; + +# Reaction 234 +reaction('[OH] + C[C]=O <=> [OH] + [C-]#[O+] + [CH3]', [3.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #235; RMG #3348 +# Library reaction: NOx2018 +# Flux pairs: C[C]=O, [C-]#[O+]; [H], [H]; [H], [CH3]; + +# Reaction 235 +reaction('[H] + C[C]=O <=> [H] + [C-]#[O+] + [CH3]', [1.200000e+23, -2.473, 19.927]) +# Reaction index: Chemkin #236; RMG #3350 +# Library reaction: NOx2018 +# Flux pairs: C[C]=O, CC; [CH3], [C-]#[O+]; + +# Reaction 236 +reaction('[CH3] + C[C]=O <=> [C-]#[O+] + CC', [3.300000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #237; RMG #21980 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; C[C]=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 237 +reaction('C[C]=O + C=C1C=C[C](C)O1 <=> C=C=O + CC1=CC=C(C)O1', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #238; RMG #23166 +# PDep reaction: PDepNetwork #453 +# Flux pairs: [CH2]C(=O)C=C, C#C; [CH2]C(=O)C=C, C[C]=O; + +# Reaction 238 +chebyshev_reaction('[CH2]C(=O)C=C (+ M) <=> C#C + C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.98500e+00, -1.58200e-01, -2.84300e-01, -4.44000e-02], + [ 1.43500e+01, 7.08600e-01, 2.10000e-03, 1.61400e-02], + [-3.26100e-01, 2.51500e-01, -3.33300e-02, 7.65600e-03], + [-1.56800e-01, 1.07900e-01, 2.93700e-03, -8.57700e-03], + [-4.36200e-02, 4.34800e-02, 2.22300e-02, -4.89400e-03], + [-6.24500e-03, 1.29100e-02, 1.54700e-02, 1.44900e-03]]) +# Reaction index: Chemkin #239; RMG #23206 +# PDep reaction: PDepNetwork #461 +# Flux pairs: O=C1[CH]CC1, C#C; O=C1[CH]CC1, C[C]=O; + +# Reaction 239 +chebyshev_reaction('O=C1[CH]CC1 (+ M) <=> C#C + C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.63500e+00, -6.51200e-01, -4.77200e-01, -5.85500e-02], + [ 1.44400e+01, 1.26100e+00, 1.67600e-01, 9.82000e-03], + [-2.93900e-01, 3.09700e-01, 1.10100e-02, 1.85800e-02], + [-2.18100e-01, 5.22200e-02, -3.01100e-03, -4.19500e-03], + [-6.15100e-02, 8.57300e-03, 1.01600e-02, -5.03100e-03], + [ 6.72200e-03, 6.45000e-03, 9.71000e-03, 1.15900e-04]]) +# Reaction index: Chemkin #240; RMG #23323 +# PDep reaction: PDepNetwork #462 +# Flux pairs: [CH]=CC(C)=O, C#C; [CH]=CC(C)=O, C[C]=O; + +# Reaction 240 +chebyshev_reaction('[CH]=CC(C)=O (+ M) <=> C#C + C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.75000e-01, 1.34900e+00, -1.48000e-01, -6.99800e-02], + [ 9.07300e+00, 1.15700e-01, 1.15900e-01, 2.84400e-02], + [-1.43200e-01, 4.55600e-02, -3.77300e-02, 3.84000e-02], + [-1.42400e-01, 9.01000e-02, -2.79000e-02, 2.55400e-03], + [-1.18100e-01, 6.81000e-02, 7.94100e-03, -9.87100e-03], + [-7.05600e-02, 2.57700e-02, 1.69400e-02, -4.31400e-03]]) +# Reaction index: Chemkin #241; RMG #23402 +# PDep reaction: PDepNetwork #462 +# Flux pairs: [CH]=CC(C)=O, [O]; [CH]=CC(C)=O, C=[C]C=C; + +# Reaction 241 +chebyshev_reaction('[CH]=CC(C)=O (+ M) <=> [O] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.48100e+01, 1.91900e+00, -5.44400e-02, -2.85300e-02], + [ 3.35400e+01, 4.29000e-02, 2.83600e-02, 1.43900e-02], + [ 1.07800e-01, 1.46400e-03, 1.01300e-03, 5.55600e-04], + [-5.65500e-02, -5.86900e-03, -3.77100e-03, -1.81000e-03], + [-1.01000e-01, -2.09600e-03, -1.36100e-03, -6.67100e-04], + [-7.49300e-02, 1.17400e-03, 7.79200e-04, 3.98400e-04]]) +# Reaction index: Chemkin #242; RMG #189 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C=O; [O], [H]; + +# Reaction 242 +reaction('[O] + [CH3] <=> [H] + C=O', [5.540000e+13, 0.05, -0.136]) +# Reaction index: Chemkin #243; RMG #191 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C=O; [O][O], [OH]; + +# Reaction 243 +reaction('[O][O] + [CH3] <=> [OH] + C=O', [2.641000e+00, 3.283, 8.105]) +# Reaction index: Chemkin #244; RMG #830 +# Library reaction: CurranPentane +# Flux pairs: [CH2]C=C, C[C]=O; [O][O], C=O; + +# Reaction 244 +pdep_arrhenius('[O][O] + [CH2]C=C <=> C=O + C[C]=O', + [(1.0, 'atm'), 1.190000e+15, -1.01, 20.128], + [(10.0, 'atm'), 7.140000e+15, -1.21, 21.046]) +# Reaction index: Chemkin #245; RMG #3190 +# Library reaction: FFCM1(-) +# Flux pairs: C=C=O, C=O; [O], [C-]#[O+]; + +# Reaction 245 +reaction('[O] + C=C=O <=> [C-]#[O+] + C=O', [3.610000e+11, 0.0, 1.351]) +# Reaction index: Chemkin #246; RMG #3223 +# Library reaction: NOx2018 +# Flux pairs: C=O, [C-]#[O+]; [O], [H]; [O], [OH]; + +# Reaction 246 +reaction('[O] + C=O <=> [H] + [OH] + [C-]#[O+]', [2.500000e+21, -1.903, 22.674]) +# Reaction index: Chemkin #247; RMG #3224 +# Library reaction: NOx2018 +# Flux pairs: C=O, [C-]#[O+]; [OH], [H]; [OH], O; + +# Reaction 247 +pdep_arrhenius('[OH] + C=O <=> [H] + O + [C-]#[O+]', + [(0.04, 'atm'), 7.000000e+10, 0.911, 8.646], + [(1.0, 'atm'), 7.200000e+10, 0.892, 9.31], + [(10.0, 'atm'), 8.400000e+10, 0.879, 9.843]) +# Reaction index: Chemkin #248; RMG #3349 +# Library reaction: NOx2018 +# Flux pairs: C[C]=O, C=O; [O][O], [OH]; [O][O], [C-]#[O+]; + +# Reaction 248 +pdep_arrhenius('[O][O] + C[C]=O <=> [OH] + [C-]#[O+] + C=O', + [(0.1, 'atm'), 5.100000e+22, -3.524, 3.255], + [(1.0, 'atm'), 4.900000e+23, -3.712, 5.895], + [(10.0, 'atm'), 4.800000e+22, -3.303, 8.598]) +# Reaction index: Chemkin #249; RMG #31838 +# PDep reaction: PDepNetwork #387 +# Flux pairs: C=C1C=C[C](C)O1, C=C=O; C=C1C=C[C](C)O1, C=[C]C=C; + +# Reaction 249 +chebyshev_reaction('C=C1C=C[C](C)O1 (+ M) <=> C=C=O + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.36700e+00, -1.49000e+00, -4.09300e-01, -1.04900e-02], + [ 1.26200e+01, 1.67900e+00, -3.62700e-02, -5.72600e-03], + [-3.06200e-01, 5.06500e-01, 4.97100e-03, -1.44700e-02], + [-2.25600e-01, 6.16900e-02, 2.16500e-02, -1.56000e-02], + [-4.90000e-02, -7.44000e-03, 1.60600e-02, -3.67700e-03], + [ 6.45300e-03, 1.59100e-02, 5.39400e-03, 1.68200e-03]]) +# Reaction index: Chemkin #250; RMG #1 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O][O]; [H], [H][H]; [H], [H][H]; + +# Reaction 250 +#reaction('[O][O] + [H] + [H] <=> [O][O] + [H][H]', [8.800000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #251; RMG #9 +# Library reaction: primaryH2O2 +# Flux pairs: [H], [H][H]; [H], [H][H]; + +# Reaction 251 +three_body_reaction('[H] + [H] + M <=> [H][H] + M', [7.000000e+17, -1.0, 0.0], + efficiencies='Ar:0.0 [H]:0.0 [H][H]:0.0 O:14.3') +# Reaction index: Chemkin #252; RMG #10 +# Library reaction: primaryH2O2 +# Flux pairs: [H][H], [H]; Ar, Ar; Ar, [H]; + +# Reaction 252 +reaction('Ar + [H][H] <=> Ar + [H] + [H]', [5.840000e+18, -1.1, 104.38]) +# Reaction index: Chemkin #253; RMG #12 +# Library reaction: primaryH2O2 +# Flux pairs: [H][H], [H][H]; [H], [H][H]; [H], [H][H]; + +# Reaction 253 +reaction('[H] + [H] + [H][H] <=> [H][H] + [H][H]', [1.000000e+17, -0.6, 0.0]) +# Reaction index: Chemkin #254; RMG #14 +# Library reaction: primaryH2O2 +# Flux pairs: [H], [H][H]; [H], [H]; [H], [H]; + +# Reaction 254 +reaction('[H] + [H] + [H] <=> [H] + [H][H]', [3.200000e+15, 0.0, 0.0]) +# Reaction index: Chemkin #255; RMG #28 +# Library reaction: primaryH2O2 +# Flux pairs: [O], [OH]; [H][H], [H]; + +# Reaction 255 +reaction('[O] + [H][H] <=> [H] + [OH]', [5.080000e+04, 2.67, 6.292]) +# Reaction index: Chemkin #256; RMG #29 +# Library reaction: primaryH2O2 +# Flux pairs: [OH], O; [H][H], [H]; + +# Reaction 256 +reaction('[OH] + [H][H] <=> [H] + O', [2.140000e+08, 1.52, 3.45]) +# Reaction index: Chemkin #257; RMG #45 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [OH]; [H][H], [OH]; + +# Reaction 257 +reaction('[O][O] + [H][H] <=> [OH] + [OH]', [2.040000e+12, 0.44, 69.155]) +# Reaction index: Chemkin #258; RMG #46 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], O; [H][H], [O]; + +# Reaction 258 +reaction('[O][O] + [H][H] <=> [O] + O', [3.000000e+13, 0.0, 69.545]) +# Reaction index: Chemkin #259; RMG #114 +# Library reaction: CurranPentane +# Flux pairs: [H][H], C=O; [C-]#[O+], C=O; + +# Reaction 259 +falloff_reaction('[H][H] + [C-]#[O+] (+ M) <=> C=O (+ M)', + kf=[4.300000e+07, 1.5, 79.6], + kf0=[5.070000e+27, -3.42, 84.348], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) +# Reaction index: Chemkin #260; RMG #176 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C=O; [OH], [H][H]; + +# Reaction 260 +pdep_arrhenius('[OH] + [CH3] <=> [H][H] + C=O', + [(0.01, 'atm'), 3.502000e+05, 1.441, -3.244], + [(0.1, 'atm'), 8.854000e+05, 1.327, -2.975], + [(1.0, 'atm'), 1.650000e+07, 0.973, -2.01], + [(10.0, 'atm'), 5.374000e+09, 0.287, 0.28], + [(100.0, 'atm'), 9.494000e+18, -2.199, 9.769]) +# Reaction index: Chemkin #261; RMG #299 +# Library reaction: CurranPentane +# Flux pairs: C[C]=O, C=C=O; [H], [H][H]; + +# Reaction 261 +reaction('[H] + C[C]=O <=> [H][H] + C=C=O', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #262; RMG #1156 +# Library reaction: CurranPentane +# Flux pairs: [CH]=CC=C, C#CC=C; [H], [H][H]; + +# Reaction 262 +reaction('[H] + [CH]=CC=C <=> [H][H] + C#CC=C', [1.500000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #263; RMG #1164 +# Library reaction: CurranPentane +# Flux pairs: C=[C]C=C, C#CC=C; [H], [H][H]; + +# Reaction 263 +reaction('[H] + C=[C]C=C <=> [H][H] + C#CC=C', [3.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #264; RMG #1856 +# Library reaction: CurranPentane +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [H], [H][H]; + +# Reaction 264 +reaction('[H] + [CH]1C=CCC1 <=> [H][H] + C1=CCC=C1', [3.600000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #265; RMG #3162 +# Library reaction: FFCM1(-) +# Flux pairs: [CH3], [C-]#[O+]; [O], [H]; [O], [H][H]; + +# Reaction 265 +reaction('[O] + [CH3] <=> [H] + [H][H] + [C-]#[O+]', [2.384000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #266; RMG #3222 +# Library reaction: NOx2018 +# Flux pairs: C=O, [C-]#[O+]; [H], [H]; [H], [H][H]; + +# Reaction 266 +pdep_arrhenius('[H] + C=O <=> [H] + [H][H] + [C-]#[O+]', + [(0.04, 'atm'), 7.200000e+08, 1.903, 11.733], + [(1.0, 'atm'), 5.100000e+07, 2.182, 11.524], + [(10.0, 'atm'), 1.100000e+09, 1.812, 13.163]) +# Reaction index: Chemkin #267; RMG #4198 +# Library reaction: JetSurF2.0 +# Flux pairs: O, O; [H], [H][H]; [H], [H][H]; + +# Reaction 267 +#reaction('[H] + [H] + O <=> [H][H] + O', [5.624000e+19, -1.25, 0.0]) +# Reaction index: Chemkin #268; RMG #13538 +# Template reaction: H_Abstraction +# Flux pairs: [H][H], [H]; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using an average for rate rule [H2;C_rad/H2/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 268 +reaction('[H][H] + C=C1C=C[C](C)O1 <=> [H] + CC1=CC=C(C)O1', [6.060000e-02, 4.34, 23.6]) +# Reaction index: Chemkin #269; RMG #98 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [H]; [CH]=O, [C-]#[O+]; + +# Reaction 269 +three_body_reaction('[CH]=O + M <=> [H] + [C-]#[O+] + M', [5.700000e+11, 0.66, 14.87], + efficiencies='CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0') +# Reaction index: Chemkin #270; RMG #100 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [C-]#[O+]; [H], [H][H]; + +# Reaction 270 +reaction('[H] + [CH]=O <=> [H][H] + [C-]#[O+]', [7.340000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #271; RMG #101 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [C-]#[O+]; [O], [OH]; + +# Reaction 271 +reaction('[O] + [CH]=O <=> [OH] + [C-]#[O+]', [3.020000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #272; RMG #103 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [C-]#[O+]; [OH], O; + +# Reaction 272 +reaction('[OH] + [CH]=O <=> O + [C-]#[O+]', [3.011000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #273; RMG #105 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [C-]#[O+]; [CH]=O, [H][H]; [CH]=O, [C-]#[O+]; + +# Reaction 273 +reaction('[CH]=O + [CH]=O => [H][H] + [C-]#[O+] + [C-]#[O+]', [3.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #274; RMG #112 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, C=O; [CH]=O, [C-]#[O+]; + +# Reaction 274 +reaction('[CH]=O + [CH]=O <=> [C-]#[O+] + C=O', [1.800000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #275; RMG #113 +# Library reaction: CurranPentane +# Flux pairs: [H], C=O; [CH]=O, C=O; + +# Reaction 275 +falloff_reaction('[H] + [CH]=O (+ M) <=> C=O (+ M)', + kf=[1.090000e+12, 0.48, -0.26], + kf0=[1.350000e+24, -2.57, 1.425], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2760.0, T2=6570.0)) +# Reaction index: Chemkin #276; RMG #115 +# Library reaction: CurranPentane +# Flux pairs: C=O, [CH]=O; [OH], O; + +# Reaction 276 +reaction('[OH] + C=O <=> O + [CH]=O', [7.820000e+07, 1.63, -1.055]) +# Reaction index: Chemkin #277; RMG #116 +# Library reaction: CurranPentane +# Flux pairs: C=O, [CH]=O; [H], [H][H]; + +# Reaction 277 +reaction('[H] + C=O <=> [H][H] + [CH]=O', [5.740000e+07, 1.9, 2.74]) +# Reaction index: Chemkin #278; RMG #117 +# Library reaction: CurranPentane +# Flux pairs: C=O, [CH]=O; [O], [OH]; + +# Reaction 278 +reaction('[O] + C=O <=> [OH] + [CH]=O', [6.260000e+09, 1.15, 2.26]) +# Reaction index: Chemkin #279; RMG #3189 +# Library reaction: FFCM1(-) +# Flux pairs: C=C=O, [CH]=O; [O], [CH]=O; + +# Reaction 279 +reaction('[O] + C=C=O <=> [CH]=O + [CH]=O', [3.610000e+11, 0.0, 1.351]) +# Reaction index: Chemkin #280; RMG #3203 +# Library reaction: FFCM1(-) +# Flux pairs: C[C]=O, [CH]=O; [H], [CH3]; + +# Reaction 280 +reaction('[H] + C[C]=O <=> [CH]=O + [CH3]', [9.600000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #281; RMG #3228 +# Library reaction: NOx2018 +# Flux pairs: [CH]=O, C=C=O; [CH3], [H][H]; + +# Reaction 281 +pdep_arrhenius('[CH]=O + [CH3] <=> [H][H] + C=C=O', + [(0.05, 'atm'), 6.100000e+06, 1.24, -1.733], + [(0.1, 'atm'), 1.100000e+07, 1.18, -1.303], + [(1.0, 'atm'), 4.900000e+08, 0.75, 0.842], + [(10.0, 'atm'), 1.600000e+11, 0.109, 4.387]) +# Reaction index: Chemkin #282; RMG #3278 +# Library reaction: NOx2018 + +# Reaction 282 +reaction('[O][O] + C#C <=> [CH]=O + [CH]=O', [6.100000e+12, 0.0, 53.25], + options='duplicate') +# Reaction index: Chemkin #283; RMG #3278 +# Library reaction: NOx2018 + +# Reaction 283 +reaction('[O][O] + C#C <=> [CH]=O + [CH]=O', [1.700000e+07, 1.67, 70.96], + options='duplicate') +# Reaction index: Chemkin #284; RMG #3279 +# Library reaction: NOx2018 + +# Reaction 284 +reaction('[O][O] + C#C <=> [H] + [C-]#[O+] + [CH]=O', [6.700000e+33, -5.633, 82.336], + options='duplicate') +# Reaction index: Chemkin #285; RMG #3279 +# Library reaction: NOx2018 + +# Reaction 285 +reaction('[O][O] + C#C <=> [H] + [C-]#[O+] + [CH]=O', [1.100000e+26, -3.525, 73.959], + options='duplicate') +# Reaction index: Chemkin #286; RMG #4200 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]=O, [C-]#[O+]; O, [H]; O, O; + +# Reaction 286 +#reaction('O + [CH]=O <=> [H] + O + [C-]#[O+]', [2.244000e+18, -1.0, 17.0]) +# Reaction index: Chemkin #287; RMG #12873 +# Template reaction: CO_Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; [CH]=O, [C-]#[O+]; +# Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + +# Reaction 287 +reaction('[CH]=O + C=C1C=C[C](C)O1 <=> [C-]#[O+] + CC1=CC=C(C)O1', [6.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #288; RMG #25577 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [CH]=O, C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + +# Reaction 288 +reaction('[CH]=O + [CH]=CC=C <=> C=O + C#CC=C', [4.820000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #289; RMG #25578 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [CH]=O, C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 289 +reaction('[CH]=O + C=[C]C=C <=> C=O + C#CC=C', [4.396080e+08, 1.422, 0.301]) +# Reaction index: Chemkin #290; RMG #25715 +# Template reaction: Disproportionation +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [CH]=O, C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 290 +reaction('[CH]=O + [CH]1C=CCC1 <=> C=O + C1=CCC=C1', [1.928000e+12, 0.0, 0.464]) +# Reaction index: Chemkin #291; RMG #25786 +# Template reaction: Disproportionation +# Flux pairs: C[C]=O, C=C=O; [CH]=O, C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 291 +reaction('[CH]=O + C[C]=O <=> C=O + C=C=O', [6.594120e+08, 1.422, 0.173]) +# Reaction index: Chemkin #292; RMG #599 +# Library reaction: CurranPentane + +# Reaction 292 +pdep_arrhenius('C=CC <=> [H] + [CH2]C=C', + [(0.01, 'atm'), 9.160000e+74, -17.6, 120.0], + [(0.1, 'atm'), 1.730000e+70, -16.0, 120.0], + [(1.0, 'atm'), 1.080000e+71, -15.9, 124.86], + [(10.0, 'atm'), 6.400000e+65, -14.2, 125.0], + [(100.0, 'atm'), 8.050000e+56, -11.5, 122.0], + options='duplicate') +# Reaction index: Chemkin #293; RMG #599 +# Library reaction: CurranPentane + +# Reaction 293 +pdep_arrhenius('C=CC <=> [H] + [CH2]C=C', + [(0.01, 'atm'), 2.980000e+54, -12.3, 101.2], + [(0.1, 'atm'), 1.370000e+43, -8.87, 96.365], + [(1.0, 'atm'), 6.280000e+42, -8.51, 98.004], + [(10.0, 'atm'), 4.730000e+35, -6.26, 95.644], + [(100.0, 'atm'), 4.340000e+28, -4.06, 93.114], + options='duplicate') +# Reaction index: Chemkin #294; RMG #671 +# Library reaction: CurranPentane +# Flux pairs: C=CC, C=C=O; [O], [H]; [O], [CH3]; + +# Reaction 294 +reaction('[O] + C=CC => [H] + [CH3] + C=C=O', [3.050000e+06, 1.88, 0.183]) +# Reaction index: Chemkin #295; RMG #673 +# Library reaction: CurranPentane +# Flux pairs: C=CC, [CH2]C=C; [O], [OH]; + +# Reaction 295 +reaction('[O] + C=CC <=> [OH] + [CH2]C=C', [5.240000e+11, 0.7, 5.884]) +# Reaction index: Chemkin #296; RMG #676 +# Library reaction: CurranPentane +# Flux pairs: C=CC, [CH2]C=C; [OH], O; + +# Reaction 296 +reaction('[OH] + C=CC <=> O + [CH2]C=C', [4.460000e+06, 2.072, 1.051]) +# Reaction index: Chemkin #297; RMG #692 +# Library reaction: CurranPentane +# Flux pairs: C=CC, [CH2]C=C; [H], [H][H]; + +# Reaction 297 +reaction('[H] + C=CC <=> [H][H] + [CH2]C=C', [3.644000e+05, 2.455, 4.361]) +# Reaction index: Chemkin #298; RMG #832 +# Library reaction: CurranPentane +# Flux pairs: [CH2]C=C, C=CC; [CH]=O, [C-]#[O+]; + +# Reaction 298 +reaction('[CH]=O + [CH2]C=C <=> [C-]#[O+] + C=CC', [6.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #299; RMG #15487 +# Template reaction: H_Abstraction +# Flux pairs: C=CC, [CH2]C=C; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 299 +reaction('C=CC + C=C1C=C[C](C)O1 <=> [CH2]C=C + CC1=CC=C(C)O1', [4.350000e-03, 4.34, 13.6]) +# Reaction index: Chemkin #300; RMG #25732 +# Template reaction: H_Abstraction +# Flux pairs: [CH2]C=C, C=CC; C=O, [CH]=O; +# Estimated using average of templates [CO_H;C_rad/H2/Cd\H_Cd\H2] + [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 300 +reaction('C=O + [CH2]C=C <=> [CH]=O + C=CC', [3.052474e+05, 1.975, 9.715]) +# Reaction index: Chemkin #301; RMG #32525 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [CH2]C=C, C=CC; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 301 +reaction('[CH2]C=C + [CH]=CC=C <=> C=CC + C#CC=C', [1.262218e+13, -0.199, 0.0]) +# Reaction index: Chemkin #302; RMG #32528 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [CH2]C=C, C=CC; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 302 +reaction('[CH2]C=C + C=[C]C=C <=> C=CC + C#CC=C', [8.792160e+08, 1.422, 0.324]) +# Reaction index: Chemkin #303; RMG #32600 +# Template reaction: Disproportionation +# Flux pairs: [CH2]C=C, C=CC; C[C]=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 303 +reaction('C[C]=O + [CH2]C=C <=> C=C=O + C=CC', [1.318824e+09, 1.422, 0.19]) +# Reaction index: Chemkin #304; RMG #32817 +# PDep reaction: PDepNetwork #728 +# Flux pairs: C#CC=C, C=[C]C=C; C=CC, [CH2]C=C; + +# Reaction 304 +chebyshev_reaction('C=CC + C#CC=C (+ M) <=> [CH2]C=C + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.47200e+01, -1.59600e-02, -1.10100e-02, -6.01800e-03], + [ 2.62100e+01, 1.15200e-02, 7.90100e-03, 4.28200e-03], + [ 3.40000e-02, 3.04700e-04, 2.30900e-04, 1.45300e-04], + [ 1.02800e-02, 1.48600e-04, 1.03200e-04, 5.70200e-05], + [ 6.28600e-03, 4.39700e-05, 3.07700e-05, 1.72400e-05], + [ 4.46300e-03, 1.32600e-05, 9.29700e-06, 5.22700e-06]]) +# Reaction index: Chemkin #305; RMG #33104 +# PDep reaction: PDepNetwork #726 +# Flux pairs: C#CC=C, [CH]=CC=C; C=CC, [CH2]C=C; + +# Reaction 305 +chebyshev_reaction('C=CC + C#CC=C (+ M) <=> [CH2]C=C + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65500e+01, -2.12200e-02, -1.46000e-02, -7.94600e-03], + [ 2.77700e+01, 1.42900e-02, 9.75800e-03, 5.24500e-03], + [ 1.56000e-01, 7.22100e-04, 5.28300e-04, 3.16600e-04], + [ 3.84200e-02, 4.50100e-04, 3.11400e-04, 1.71200e-04], + [ 1.09000e-02, 1.97200e-04, 1.37100e-04, 7.59700e-05], + [ 3.88500e-03, 7.01500e-05, 4.90100e-05, 2.73800e-05]]) +# Reaction index: Chemkin #306; RMG #33156 +# PDep reaction: PDepNetwork #740 +# Flux pairs: C=CC, [CH]=CC=C; C#C, [CH3]; + +# Reaction 306 +chebyshev_reaction('C#C + C=CC (+ M) <=> [CH3] + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.68100e+01, -2.02300e-02, -1.39300e-02, -7.59300e-03], + [ 2.22900e+01, 1.25100e-02, 8.55000e-03, 4.60200e-03], + [ 2.80500e-01, 4.06800e-04, 3.04800e-04, 1.88800e-04], + [ 6.03800e-02, 3.17700e-04, 2.19400e-04, 1.20200e-04], + [ 8.15800e-03, 1.70100e-04, 1.18000e-04, 6.51000e-05], + [-1.61000e-03, 9.20800e-05, 6.38900e-05, 3.52900e-05]]) +# Reaction index: Chemkin #307; RMG #33503 +# PDep reaction: PDepNetwork #745 +# Flux pairs: C=CC, [CH2]C(=O)C=C; C=C=O, [CH3]; + +# Reaction 307 +chebyshev_reaction('C=C=O + C=CC (+ M) <=> [CH3] + [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.72300e+01, -5.90300e-06, -4.10900e-06, -2.28100e-06], + [ 2.01700e+01, 3.70800e-06, 2.58100e-06, 1.43300e-06], + [ 3.22600e-01, -4.65400e-08, -3.24000e-08, -1.79900e-08], + [ 8.60600e-02, 2.98100e-08, 2.07500e-08, 1.15200e-08], + [ 2.48100e-02, 9.54600e-09, 6.64500e-09, 3.68900e-09], + [ 7.43100e-03, 1.93700e-09, 1.34800e-09, 7.48700e-10]]) +# Reaction index: Chemkin #308; RMG #33992 +# Template reaction: Disproportionation +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [CH2]C=C, C=CC; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 8.0 + +# Reaction 308 +reaction('[CH2]C=C + [CH]1C=CCC1 <=> C=CC + C1=CCC=C1', [5.400000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #309; RMG #34140 +# PDep reaction: PDepNetwork #771 +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; C=CC, [CH2]C=C; + +# Reaction 309 +chebyshev_reaction('C=CC + C1=CCC=C1 (+ M) <=> [CH2]C=C + [CH]1C=CCC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.63500e+01, -2.49900e-02, -1.71500e-02, -9.30700e-03], + [ 2.80900e+01, 1.58200e-02, 1.07600e-02, 5.74700e-03], + [ 1.08500e-01, 5.59300e-04, 4.24100e-04, 2.67000e-04], + [ 3.06900e-02, 4.73500e-04, 3.26500e-04, 1.78500e-04], + [ 5.21800e-03, 2.93900e-04, 2.03400e-04, 1.11900e-04], + [-2.60100e-03, 1.73900e-04, 1.20500e-04, 6.64300e-05]]) +# Reaction index: Chemkin #310; RMG #5 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O]O; [H], [O]O; + +# Reaction 310 +falloff_reaction('[O][O] + [H] (+ M) <=> [O]O (+ M)', + kf=[4.660000e+12, 0.44, 0.0], + kf0=[1.225000e+19, -1.2, 0.0], + efficiencies='Ar:0.72 [H][H]:1.5 O:16.6', + falloff=Troe(A=0.0, T3=1750.0, T1=1e-10, T2=1e+30)) +# Reaction index: Chemkin #311; RMG #8 +# Library reaction: primaryH2O2 +# Flux pairs: [O]O, [O][O]; [OH], O; + +# Reaction 311 +reaction('[OH] + [O]O <=> [O][O] + O', [2.140000e+06, 1.65, 2.18]) +# Reaction index: Chemkin #312; RMG #21 +# Library reaction: primaryH2O2 +# Flux pairs: O, [O]O; [O], [H]; + +# Reaction 312 +reaction('[O] + O <=> [H] + [O]O', [2.200000e+08, 2.0, 61.6]) +# Reaction index: Chemkin #313; RMG #22 +# Library reaction: primaryH2O2 +# Flux pairs: O, [O]O; [OH], [H][H]; + +# Reaction 313 +reaction('[OH] + O <=> [O]O + [H][H]', [7.900000e+09, 0.43, 71.7]) +# Reaction index: Chemkin #314; RMG #30 +# Library reaction: primaryH2O2 +# Flux pairs: [O]O, [O][O]; [O], [OH]; + +# Reaction 314 +reaction('[O] + [O]O <=> [O][O] + [OH]', [2.850000e+10, 1.0, -0.724]) +# Reaction index: Chemkin #315; RMG #31 +# Library reaction: primaryH2O2 +# Flux pairs: [O]O, [OH]; [H], [OH]; + +# Reaction 315 +reaction('[H] + [O]O <=> [OH] + [OH]', [7.079000e+13, 0.0, 0.295]) +# Reaction index: Chemkin #316; RMG #32 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O]O; [H][H], [H]; + +# Reaction 316 +reaction('[O][O] + [H][H] <=> [H] + [O]O', [7.400000e+05, 2.43, 53.5]) +# Reaction index: Chemkin #317; RMG #47 +# Library reaction: primaryH2O2 +# Flux pairs: [O][O], [O]O; [H][H], [O]O; [O][O], [O]O; + +# Reaction 317 +reaction('[O][O] + [O][O] + [H][H] <=> [O]O + [O]O', [2.000000e+17, 0.0, 25.83]) +# Reaction index: Chemkin #318; RMG #48 +# Library reaction: primaryH2O2 +# Flux pairs: [O], [O]O; [OH], [O]O; + +# Reaction 318 +three_body_reaction('[O] + [OH] + M <=> [O]O + M', [1.000000e+15, 0.0, 0.0]) +# Reaction index: Chemkin #319; RMG #99 +# Library reaction: CurranPentane +# Flux pairs: [CH]=O, [C-]#[O+]; [O][O], [O]O; + +# Reaction 319 +reaction('[O][O] + [CH]=O <=> [O]O + [C-]#[O+]', [7.580000e+12, 0.0, 0.41]) +# Reaction index: Chemkin #320; RMG #107 +# Library reaction: CurranPentane +# Flux pairs: C=O, [CH]=O; [O][O], [O]O; + +# Reaction 320 +reaction('[O][O] + C=O <=> [O]O + [CH]=O', [8.070000e+15, 0.0, 53.42]) +# Reaction index: Chemkin #321; RMG #396 +# Library reaction: CurranPentane +# Flux pairs: C#C, C=C=O; [O]O, [OH]; + +# Reaction 321 +reaction('[O]O + C#C <=> [OH] + C=C=O', [6.030000e+09, 0.0, 7.949]) +# Reaction index: Chemkin #322; RMG #715 +# Library reaction: CurranPentane +# Flux pairs: C=CC, [CH2]C=C; [O][O], [O]O; + +# Reaction 322 +reaction('[O][O] + C=CC <=> [O]O + [CH2]C=C', [5.960000e+19, -1.67, 46.192]) +# Reaction index: Chemkin #323; RMG #1864 +# Library reaction: CurranPentane +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; [O]O, [O][O]; + +# Reaction 323 +reaction('[O]O + C1=CCC=C1 <=> [O][O] + [CH]1C=CCC1', [1.300000e+15, -1.07, 9.53]) +# Reaction index: Chemkin #324; RMG #3208 +# Library reaction: FFCM1(-) +# Flux pairs: C[C]=O, C=C=O; [O][O], [O]O; + +# Reaction 324 +reaction('[O][O] + C[C]=O <=> [O]O + C=C=O', [2.300000e+10, 0.0, 0.0]) +# Reaction index: Chemkin #325; RMG #3226 +# Library reaction: NOx2018 +# Flux pairs: C=O, [C-]#[O+]; [O][O], [H]; [O][O], [O]O; + +# Reaction 325 +reaction('[O][O] + C=O <=> [H] + [O]O + [C-]#[O+]', [1.400000e+15, 0.027, 56.388]) +# Reaction index: Chemkin #326; RMG #3274 +# Library reaction: NOx2018 + +# Reaction 326 +pdep_arrhenius('[O]O + C#C <=> [CH]=O + C=O', + [(0.01, 'atm'), 3.900000e+13, -1.17, 13.75], + [(0.1, 'atm'), 4.300000e+00, 2.64, 7.253], + [(0.316, 'atm'), 2.600000e-06, 4.34, 4.525], + [(1.0, 'atm'), 3.300000e+102, -24.18, 138.6], + [(3.16, 'atm'), 5.200000e+15, -1.75, 15.18], + [(10.0, 'atm'), 7.300000e+35, -7.77, 26.97], + [(31.6, 'atm'), 1.800000e+28, -5.3, 25.13], + [(100.0, 'atm'), 2.500000e+16, -1.7, 20.03], + options='duplicate') +# Reaction index: Chemkin #327; RMG #3274 +# Library reaction: NOx2018 + +# Reaction 327 +pdep_arrhenius('[O]O + C#C <=> [CH]=O + C=O', + [(0.01, 'atm'), 8.400000e+00, 2.56, 7.382], + [(0.1, 'atm'), 1.600000e+13, -1.05, 13.52], + [(0.316, 'atm'), 6.900000e+09, 0.0, 11.72], + [(1.0, 'atm'), 8.100000e+07, 0.6, 10.85], + [(3.16, 'atm'), 3.500000e+00, 2.69, 8.025], + [(10.0, 'atm'), 9.800000e+06, 0.91, 11.71], + [(31.6, 'atm'), 1.800000e+04, 1.7, 11.25], + [(100.0, 'atm'), 4.300000e-06, 4.31, 6.829], + options='duplicate') +# Reaction index: Chemkin #328; RMG #3275 +# Library reaction: NOx2018 + +# Reaction 328 +pdep_arrhenius('[O]O + C#C <=> [H] + [C-]#[O+] + C=O', + [(0.01, 'atm'), 9.100000e+13, -1.17, 13.75], + [(0.1, 'atm'), 9.900000e+00, 2.64, 7.253], + [(0.316, 'atm'), 6.100000e-06, 4.34, 4.525], + [(1.0, 'atm'), 7.800000e+102, -24.18, 138.6], + [(3.16, 'atm'), 1.200000e+16, -1.75, 15.18], + [(10.0, 'atm'), 1.700000e+36, -7.77, 26.97], + [(31.6, 'atm'), 4.100000e+28, -5.3, 25.13], + [(100.0, 'atm'), 5.800000e+16, -1.7, 20.03], + options='duplicate') +# Reaction index: Chemkin #329; RMG #3275 +# Library reaction: NOx2018 + +# Reaction 329 +pdep_arrhenius('[O]O + C#C <=> [H] + [C-]#[O+] + C=O', + [(0.01, 'atm'), 2.000000e+01, 2.56, 7.382], + [(0.1, 'atm'), 3.600000e+13, -1.05, 13.52], + [(0.316, 'atm'), 1.600000e+10, 0.0, 11.72], + [(1.0, 'atm'), 1.900000e+08, 0.6, 10.85], + [(3.16, 'atm'), 8.300000e+00, 2.69, 8.025], + [(10.0, 'atm'), 2.300000e+07, 0.91, 11.71], + [(31.6, 'atm'), 4.200000e+04, 1.7, 11.25], + [(100.0, 'atm'), 1.000000e-05, 4.31, 6.829], + options='duplicate') +# Reaction index: Chemkin #330; RMG #6045 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using template [X_H;C_rad/H2/Cd] for rate rule [Orad_O_H;C_rad/H2/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 330 +reaction('[O]O + C=C1C=C[C](C)O1 <=> [O][O] + CC1=CC=C(C)O1', [2.966204e-01, 3.852, 18.605]) +# Reaction index: Chemkin #331; RMG #7743 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C=C1C=C[C](C)O1, C=C1C=CC(C)O1; +# Estimated using template [X_H;C_rad/OneDe] for rate rule [Orad_O_H;C_rad/CsO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 331 +reaction('[O]O + C=C1C=C[C](C)O1 <=> [O][O] + C=C1C=CC(C)O1', [1.831218e-02, 4.126, 22.218]) +# Reaction index: Chemkin #332; RMG #13327 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [O][O], [O]O; +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 332 +reaction('[O][O] + [CH]=CC=C <=> [O]O + C#CC=C', [1.263702e+06, 1.383, 0.0]) +# Reaction index: Chemkin #333; RMG #14787 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C=C([O])[CH]C=CC, CC=CC=C(C)[O]; +# Estimated using template [X_H;C_rad/H2/Cd] for rate rule [Orad_O_H;C_rad/H2/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 333 +reaction('[O]O + C=C([O])[CH]C=CC <=> [O][O] + CC=CC=C(C)[O]', [2.966204e-01, 3.852, 18.605]) +# Reaction index: Chemkin #334; RMG #14788 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C[C]=CC=C(C)[O], CC=CC=C(C)[O]; +# Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 334 +reaction('[O]O + C[C]=CC=C(C)[O] <=> [O][O] + CC=CC=C(C)[O]', [6.080974e-02, 4.001, 0.885]) +# Reaction index: Chemkin #335; RMG #22022 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [O][O], [O]O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 335 +reaction('[O][O] + C=[C]C=C <=> [O]O + C#CC=C', [8.792160e+08, 1.422, 10.035]) +# Reaction index: Chemkin #336; RMG #3271 +# Library reaction: NOx2018 + +# Reaction 336 +pdep_arrhenius('[O]O + C#C <=> [OH] + [CH]=C[O]', + [(0.01, 'atm'), 5.500000e+09, 0.91, 18.5], + [(0.1, 'atm'), 5.900000e+09, 0.9, 18.55], + [(0.316, 'atm'), 6.800000e+09, 0.88, 18.64], + [(1.0, 'atm'), 1.600000e+10, 0.77, 19.04], + [(3.16, 'atm'), 3.500000e+09, 0.99, 18.81], + [(10.0, 'atm'), 5.400000e+10, 0.61, 20.74], + [(31.6, 'atm'), 3.700000e+08, 1.23, 15.96], + [(100.0, 'atm'), 1.500000e+11, 0.48, 17.73], + options='duplicate') +# Reaction index: Chemkin #337; RMG #3271 +# Library reaction: NOx2018 + +# Reaction 337 +pdep_arrhenius('[O]O + C#C <=> [OH] + [CH]=C[O]', + [(0.01, 'atm'), 2.400000e+07, 1.54, 14.69], + [(0.1, 'atm'), 2.500000e+07, 1.54, 14.7], + [(0.316, 'atm'), 2.600000e+07, 1.54, 14.73], + [(1.0, 'atm'), 2.500000e+07, 1.56, 14.79], + [(3.16, 'atm'), 1.500000e+08, 1.32, 15.09], + [(10.0, 'atm'), 1.600000e+08, 1.36, 15.42], + [(31.6, 'atm'), 1.700000e+07, 1.59, 15.91], + [(100.0, 'atm'), 7.200000e+06, 1.73, 16.02], + options='duplicate') +# Reaction index: Chemkin #338; RMG #3361 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C[O], C=C=O; [H], [H]; + +# Reaction 338 +reaction('[H] + [CH]=C[O] <=> [H] + C=C=O', [1.000000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #339; RMG #37299 +# PDep reaction: PDepNetwork #849 +# Flux pairs: [CH]=C[O], C=C=O; + +# Reaction 339 +chebyshev_reaction('[CH]=C[O] (+ M) <=> C=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.07000e+00, 1.88100e+00, -7.39800e-02, -3.33300e-02], + [ 1.22700e+00, 1.06000e-01, 6.19900e-02, 2.43300e-02], + [-7.26600e-02, -1.35000e-02, -5.72900e-03, -1.51500e-04], + [-4.64200e-02, 1.95600e-03, 7.89400e-04, -1.39300e-05], + [-5.80400e-02, 8.04400e-03, 4.40600e-03, 1.42100e-03], + [-3.63000e-02, 3.17900e-04, 4.89600e-04, 4.84100e-04]]) +# Reaction index: Chemkin #340; RMG #37174 +# PDep reaction: PDepNetwork #364 +# Flux pairs: [O], [CH]=C[O]; C#C, [CH]=C[O]; + +# Reaction 340 +chebyshev_reaction('[O] + C#C (+ M) <=> [CH]=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.73300e+00, 2.00000e+00, -3.26800e-05, -1.79100e-05], + [ 1.61600e+00, 3.78700e-05, 2.60000e-05, 1.41100e-05], + [ 1.95200e-01, -7.32500e-06, -4.99100e-06, -2.67300e-06], + [ 4.28500e-02, -8.29100e-07, -5.81800e-07, -3.27300e-07], + [-2.85000e-02, 2.63700e-06, 1.82900e-06, 1.00900e-06], + [-1.28400e-02, -6.96100e-07, -4.80100e-07, -2.62500e-07]]) +# Reaction index: Chemkin #341; RMG #37175 +# PDep reaction: PDepNetwork #364 +# Flux pairs: [O], C=C=O; C#C, C=C=O; + +# Reaction 341 +chebyshev_reaction('[O] + C#C (+ M) <=> C=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.84200e+00, 1.99100e+00, -5.90000e-03, -3.24500e-03], + [ 9.91000e-01, 8.38900e-03, 5.79400e-03, 3.17500e-03], + [-1.31600e-01, -9.07900e-05, -5.20100e-05, -1.86800e-05], + [-7.13800e-02, -1.13400e-04, -7.94000e-05, -4.45000e-05], + [-5.04400e-02, -3.07700e-04, -2.12500e-04, -1.16500e-04], + [-2.41100e-03, 7.95700e-05, 5.44500e-05, 2.93700e-05]]) +# Reaction index: Chemkin #342; RMG #37413 +# PDep reaction: PDepNetwork #852 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [O]O, [O]O; + +# Reaction 342 +chebyshev_reaction('[O]O + CC1=CC=C(C)O1 (+ M) <=> [O]O + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.87400e+01, -1.90600e-04, -1.32600e-04, -7.36400e-05], + [ 2.96500e+01, 3.61300e-05, 2.51500e-05, 1.39600e-05], + [ 3.01100e-01, -6.52200e-05, -4.53900e-05, -2.51900e-05], + [ 6.47300e-02, -1.59800e-05, -1.11200e-05, -6.17500e-06], + [ 1.31400e-02, -9.54600e-06, -6.64300e-06, -3.68700e-06], + [ 4.26000e-03, -4.32700e-06, -3.01100e-06, -1.67100e-06]]) +# Reaction index: Chemkin #343; RMG #37526 +# PDep reaction: PDepNetwork #860 +# Flux pairs: CC1=CC=CO1, C[C]=CC=C[O]; [O]O, [O]O; + +# Reaction 343 +chebyshev_reaction('[O]O + CC1=CC=CO1 (+ M) <=> [O]O + C[C]=CC=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90500e+01, -2.82700e-04, -1.96800e-04, -1.09200e-04], + [ 2.96500e+01, 8.60300e-05, 5.98600e-05, 3.32200e-05], + [ 3.00300e-01, -8.29300e-05, -5.77100e-05, -3.20300e-05], + [ 6.49900e-02, -1.71800e-05, -1.19600e-05, -6.64100e-06], + [ 1.36300e-02, -1.02200e-05, -7.11100e-06, -3.94600e-06], + [ 4.34100e-03, -4.50300e-06, -3.13400e-06, -1.73900e-06]]) +# Reaction index: Chemkin #344; RMG #54 +# Library reaction: C2H2_init +# Flux pairs: C#CC=C, [H]; C#CC=C, C#C[C]=C; + +# Reaction 344 +pdep_arrhenius('C#CC=C <=> [H] + C#C[C]=C', + [(0.000987, 'atm'), 9.560000e+56, -13.13, 116.3], + [(0.000987, 'atm'), 8.100000e+194, -56.74, 163.0], + [(0.009869, 'atm'), 1.410000e+65, -14.94, 124.9], + [(0.009869, 'atm'), 2.190000e+85, -21.94, 125.4], + [(0.09869, 'atm'), 4.020000e+69, -15.72, 133.6], + [(0.09869, 'atm'), 3.480000e+60, -13.79, 119.6], + [(0.9869, 'atm'), 6.430000e+63, -13.74, 134.3], + [(0.9869, 'atm'), 8.270000e+53, -11.77, 117.7], + [(9.869, 'atm'), 8.530000e+52, -10.44, 131.2], + [(9.869, 'atm'), 4.610000e+42, -8.37, 113.1], + [(98.69, 'atm'), 3.390000e+49, -9.29, 134.8], + [(98.69, 'atm'), 4.060000e+23, -2.48, 105.7]) +# Reaction index: Chemkin #345; RMG #74 +# Library reaction: C2H2_init +# Flux pairs: C#C, C#C[C]=C; C#C, [H]; + +# Reaction 345 +pdep_arrhenius('C#C + C#C <=> [H] + C#C[C]=C', + [(0.000987, 'atm'), 4.880000e+73, -15.97, 151.4], + [(0.000987, 'atm'), 8.690000e+22, -2.89, 66.28], + [(0.009869, 'atm'), 5.290000e+51, -10.2, 119.5], + [(0.009869, 'atm'), 3.100000e+27, -4.14, 70.25], + [(0.09869, 'atm'), 7.830000e+02, -5.16, 0.017], + [(0.09869, 'atm'), 5.680000e+30, -4.94, 75.6], + [(0.9869, 'atm'), 3.770000e+41, -7.81, 89.68], + [(0.9869, 'atm'), 2.110000e+21, -2.4, 72.44], + [(9.869, 'atm'), 6.850000e+36, -6.29, 92.96], + [(9.869, 'atm'), 9.330000e+26, -4.43, 75.57], + [(98.69, 'atm'), 1.950000e+25, -3.0, 90.75], + [(98.69, 'atm'), 1.680000e+13, -0.48, 70.8]) +# Reaction index: Chemkin #346; RMG #1220 +# Library reaction: CurranPentane +# Flux pairs: C#CC=C, C#C[C]=C; [H], [H][H]; + +# Reaction 346 +reaction('[H] + C#CC=C <=> [H][H] + C#C[C]=C', [3.330000e+05, 2.53, 9.24]) +# Reaction index: Chemkin #347; RMG #1222 +# Library reaction: CurranPentane +# Flux pairs: C#CC=C, C#C[C]=C; [OH], O; + +# Reaction 347 +reaction('[OH] + C#CC=C <=> O + C#C[C]=C', [1.550000e+07, 2.0, 0.43]) +# Reaction index: Chemkin #348; RMG #1738 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C1=CCC=C1; C#C[C]=C, C1=CCC=C1; + +# Reaction 348 +reaction('[CH3] + C#C[C]=C <=> C1=CCC=C1', [1.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #349; RMG #13542 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C#C[C]=C, C#CC=C; +# Estimated using template [X_H;Cd_rad/Ct] for rate rule [Orad_O_H;Cd_rad/Ct] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 349 +reaction('[O]O + C#C[C]=C <=> [O][O] + C#CC=C', [5.697365e-03, 4.126, 6.646]) +# Reaction index: Chemkin #350; RMG #13645 +# Template reaction: CO_Disproportionation +# Flux pairs: C#C[C]=C, C#CC=C; [CH]=O, [C-]#[O+]; +# Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + +# Reaction 350 +reaction('[CH]=O + C#C[C]=C <=> [C-]#[O+] + C#CC=C', [1.200000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #351; RMG #13660 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; C#C[C]=C, C#CC=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + +# Reaction 351 +reaction('C#C[C]=C + [CH]=CC=C <=> C#CC=C + C#CC=C', [2.360580e+13, -0.372, 0.0]) +# Reaction index: Chemkin #352; RMG #13661 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; C#C[C]=C, C#CC=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 352 +reaction('C#C[C]=C + C=[C]C=C <=> C#CC=C + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #353; RMG #13898 +# PDep reaction: PDepNetwork #162 +# Flux pairs: C#CC=C, C=[C]C=C; C#CC=C, C#C[C]=C; + +# Reaction 353 +chebyshev_reaction('C#CC=C + C#CC=C (+ M) <=> C#C[C]=C + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.75400e+01, -1.58100e-02, -1.09000e-02, -5.96000e-03], + [ 2.72100e+01, 1.20200e-02, 8.25000e-03, 4.47300e-03], + [ 6.60800e-02, 6.20500e-04, 4.49500e-04, 2.65500e-04], + [-2.31600e-03, 1.52500e-04, 1.06800e-04, 5.99800e-05], + [-6.18800e-03, 3.82300e-06, 3.15500e-06, 2.20400e-06], + [-2.24200e-03, -1.62200e-05, -1.11600e-05, -6.07500e-06]], + options='duplicate') +# Reaction index: Chemkin #354; RMG #14188 +# PDep reaction: PDepNetwork #159 +# Flux pairs: C#CC=C, [CH]=CC=C; C#CC=C, C#C[C]=C; + +# Reaction 354 +chebyshev_reaction('C#CC=C + C#CC=C (+ M) <=> C#C[C]=C + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.86200e+01, -1.66400e-02, -1.14700e-02, -6.25800e-03], + [ 2.75900e+01, 1.38500e-02, 9.49600e-03, 5.14200e-03], + [-5.19200e-02, 6.36900e-04, 4.68000e-04, 2.82200e-04], + [-3.90200e-02, 1.40000e-04, 9.84100e-05, 5.55200e-05], + [-2.06900e-02, -3.14500e-05, -2.11400e-05, -1.10500e-05], + [-9.31000e-03, -4.21400e-05, -2.91200e-05, -1.59700e-05]], + options='duplicate') +# Reaction index: Chemkin #355; RMG #14266 +# PDep reaction: PDepNetwork #157 +# Flux pairs: C#CC=C, C=[C]C=C; C#CC=C, C#C[C]=C; + +# Reaction 355 +chebyshev_reaction('C#CC=C + C#CC=C (+ M) <=> C#C[C]=C + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.62100e+01, -2.13400e-02, -1.46700e-02, -7.98400e-03], + [ 2.67300e+01, 1.46800e-02, 1.00200e-02, 5.38400e-03], + [ 1.47300e-02, 6.77200e-04, 4.99200e-04, 3.02400e-04], + [-6.95600e-04, 4.03300e-04, 2.79300e-04, 1.53700e-04], + [ 1.73600e-03, 1.89300e-04, 1.31400e-04, 7.25400e-05], + [ 3.90100e-03, 3.45800e-05, 2.45500e-05, 1.40600e-05]], + options='duplicate') +# Reaction index: Chemkin #356; RMG #14323 +# PDep reaction: PDepNetwork #156 +# Flux pairs: C#CC=C, [CH]=CC=C; C#CC=C, C#C[C]=C; + +# Reaction 356 +chebyshev_reaction('C#CC=C + C#CC=C (+ M) <=> C#C[C]=C + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.72300e+01, -1.49200e-02, -1.02900e-02, -5.63600e-03], + [ 2.67700e+01, 1.06700e-02, 7.32900e-03, 3.98000e-03], + [-4.06100e-02, 6.40100e-04, 4.59100e-04, 2.67300e-04], + [-2.43100e-02, 3.59200e-04, 2.49200e-04, 1.37700e-04], + [-9.16600e-03, 1.30800e-04, 9.12200e-05, 5.07800e-05], + [-2.24700e-03, 3.14800e-05, 2.21200e-05, 1.24600e-05]], + options='duplicate') +# Reaction index: Chemkin #357; RMG #15648 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C1=CCC=C1; [CH]1C=CCC1, C#CC=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 357 +reaction('C#C[C]=C + [CH]1C=CCC1 <=> C#CC=C + C1=CCC=C1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #358; RMG #15692 +# Template reaction: H_Abstraction +# Flux pairs: C=CC, [CH2]C=C; C#C[C]=C, C#CC=C; +# Matched reaction 1016 C4H3 + C3H6 <=> C4H4 + C3H5 in H_Abstraction/training +# This reaction matched rate rule [Cd/H/Ct;C_rad/H2/Cd\H_Cd\H2] +# family: H_Abstraction + +# Reaction 358 +reaction('C=CC + C#C[C]=C <=> [CH2]C=C + C#CC=C', [7.230000e-04, 4.34, 5.1]) +# Reaction index: Chemkin #359; RMG #16157 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; C#CC=C, C#C[C]=C; + +# Reaction 359 +chebyshev_reaction('C#CC=C + C1=CCC=C1 (+ M) <=> C#C[C]=C + [CH]1C=CCC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.85800e+01, -1.19000e-02, -8.22300e-03, -4.50900e-03], + [ 2.75700e+01, 1.04600e-02, 7.20600e-03, 3.93100e-03], + [-1.26500e-01, 3.34100e-04, 2.47400e-04, 1.50900e-04], + [-5.91700e-02, 1.58800e-05, 1.16600e-05, 7.03400e-06], + [-2.35100e-02, -7.35300e-05, -5.07800e-05, -2.78300e-05], + [-8.14400e-03, -6.20800e-05, -4.31000e-05, -2.38200e-05]], + options='duplicate') +# Reaction index: Chemkin #360; RMG #18368 +# PDep reaction: PDepNetwork #264 +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; C#CC=C, C#C[C]=C; + +# Reaction 360 +chebyshev_reaction('C#CC=C + C1=CCC=C1 (+ M) <=> C#C[C]=C + [CH]1C=CCC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.61900e+01, -2.30300e-02, -1.58200e-02, -8.59100e-03], + [ 2.65200e+01, 1.61900e-02, 1.10400e-02, 5.91700e-03], + [-1.06500e-01, 1.00400e-03, 7.30700e-04, 4.34400e-04], + [-4.29500e-02, 6.16400e-04, 4.26700e-04, 2.34800e-04], + [-2.05100e-02, 2.80300e-04, 1.95000e-04, 1.08100e-04], + [-1.11500e-02, 1.02700e-04, 7.17700e-05, 4.01400e-05]], + options='duplicate') +# Reaction index: Chemkin #361; RMG #20757 +# Template reaction: H_Abstraction +# Flux pairs: [O], [OH]; C#CC=C, C#C[C]=C; +# Estimated using average of templates [Cd_sec;O_atom_triplet] + [Cd/H/Ct;Y_rad_birad_trirad_quadrad] for rate rule [Cd/H/Ct;O_atom_triplet] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 361 +reaction('[O] + C#CC=C <=> [OH] + C#C[C]=C', [2.089123e+05, 2.282, 18.755]) +# Reaction index: Chemkin #362; RMG #25539 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC=C; C[C]=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 362 +reaction('C[C]=O + C#C[C]=C <=> C=C=O + C#CC=C', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #363; RMG #37829 +# Template reaction: H_Abstraction +# Flux pairs: C#CC=C, C#C[C]=C; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using an average for rate rule [Cd/H/Ct;C_rad/H2/Cd] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 363 +reaction('C#CC=C + C=C1C=C[C](C)O1 <=> C#C[C]=C + CC1=CC=C(C)O1', [1.890000e-02, 4.34, 27.94]) +# Reaction index: Chemkin #364; RMG #38089 +# Template reaction: H_Abstraction +# Flux pairs: C#C[C]=C, C#CC=C; C=O, [CH]=O; +# Estimated using template [X_H;Cd_rad/Ct] for rate rule [CO_pri;Cd_rad/Ct] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 364 +reaction('C=O + C#C[C]=C <=> [CH]=O + C#CC=C', [1.139473e-02, 4.126, 6.646]) +# Reaction index: Chemkin #365; RMG #56 +# Library reaction: C2H2_init +# Flux pairs: C#CC=C, [H][H]; C#CC=C, C#CC#C; + +# Reaction 365 +pdep_arrhenius('C#CC=C <=> [H][H] + C#CC#C', + [(0.000987, 'atm'), 5.890000e+56, -13.27, 111.0], + [(0.000987, 'atm'), 6.630000e+158, -45.78, 143.1], + [(0.009869, 'atm'), 1.790000e+61, -14.05, 119.4], + [(0.009869, 'atm'), 2.870000e+79, -20.54, 118.0], + [(0.09869, 'atm'), 2.370000e+63, -14.18, 127.1], + [(0.09869, 'atm'), 2.690000e+53, -12.07, 111.9], + [(0.9869, 'atm'), 1.510000e+47, -10.04, 110.5], + [(0.9869, 'atm'), 1.580000e+57, -12.07, 127.4], + [(9.869, 'atm'), 3.110000e+46, -8.81, 123.5], + [(9.869, 'atm'), 2.950000e+37, -7.01, 106.9], + [(98.69, 'atm'), 1.500000e+34, -5.23, 117.0], + [(98.69, 'atm'), 3.640000e+26, -3.66, 102.5]) +# Reaction index: Chemkin #366; RMG #76 +# Library reaction: C2H2_init +# Flux pairs: C#C, C#CC#C; C#C, [H][H]; + +# Reaction 366 +pdep_arrhenius('C#C + C#C <=> [H][H] + C#CC#C', + [(0.000987, 'atm'), 6.120000e+30, -4.93, 81.21], + [(0.000987, 'atm'), 1.950000e+14, -0.67, 58.69], + [(0.009869, 'atm'), 7.910000e+60, -13.19, 113.6], + [(0.009869, 'atm'), 1.020000e+17, -1.26, 63.53], + [(0.09869, 'atm'), 9.530000e+25, -3.66, 73.45], + [(0.09869, 'atm'), 2.220000e+12, -0.15, 62.26], + [(0.9869, 'atm'), 6.300000e+34, -5.94, 85.46], + [(0.9869, 'atm'), 7.190000e+17, -1.65, 68.13], + [(9.869, 'atm'), 2.680000e+32, -5.13, 89.4], + [(9.869, 'atm'), 1.630000e+20, -2.54, 70.49], + [(98.69, 'atm'), 7.440000e+19, -1.59, 85.29], + [(98.69, 'atm'), 1.160000e+11, 0.0, 67.53]) +# Reaction index: Chemkin #367; RMG #85 +# Library reaction: C2H2_init +# Flux pairs: C#C[C]=C, C#CC#C; [H], [H][H]; + +# Reaction 367 +pdep_arrhenius('[H] + C#C[C]=C <=> [H][H] + C#CC#C', + [(0.000987, 'atm'), 4.010000e+49, -9.48, 63.47], + [(0.000987, 'atm'), 3.360000e+12, 0.15, 1.914], + [(0.009869, 'atm'), 3.590000e+41, -7.31, 52.48], + [(0.009869, 'atm'), 1.180000e+15, -0.56, 4.03], + [(0.09869, 'atm'), 6.660000e+162, -38.76, 221.8], + [(0.09869, 'atm'), 4.590000e+16, -0.94, 6.807], + [(0.9869, 'atm'), 5.650000e+19, -1.7, 12.35], + [(0.9869, 'atm'), 4.600000e+69, -18.07, 24.69], + [(9.869, 'atm'), 2.820000e+23, -2.59, 21.3], + [(9.869, 'atm'), 4.500000e+12, -0.04, 7.451], + [(98.69, 'atm'), 1.310000e+16, -0.49, 20.51], + [(98.69, 'atm'), 5.670000e+07, 1.23, 6.348]) +# Reaction index: Chemkin #368; RMG #1236 +# Library reaction: CurranPentane +# Flux pairs: C#C[C]=C, C#CC#C; [OH], O; + +# Reaction 368 +reaction('[OH] + C#C[C]=C <=> O + C#CC#C', [4.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #369; RMG #1241 +# Library reaction: CurranPentane +# Flux pairs: [H], C#C[C]=C; C#CC#C, C#C[C]=C; + +# Reaction 369 +reaction('[H] + C#CC#C <=> C#C[C]=C', [1.100000e+30, -4.92, 10.8]) +# Reaction index: Chemkin #370; RMG #37833 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [O][O], [O]O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 370 +reaction('[O][O] + C#C[C]=C <=> [O]O + C#CC#C', [8.792160e+08, 1.422, 9.282]) +# Reaction index: Chemkin #371; RMG #38140 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; C#C[C]=C, C#CC=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 371 +reaction('C#C[C]=C + C#C[C]=C <=> C#CC#C + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #372; RMG #38572 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; C#C[C]=C, C#CC#C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 372 +reaction('C#C[C]=C + C=C1C=C[C](C)O1 <=> C#CC#C + CC1=CC=C(C)O1', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #373; RMG #38686 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [CH]=O, C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 373 +reaction('[CH]=O + C#C[C]=C <=> C=O + C#CC#C', [4.396080e+08, 1.422, 0.2]) +# Reaction index: Chemkin #374; RMG #38694 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [CH2]C=C, C=CC; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 374 +reaction('[CH2]C=C + C#C[C]=C <=> C=CC + C#CC#C', [8.792160e+08, 1.422, 0.218]) +# Reaction index: Chemkin #375; RMG #38802 +# PDep reaction: PDepNetwork #1049 +# Flux pairs: C#CC=C, C#C[C]=C; C#CC#C, C#C[C]=C; + +# Reaction 375 +chebyshev_reaction('C#CC#C + C#CC=C (+ M) <=> C#C[C]=C + C#C[C]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.08300e+01, -1.14400e-04, -7.95900e-05, -4.41900e-05], + [ 2.75000e+01, 1.09700e-04, 7.63500e-05, 4.23900e-05], + [-6.53900e-02, -2.52900e-06, -1.75800e-06, -9.74600e-07], + [-6.28600e-03, -2.18000e-06, -1.51700e-06, -8.42400e-07], + [ 3.60500e-04, -9.96900e-07, -6.93900e-07, -3.85300e-07], + [ 7.01400e-04, -2.87900e-07, -2.00400e-07, -1.11300e-07]], + options='duplicate') +# Reaction index: Chemkin #376; RMG #39297 +# PDep reaction: PDepNetwork #1043 +# Flux pairs: C#CC=C, C#C[C]=C; C#CC#C, C#C[C]=C; + +# Reaction 376 +chebyshev_reaction('C#CC#C + C#CC=C (+ M) <=> C#C[C]=C + C#C[C]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.63000e+01, -8.26500e-03, -5.72000e-03, -3.14500e-03], + [ 2.61200e+01, 8.52900e-03, 5.89100e-03, 3.22900e-03], + [-1.47900e-01, -5.43600e-04, -3.64800e-04, -1.90200e-04], + [-4.87900e-02, -2.05600e-04, -1.43200e-04, -7.95400e-05], + [-2.21500e-02, 1.23400e-04, 8.45100e-05, 4.56500e-05], + [ 5.02700e-04, -1.04000e-04, -7.17800e-05, -3.93000e-05]], + options='duplicate') +# Reaction index: Chemkin #377; RMG #40889 +# PDep reaction: PDepNetwork #1096 +# Flux pairs: C#CC#C, C#C[C]=C; C=CC, [CH2]C=C; + +# Reaction 377 +chebyshev_reaction('C=CC + C#CC#C (+ M) <=> [CH2]C=C + C#C[C]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.44100e+01, -6.05300e-03, -4.19700e-03, -2.31600e-03], + [ 2.55600e+01, 5.39800e-03, 3.73700e-03, 2.05600e-03], + [-6.08300e-02, -4.93500e-05, -2.97000e-05, -1.22400e-05], + [-1.62800e-02, -4.44800e-05, -3.09400e-05, -1.71500e-05], + [-4.45200e-03, -2.88700e-05, -2.00700e-05, -1.11300e-05], + [-5.68300e-04, -1.10200e-05, -7.67600e-06, -4.26800e-06]]) +# Reaction index: Chemkin #378; RMG #41663 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [O], [OH]; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 378 +reaction('[O] + C#C[C]=C <=> [OH] + C#CC#C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #379; RMG #322 +# Library reaction: CurranPentane +# Flux pairs: C=C=O, [CH]=C=O; [H], [H][H]; + +# Reaction 379 +reaction('[H] + C=C=O <=> [H][H] + [CH]=C=O', [1.401000e+15, -0.171, 8.783]) +# Reaction index: Chemkin #380; RMG #325 +# Library reaction: CurranPentane +# Flux pairs: C=C=O, [CH]=C=O; [O], [OH]; + +# Reaction 380 +reaction('[O] + C=C=O <=> [OH] + [CH]=C=O', [1.000000e+13, 0.0, 8.0]) +# Reaction index: Chemkin #381; RMG #326 +# Library reaction: CurranPentane +# Flux pairs: C=C=O, [CH]=C=O; [OH], O; + +# Reaction 381 +reaction('[OH] + C=C=O <=> O + [CH]=C=O', [1.000000e+13, 0.0, 2.0]) +# Reaction index: Chemkin #382; RMG #330 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=O, [C-]#[O+]; [OH], [H][H]; [OH], [C-]#[O+]; + +# Reaction 382 +reaction('[OH] + [CH]=C=O => [H][H] + [C-]#[O+] + [C-]#[O+]', [1.000000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #383; RMG #331 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=O, [C-]#[O+]; [O], [H]; [O], [C-]#[O+]; + +# Reaction 383 +reaction('[O] + [CH]=C=O => [H] + [C-]#[O+] + [C-]#[O+]', [8.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #384; RMG #333 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=O, [C-]#[O+]; [O][O], [OH]; [O][O], [C-]#[O+]; + +# Reaction 384 +reaction('[O][O] + [CH]=C=O => [OH] + [C-]#[O+] + [C-]#[O+]', [1.910000e+11, -0.02, 1.02]) +# Reaction index: Chemkin #385; RMG #395 +# Library reaction: CurranPentane +# Flux pairs: C#C, [CH]=C=O; [O], [H]; + +# Reaction 385 +reaction('[O] + C#C <=> [H] + [CH]=C=O', [2.958000e+09, 1.28, 2.472]) +# Reaction index: Chemkin #386; RMG #1237 +# Library reaction: CurranPentane +# Flux pairs: C#C[C]=C, C=C=O; [O][O], [CH]=C=O; + +# Reaction 386 +reaction('[O][O] + C#C[C]=C <=> [CH]=C=O + C=C=O', [7.860000e+16, -1.8, 0.0]) +# Reaction index: Chemkin #387; RMG #3188 +# Library reaction: FFCM1(-) +# Flux pairs: [CH]=C=O, C#C; [CH]=C=O, [C-]#[O+]; [CH]=C=O, [C-]#[O+]; + +# Reaction 387 +reaction('[CH]=C=O + [CH]=C=O <=> [C-]#[O+] + [C-]#[O+] + C#C', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #388; RMG #3370 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C=O, C=O; [OH], [C-]#[O+]; + +# Reaction 388 +pdep_arrhenius('[OH] + [CH]=C=O <=> [C-]#[O+] + C=O', + [(1.0, 'atm'), 1.200000e+21, -2.459, 2.528], + [(100.0, 'atm'), 1.100000e+08, 0.11, 0.052]) +# Reaction index: Chemkin #389; RMG #3373 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C=O, [CH]=O; [O][O], [O]; [O][O], [C-]#[O+]; + +# Reaction 389 +reaction('[O][O] + [CH]=C=O <=> [O] + [C-]#[O+] + [CH]=O', [2.200000e+02, 2.69, 3.54]) +# Reaction index: Chemkin #390; RMG #22017 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; [CH]=C=O, C=C=O; +# Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 390 +reaction('[O]O + [CH]=C=O <=> [O][O] + C=C=O', [2.051684e-02, 4.261, 19.764]) +# Reaction index: Chemkin #391; RMG #22034 +# Template reaction: CO_Disproportionation +# Flux pairs: [CH]=C=O, C=C=O; [CH]=O, [C-]#[O+]; +# Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO + +# Reaction 391 +reaction('[CH]=O + [CH]=C=O <=> [C-]#[O+] + C=C=O', [9.033000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #392; RMG #22036 +# PDep reaction: PDepNetwork #421 +# Flux pairs: C=C=O, [H]; C=C=O, [CH]=C=O; + +# Reaction 392 +chebyshev_reaction('C=C=O (+ M) <=> [H] + [CH]=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.20900e+01, 1.97100e+00, -1.98400e-02, -1.06500e-02], + [ 3.25000e+01, 2.83100e-02, 1.91700e-02, 1.01600e-02], + [-2.46600e-01, 3.09300e-04, 3.34600e-04, 2.93800e-04], + [-9.63900e-02, -4.78900e-04, -3.31700e-04, -1.82400e-04], + [-6.43900e-03, -9.65800e-04, -6.56500e-04, -3.50200e-04], + [-2.21600e-02, 1.61100e-04, 1.03000e-04, 4.89400e-05]]) +# Reaction index: Chemkin #393; RMG #25549 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [CH]=C=O, C=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + +# Reaction 393 +reaction('[CH]=C=O + [CH]=CC=C <=> C=C=O + C#CC=C', [1.210000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #394; RMG #25550 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [CH]=C=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 394 +reaction('[CH]=C=O + C=[C]C=C <=> C=C=O + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #395; RMG #25689 +# Template reaction: Disproportionation +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [CH]=C=O, C=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 395 +reaction('[CH]=C=O + [CH]1C=CCC1 <=> C=C=O + C1=CCC=C1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #396; RMG #25768 +# Template reaction: Disproportionation +# Flux pairs: C[C]=O, C=C=O; [CH]=C=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 396 +reaction('[CH]=C=O + C[C]=O <=> C=C=O + C=C=O', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #397; RMG #27089 +# PDep reaction: PDepNetwork #543 +# Flux pairs: C#CC=C, C=[C]C=C; C=C=O, [CH]=C=O; + +# Reaction 397 +chebyshev_reaction('C=C=O + C#CC=C (+ M) <=> [CH]=C=O + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.97800e+01, -5.93400e-06, -4.13000e-06, -2.29300e-06], + [ 2.69200e+01, 3.74400e-06, 2.60600e-06, 1.44700e-06], + [ 9.59200e-02, -5.14200e-08, -3.57900e-08, -1.98700e-08], + [ 2.53500e-02, 2.94400e-08, 2.04900e-08, 1.13800e-08], + [ 8.56700e-03, 9.83100e-09, 6.84300e-09, 3.80000e-09], + [ 4.53900e-03, 1.90500e-09, 1.32600e-09, 7.36200e-10]]) +# Reaction index: Chemkin #398; RMG #27314 +# PDep reaction: PDepNetwork #540 +# Flux pairs: C#CC=C, [CH]=CC=C; C=C=O, [CH]=C=O; + +# Reaction 398 +chebyshev_reaction('C=C=O + C#CC=C (+ M) <=> [CH]=C=O + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.33400e+01, -2.94400e-06, -2.04900e-06, -1.13800e-06], + [ 2.96500e+01, 1.85600e-06, 1.29200e-06, 7.17500e-07], + [ 1.79200e-01, -2.52400e-08, -1.75700e-08, -9.75300e-09], + [ 6.11400e-02, 1.46200e-08, 1.01700e-08, 5.64900e-09], + [ 2.38800e-02, 4.84800e-09, 3.37500e-09, 1.87400e-09], + [ 1.07600e-02, 9.44200e-10, 6.57200e-10, 3.65000e-10]]) +# Reaction index: Chemkin #399; RMG #29092 +# PDep reaction: PDepNetwork #634 +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; C=C=O, [CH]=C=O; + +# Reaction 399 +chebyshev_reaction('C=C=O + C1=CCC=C1 (+ M) <=> [CH]=C=O + [CH]1C=CCC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.89100e+01, -2.26800e-02, -1.55800e-02, -8.46600e-03], + [ 2.93000e+01, 1.61800e-02, 1.10400e-02, 5.92000e-03], + [ 3.97300e-02, 1.02700e-03, 7.46100e-04, 4.42300e-04], + [-7.71900e-03, 5.29000e-04, 3.67100e-04, 2.02900e-04], + [-1.30200e-02, 2.26300e-04, 1.57600e-04, 8.76200e-05], + [-1.06500e-02, 8.00200e-05, 5.60200e-05, 3.13900e-05]], + options='duplicate') +# Reaction index: Chemkin #400; RMG #32359 +# Template reaction: H_Abstraction +# Flux pairs: C=CC, [CH2]C=C; [CH]=C=O, C=C=O; +# From training reaction 1021 used for C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H +# Exact match found for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 400 +reaction('[CH]=C=O + C=CC <=> C=C=O + [CH2]C=C', [4.920000e-03, 4.34, 10.9]) +# Reaction index: Chemkin #401; RMG #32416 +# PDep reaction: PDepNetwork #714 +# Flux pairs: [CH2]C=C, C=CC; C=C=O, [CH]=C=O; + +# Reaction 401 +chebyshev_reaction('C=C=O + [CH2]C=C (+ M) <=> [CH]=C=O + C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.37400e+01, -1.22100e-03, -8.49500e-04, -4.71100e-04], + [ 1.77300e+01, -8.07500e-04, -5.61300e-04, -3.11000e-04], + [ 4.11500e-01, -2.49300e-04, -1.73200e-04, -9.58400e-05], + [ 1.04000e-01, -1.02100e-04, -7.09100e-05, -3.92200e-05], + [ 2.61800e-02, -5.37100e-05, -3.73000e-05, -2.06300e-05], + [ 6.81700e-03, -2.81200e-05, -1.95200e-05, -1.08000e-05]]) +# Reaction index: Chemkin #402; RMG #37300 +# PDep reaction: PDepNetwork #849 +# Flux pairs: [CH]=C[O], [H]; [CH]=C[O], [CH]=C=O; + +# Reaction 402 +chebyshev_reaction('[CH]=C[O] (+ M) <=> [H] + [CH]=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46400e+01, 1.97200e+00, -1.93300e-02, -1.03700e-02], + [ 1.73100e+01, 2.86300e-02, 1.94000e-02, 1.02900e-02], + [ 6.54400e-02, 6.09600e-05, 1.61900e-04, 1.98000e-04], + [ 7.66200e-03, -6.59600e-04, -4.57200e-04, -2.51900e-04], + [-1.55500e-02, -1.03200e-03, -7.02500e-04, -3.75600e-04], + [-2.06300e-02, 1.52500e-04, 9.70600e-05, 4.56100e-05]]) +# Reaction index: Chemkin #403; RMG #38059 +# Template reaction: H_Abstraction +# Flux pairs: C#CC=C, C#C[C]=C; [CH]=C=O, C=C=O; +# From training reaction 1754 used for Cd/H/Ct;Cd_Cdd_rad/H +# Exact match found for rate rule [Cd/H/Ct;Cd_Cdd_rad/H] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 403 +reaction('[CH]=C=O + C#CC=C <=> C=C=O + C#C[C]=C', [2.140000e-02, 4.34, 20.52]) +# Reaction index: Chemkin #404; RMG #38675 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [CH]=C=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 404 +reaction('[CH]=C=O + C#C[C]=C <=> C=C=O + C#CC#C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #405; RMG #40647 +# PDep reaction: PDepNetwork #1082 +# Flux pairs: C#CC#C, C#C[C]=C; C=C=O, [CH]=C=O; + +# Reaction 405 +chebyshev_reaction('C=C=O + C#CC#C (+ M) <=> [CH]=C=O + C#C[C]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.01900e+01, -5.62400e-06, -3.91500e-06, -2.17400e-06], + [ 2.71300e+01, 3.56500e-06, 2.48200e-06, 1.37800e-06], + [ 1.00800e-01, -3.18200e-08, -2.21500e-08, -1.23000e-08], + [ 3.51800e-02, 3.06900e-08, 2.13600e-08, 1.18600e-08], + [ 8.60500e-03, 1.06100e-08, 7.38500e-09, 4.10100e-09], + [ 1.90700e-03, 2.14200e-09, 1.49100e-09, 8.27800e-10]]) +# Reaction index: Chemkin #406; RMG #41909 +# PDep reaction: PDepNetwork #655 +# Flux pairs: C1=CCC=C1, [CH]1C=CCC1; C=C=O, [CH]=C=O; + +# Reaction 406 +chebyshev_reaction('C=C=O + C1=CCC=C1 (+ M) <=> [CH]=C=O + [CH]1C=CCC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62700e+01, -1.27100e+00, -1.04200e-01, 2.33200e-03], + [ 2.04400e+01, 8.96300e-01, -4.02900e-02, -2.43300e-02], + [ 1.92400e-02, 2.79800e-01, 3.72100e-02, -9.29600e-03], + [-1.01800e-01, -7.15500e-03, 2.60900e-02, 2.86500e-03], + [-4.15400e-02, -5.06300e-02, 3.29900e-03, 2.89700e-03], + [ 1.13700e-02, -1.98600e-02, -3.00200e-03, 1.78100e-04]], + options='duplicate') +# Reaction index: Chemkin #407; RMG #42000 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; [CH]=C[O], [CH]=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 407 +reaction('[CH]=C[O] + C=C1C=C[C](C)O1 <=> [CH]=C=O + CC1=CC=C(C)O1', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #408; RMG #42007 +# Template reaction: H_Abstraction +# Flux pairs: C=C=O, [CH]=C=O; C=C1C=C[C](C)O1, CC1=CC=C(C)O1; +# Estimated using an average for rate rule [Cd_Cdd/H2;C_rad/H2/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 408 +reaction('C=C=O + C=C1C=C[C](C)O1 <=> [CH]=C=O + CC1=CC=C(C)O1', [5.440000e-02, 4.34, 14.5]) +# Reaction index: Chemkin #409; RMG #42036 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC=C; [CH]=C[O], [CH]=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 409 +reaction('[CH]=C[O] + C#C[C]=C <=> [CH]=C=O + C#CC=C', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #410; RMG #42174 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; [OH], O; +# Estimated from node Root_Ext-1R!H-R + +# Reaction 410 +reaction('[OH] + [CH]=C[O] <=> O + [CH]=C=O', [9.445080e+09, 0.509, 0.0]) +# Reaction index: Chemkin #411; RMG #42180 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], C=C=O; [CH]=C=O, [CH]=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 411 +reaction('[CH]=C=O + [CH]=C[O] <=> [CH]=C=O + C=C=O', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #412; RMG #42197 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; [H], [H][H]; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 412 +reaction('[H] + [CH]=C[O] <=> [H][H] + [CH]=C=O', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #413; RMG #42202 +# Template reaction: Disproportionation +# Flux pairs: [CH2]C=C, C=CC; [CH]=C[O], [CH]=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 413 +reaction('[CH]=C[O] + [CH2]C=C <=> [CH]=C=O + C=CC', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #414; RMG #42353 +# PDep reaction: PDepNetwork #1203 +# Flux pairs: C=C=O, [CH]=C[O]; [CH]=C=O, [CH]=C=O; + +# Reaction 414 +chebyshev_reaction('[CH]=C=O + C=C=O (+ M) <=> [CH]=C=O + [CH]=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.58100e+01, -2.78300e-04, -1.93700e-04, -1.07500e-04], + [ 3.45900e+01, -9.98800e-05, -6.94800e-05, -3.85400e-05], + [ 3.09100e-01, -1.24000e-04, -8.63000e-05, -4.78800e-05], + [ 9.67100e-02, -5.70800e-05, -3.97100e-05, -2.20200e-05], + [ 2.83100e-02, -2.96800e-05, -2.06400e-05, -1.14500e-05], + [ 8.26100e-03, -1.37900e-05, -9.59000e-06, -5.31600e-06]]) +# Reaction index: Chemkin #415; RMG #42437 +# PDep reaction: PDepNetwork #1120 +# Flux pairs: CC1=CC=C(C)O1, C[C]=CC=C(C)[O]; [CH]=C=O, [CH]=C=O; + +# Reaction 415 +chebyshev_reaction('[CH]=C=O + CC1=CC=C(C)O1 (+ M) <=> [CH]=C=O + C[C]=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.26200e+01, -6.74000e-05, -4.69200e-05, -2.60500e-05], + [ 3.99900e+01, -9.88200e-06, -6.87800e-06, -3.81800e-06], + [ 3.67700e-01, -2.84000e-05, -1.97700e-05, -1.09700e-05], + [ 8.53700e-02, -1.08000e-05, -7.51600e-06, -4.17200e-06], + [ 2.12600e-02, -6.30700e-06, -4.39000e-06, -2.43700e-06], + [ 7.48600e-03, -3.10600e-06, -2.16200e-06, -1.20000e-06]]) +# Reaction index: Chemkin #416; RMG #366 +# Library reaction: CurranPentane +# Flux pairs: [H], [CH]=C; C#C, [CH]=C; + +# Reaction 416 +falloff_reaction('[H] + C#C (+ M) <=> [CH]=C (+ M)', + kf=[1.710000e+10, 1.266, 2.709], + kf0=[6.346000e+31, -4.664, 3.78], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) +# Reaction index: Chemkin #417; RMG #368 +# Library reaction: CurranPentane + +# Reaction 417 +pdep_arrhenius('[O][O] + [CH]=C <=> [OH] + [CH]=C[O]', + [(0.01, 'atm'), 3.910000e+11, -0.11, 2.131], + [(0.1, 'atm'), 1.130000e+09, 0.55, 0.046], + [(0.316, 'atm'), 8.460000e+08, 0.56, 0.001], + [(1.0, 'atm'), 2.750000e+14, -1.83, 0.005], + [(3.16, 'atm'), 2.580000e+20, -2.84, 7.53], + [(10.0, 'atm'), 9.180000e+14, -2.26, -0.0], + [(31.6, 'atm'), 6.110000e+25, -4.21, 13.05], + [(100.0, 'atm'), 1.650000e+30, -5.35, 18.43], + options='duplicate') +# Reaction index: Chemkin #418; RMG #368 +# Library reaction: CurranPentane + +# Reaction 418 +pdep_arrhenius('[O][O] + [CH]=C <=> [OH] + [CH]=C[O]', + [(0.01, 'atm'), 9.910000e+11, -0.66, -0.001], + [(0.1, 'atm'), 6.940000e+14, -1.16, 4.542], + [(0.316, 'atm'), 2.790000e+13, -0.72, 3.479], + [(1.0, 'atm'), 4.990000e+11, -0.14, 1.995], + [(3.16, 'atm'), 2.350000e+10, 0.23, 1.573], + [(10.0, 'atm'), 1.700000e+14, -0.82, 4.45], + [(31.6, 'atm'), 1.420000e+11, 0.05, 3.774], + [(100.0, 'atm'), 3.170000e+11, -0.02, 5.338], + options='duplicate') +# Reaction index: Chemkin #419; RMG #370 +# Library reaction: CurranPentane + +# Reaction 419 +pdep_arrhenius('[O][O] + [CH]=C <=> [O]O + C#C', + [(0.01, 'atm'), 1.080000e+07, 1.28, 3.322], + [(0.1, 'atm'), 7.750000e+06, 1.33, 3.216], + [(0.316, 'atm'), 1.210000e+07, 1.27, 3.311], + [(1.0, 'atm'), 2.150000e+07, 1.19, 3.367], + [(3.16, 'atm'), 1.130000e+08, 1.0, 3.695], + [(10.0, 'atm'), 1.310000e+11, 0.12, 5.872], + [(31.6, 'atm'), 1.190000e+09, 0.82, 5.617], + [(100.0, 'atm'), 1.060000e+17, -1.45, 12.23], + options='duplicate') +# Reaction index: Chemkin #420; RMG #370 +# Library reaction: CurranPentane + +# Reaction 420 +pdep_arrhenius('[O][O] + [CH]=C <=> [O]O + C#C', + [(0.01, 'atm'), 4.760000e+01, 2.75, -0.796], + [(0.1, 'atm'), 5.160000e+01, 2.73, -0.768], + [(0.316, 'atm'), 5.550000e+01, 2.73, -0.659], + [(1.0, 'atm'), 4.600000e+01, 2.76, -0.493], + [(3.16, 'atm'), 3.750000e+00, 3.07, -0.601], + [(10.0, 'atm'), 5.480000e+00, 3.07, 0.086], + [(31.6, 'atm'), 4.470000e+08, 0.0, 0.955], + [(100.0, 'atm'), 2.020000e+01, 2.94, 1.847], + options='duplicate') +# Reaction index: Chemkin #421; RMG #372 +# Library reaction: CurranPentane + +# Reaction 421 +pdep_arrhenius('[O][O] + [CH]=C <=> [OH] + C=C=O', + [(0.01, 'atm'), 8.660000e+02, 2.41, 6.061], + [(0.1, 'atm'), 8.910000e+02, 2.41, 6.078], + [(0.316, 'atm'), 9.430000e+02, 2.4, 6.112], + [(1.0, 'atm'), 1.060000e+03, 2.39, 6.18], + [(3.16, 'atm'), 1.090000e+03, 2.38, 6.179], + [(10.0, 'atm'), 1.390000e+03, 2.36, 6.074], + [(31.6, 'atm'), 2.490000e+06, 1.42, 8.48], + [(100.0, 'atm'), 1.660000e+10, 0.36, 12.01], + options='duplicate') +# Reaction index: Chemkin #422; RMG #372 +# Library reaction: CurranPentane + +# Reaction 422 +pdep_arrhenius('[O][O] + [CH]=C <=> [OH] + C=C=O', + [(0.01, 'atm'), 1.820000e-01, 3.12, 1.331], + [(0.1, 'atm'), 2.070000e-01, 3.11, 1.383], + [(0.316, 'atm'), 2.710000e-01, 3.08, 1.496], + [(1.0, 'atm'), 5.260000e-01, 3.01, 1.777], + [(3.16, 'atm'), 1.370000e+00, 2.9, 2.225], + [(10.0, 'atm'), 4.190000e-01, 2.93, 2.052], + [(31.6, 'atm'), 1.190000e-04, 4.21, 2.043], + [(100.0, 'atm'), 1.300000e-03, 3.97, 3.414], + options='duplicate') +# Reaction index: Chemkin #423; RMG #373 +# Library reaction: CurranPentane + +# Reaction 423 +pdep_arrhenius('[O][O] + [CH]=C <=> [CH]=O + C=O', + [(0.01, 'atm'), 2.490000e+36, -7.6, 12.64], + [(0.1, 'atm'), 2.430000e+36, -7.6, 12.61], + [(0.316, 'atm'), 1.950000e+36, -7.57, 12.49], + [(1.0, 'atm'), 2.730000e+35, -7.32, 11.82], + [(3.16, 'atm'), 1.430000e+36, -7.47, 12.46], + [(10.0, 'atm'), 5.180000e+35, -7.2, 13.43], + [(31.6, 'atm'), 3.190000e+20, -2.57, 5.578], + [(100.0, 'atm'), 2.730000e+33, -6.28, 16.0], + options='duplicate') +# Reaction index: Chemkin #424; RMG #373 +# Library reaction: CurranPentane + +# Reaction 424 +pdep_arrhenius('[O][O] + [CH]=C <=> [CH]=O + C=O', + [(0.01, 'atm'), 4.540000e+15, -1.28, 0.515], + [(0.1, 'atm'), 4.590000e+15, -1.28, 0.513], + [(0.316, 'atm'), 4.810000e+15, -1.29, 0.521], + [(1.0, 'atm'), 6.080000e+15, -1.31, 0.646], + [(3.16, 'atm'), 9.450000e+15, -1.36, 1.066], + [(10.0, 'atm'), 2.560000e+15, -1.18, 1.429], + [(31.6, 'atm'), 1.030000e+69, -19.23, 14.76], + [(100.0, 'atm'), 4.210000e+10, 0.19, 0.831], + options='duplicate') +# Reaction index: Chemkin #425; RMG #374 +# Library reaction: CurranPentane + +# Reaction 425 +pdep_arrhenius('[O][O] + [CH]=C <=> [H] + [C-]#[O+] + C=O', + [(0.01, 'atm'), 5.820000e+36, -7.6, 12.64], + [(0.1, 'atm'), 5.660000e+36, -7.6, 12.61], + [(0.316, 'atm'), 4.550000e+36, -7.57, 12.49], + [(1.0, 'atm'), 6.360000e+35, -7.32, 11.82], + [(3.16, 'atm'), 3.350000e+36, -7.47, 12.46], + [(10.0, 'atm'), 1.210000e+36, -7.2, 13.43], + [(31.6, 'atm'), 7.430000e+20, -2.57, 5.578], + [(100.0, 'atm'), 6.360000e+33, -6.28, 16.0], + options='duplicate') +# Reaction index: Chemkin #426; RMG #374 +# Library reaction: CurranPentane + +# Reaction 426 +pdep_arrhenius('[O][O] + [CH]=C <=> [H] + [C-]#[O+] + C=O', + [(0.01, 'atm'), 1.060000e+16, -1.28, 0.515], + [(0.1, 'atm'), 1.070000e+16, -1.28, 0.513], + [(0.316, 'atm'), 1.130000e+16, -1.29, 0.521], + [(1.0, 'atm'), 1.420000e+16, -1.31, 0.646], + [(3.16, 'atm'), 2.200000e+16, -1.36, 1.066], + [(10.0, 'atm'), 5.980000e+15, -1.18, 1.429], + [(31.6, 'atm'), 2.390000e+69, -19.23, 14.76], + [(100.0, 'atm'), 9.810000e+10, 0.19, 0.831], + options='duplicate') +# Reaction index: Chemkin #427; RMG #384 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C#C; [H], [H][H]; + +# Reaction 427 +reaction('[H] + [CH]=C <=> [H][H] + C#C', [1.700000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #428; RMG #386 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C#C; [OH], O; + +# Reaction 428 +reaction('[OH] + [CH]=C <=> O + C#C', [3.011000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #429; RMG #402 +# Library reaction: CurranPentane +# Flux pairs: C#C, [CH]=C; [CH]=O, [C-]#[O+]; + +# Reaction 429 +reaction('[CH]=O + C#C <=> [C-]#[O+] + [CH]=C', [1.000000e+07, 2.0, 6.0]) +# Reaction index: Chemkin #430; RMG #592 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C=CC; [CH]=C, C=CC; + +# Reaction 430 +falloff_reaction('[CH3] + [CH]=C (+ M) <=> C=CC (+ M)', + kf=[2.500000e+13, 0.0, 0.0], + kf0=[4.270000e+58, -11.94, 9.77], + falloff=Troe(A=0.175, T3=1340.0, T1=60000.0, T2=10100.0), + options='duplicate') +# Reaction index: Chemkin #431; RMG #597 +# Library reaction: CurranPentane + +# Reaction 431 +pdep_arrhenius('[CH3] + [CH]=C <=> [H] + [CH2]C=C', + [(0.01, 'atm'), 4.120000e+29, -4.95, 8.0], + [(0.1, 'atm'), 4.860000e+30, -5.03, 11.3], + [(1.0, 'atm'), 5.300000e+29, -4.57, 14.4], + [(10.0, 'atm'), 1.320000e+30, -4.54, 19.3], + [(100.0, 'atm'), 5.160000e+28, -4.03, 23.8], + options='duplicate') +# Reaction index: Chemkin #432; RMG #597 +# Library reaction: CurranPentane + +# Reaction 432 +pdep_arrhenius('[CH3] + [CH]=C <=> [H] + [CH2]C=C', + [(0.01, 'atm'), 5.730000e+15, -0.77, 1.196], + [(0.1, 'atm'), 2.060000e+13, -0.074, 1.429], + [(1.0, 'atm'), 4.480000e+10, 0.6, 1.422], + [(10.0, 'atm'), 4.100000e+06, 1.71, 1.057], + [(100.0, 'atm'), 1.370000e-01, 3.91, -0.354], + options='duplicate') +# Reaction index: Chemkin #433; RMG #598 +# Library reaction: CurranPentane + +# Reaction 433 +pdep_arrhenius('C=CC <=> [CH3] + [CH]=C', + [(0.01, 'atm'), 1.880000e+78, -18.7, 130.0], + [(0.1, 'atm'), 8.730000e+76, -17.9, 132.0], + [(1.0, 'atm'), 5.800000e+75, -17.2, 134.0], + [(10.0, 'atm'), 8.120000e+71, -15.8, 136.0], + [(100.0, 'atm'), 2.150000e+64, -13.4, 135.0], + options='duplicate') +# Reaction index: Chemkin #434; RMG #598 +# Library reaction: CurranPentane + +# Reaction 434 +pdep_arrhenius('C=CC <=> [CH3] + [CH]=C', + [(0.01, 'atm'), 1.690000e+59, -13.6, 113.29], + [(0.1, 'atm'), 2.000000e+60, -13.7, 114.89], + [(1.0, 'atm'), 6.700000e+54, -11.8, 113.84], + [(10.0, 'atm'), 1.060000e+47, -9.27, 111.51], + [(100.0, 'atm'), 7.290000e+38, -6.7, 108.74], + options='duplicate') +# Reaction index: Chemkin #435; RMG #1148 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C#CC=C; C#C, [H]; + +# Reaction 435 +pdep_arrhenius('C#C + [CH]=C <=> [H] + C#CC=C', + [(0.0132, 'atm'), 7.200000e+13, -0.48, 6.1], + [(0.0263, 'atm'), 5.000000e+14, -0.71, 6.7], + [(0.12, 'atm'), 4.600000e+16, -1.25, 8.4], + [(1.0, 'atm'), 2.000000e+18, -1.68, 10.6], + [(10.0, 'atm'), 4.900000e+16, -1.13, 11.8]) +# Reaction index: Chemkin #436; RMG #1149 +# Library reaction: CurranPentane +# Flux pairs: C#C, [CH]=CC=C; [CH]=C, [CH]=CC=C; + +# Reaction 436 +pdep_arrhenius('C#C + [CH]=C <=> [CH]=CC=C', + [(0.0132, 'atm'), 1.100000e+31, -7.14, 5.6], + [(0.0263, 'atm'), 1.100000e+32, -7.33, 6.2], + [(0.12, 'atm'), 2.400000e+31, -6.95, 5.6], + [(1.0, 'atm'), 9.300000e+38, -8.76, 12.0], + [(10.0, 'atm'), 8.100000e+37, -8.09, 13.4]) +# Reaction index: Chemkin #437; RMG #1150 +# Library reaction: CurranPentane +# Flux pairs: C#C, C=[C]C=C; [CH]=C, C=[C]C=C; + +# Reaction 437 +pdep_arrhenius('C#C + [CH]=C <=> C=[C]C=C', + [(0.0132, 'atm'), 5.000000e+34, -8.42, 7.9], + [(0.0263, 'atm'), 2.100000e+36, -8.78, 9.1], + [(0.12, 'atm'), 1.000000e+37, -8.77, 9.8], + [(1.0, 'atm'), 1.600000e+46, -10.98, 18.6], + [(10.0, 'atm'), 5.100000e+53, -12.64, 28.8]) +# Reaction index: Chemkin #438; RMG #1152 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C=[C]C=C; [CH]=C, [H]; + +# Reaction 438 +pdep_arrhenius('[CH]=C + [CH]=C <=> [H] + C=[C]C=C', + [(0.0263, 'atm'), 1.500000e+30, -4.95, 12.958], + [(0.12, 'atm'), 7.200000e+28, -4.49, 14.273], + [(1.0, 'atm'), 1.200000e+22, -2.44, 13.654]) +# Reaction index: Chemkin #439; RMG #1153 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, [CH]=CC=C; [CH]=C, [H]; + +# Reaction 439 +pdep_arrhenius('[CH]=C + [CH]=C <=> [H] + [CH]=CC=C', + [(0.0263, 'atm'), 1.100000e+24, -3.28, 12.395], + [(0.12, 'atm'), 4.600000e+24, -3.38, 14.65], + [(1.0, 'atm'), 2.400000e+20, -2.04, 15.361]) +# Reaction index: Chemkin #440; RMG #1159 +# Library reaction: CurranPentane +# Flux pairs: [CH]=CC=C, C=C=O; [O]O, [OH]; [O]O, [CH]=C; + +# Reaction 440 +reaction('[O]O + [CH]=CC=C => [OH] + C=C=O + [CH]=C', [6.600000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #441; RMG #1169 +# Library reaction: CurranPentane +# Flux pairs: C=[C]C=C, C=C=O; [O]O, [OH]; [O]O, [CH]=C; + +# Reaction 441 +reaction('[O]O + C=[C]C=C => [OH] + C=C=O + [CH]=C', [6.600000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #442; RMG #1718 +# Library reaction: CurranPentane +# Flux pairs: [CH2]C=C, C1=CCC=C1; [CH]=C, [H]; [CH]=C, [H]; + +# Reaction 442 +reaction('[CH]=C + [CH2]C=C => [H] + [H] + C1=CCC=C1', [1.600000e+35, -14.0, 61.138]) +# Reaction index: Chemkin #443; RMG #3193 +# Library reaction: FFCM1(-) +# Flux pairs: [CH]=C, C=C=O; [O], [H]; + +# Reaction 443 +reaction('[O] + [CH]=C <=> [H] + C=C=O', [3.010000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #444; RMG #3194 +# Library reaction: FFCM1(-) +# Flux pairs: [CH]=C, [CH]=O; [OH], [CH3]; + +# Reaction 444 +reaction('[OH] + [CH]=C <=> [CH]=O + [CH3]', [6.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #445; RMG #3195 +# Library reaction: FFCM1(-) +# Flux pairs: [CH]=C, C[C]=O; [OH], [H]; + +# Reaction 445 +reaction('[OH] + [CH]=C <=> [H] + C[C]=O', [3.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #446; RMG #4205 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]=C, [C-]#[O+]; [O], [CH3]; + +# Reaction 446 +reaction('[O] + [CH]=C <=> [C-]#[O+] + [CH3]', [4.800000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #447; RMG #4223 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH2]C=C, [CH]=C; [O]O, [OH]; [O]O, C=O; + +# Reaction 447 +reaction('[O]O + [CH2]C=C <=> [OH] + C=O + [CH]=C', [6.600000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #448; RMG #4387 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]1C=CC1, C#C; [CH]1C=CC1, [CH]=C; + +# Reaction 448 +reaction('[CH]1C=CC1 <=> C#C + [CH]=C', [2.000000e+12, 0.0, 58.0]) +# Reaction index: Chemkin #449; RMG #4388 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH2]C=C, [CH2]C=CC=C; [CH]=C, [H]; + +# Reaction 449 +reaction('[CH]=C + [CH2]C=C <=> [H] + [CH2]C=CC=C', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #450; RMG #15498 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, C#C; [CH]=C, CC1=CC=C(C)O1; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 450 +reaction('[CH]=C + C=C1C=C[C](C)O1 <=> C#C + CC1=CC=C(C)O1', [2.106380e+13, -0.251, 0.0]) +# Reaction index: Chemkin #451; RMG #15705 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#C; [CH]=C, C#CC=C; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 451 +reaction('[CH]=C + C#C[C]=C <=> C#C + C#CC=C', [2.106380e+13, -0.251, 0.0]) +# Reaction index: Chemkin #452; RMG #20818 +# Template reaction: Disproportionation +# Flux pairs: [O], [OH]; [CH]=C, C#C; +# Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 452 +reaction('[O] + [CH]=C <=> [OH] + C#C', [3.400000e+08, 1.5, 0.0]) +# Reaction index: Chemkin #453; RMG #23111 +# PDep reaction: PDepNetwork #453 +# Flux pairs: [CH2]C(=O)C=C, C=C=O; [CH2]C(=O)C=C, [CH]=C; + +# Reaction 453 +chebyshev_reaction('[CH2]C(=O)C=C (+ M) <=> C=C=O + [CH]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.90800e+00, 4.54100e-01, -1.32000e-01, 1.57900e-02], + [ 1.65000e+01, 6.38000e-01, -1.34400e-01, -1.28700e-02], + [-2.89300e-01, 2.83700e-01, -1.07000e-02, -2.85100e-02], + [-9.55500e-02, 6.29500e-02, 3.15600e-02, -1.47800e-02], + [-1.63900e-02, -1.17200e-02, 2.19600e-02, 2.11200e-04], + [ 1.87700e-03, -1.33000e-02, 4.46000e-03, 4.38900e-03]]) +# Reaction index: Chemkin #454; RMG #23192 +# PDep reaction: PDepNetwork #461 +# Flux pairs: O=C1[CH]CC1, C=C=O; O=C1[CH]CC1, [CH]=C; + +# Reaction 454 +chebyshev_reaction('O=C1[CH]CC1 (+ M) <=> C=C=O + [CH]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.41800e+00, 1.94100e-01, -3.06100e-01, -2.42200e-02], + [ 1.64500e+01, 9.26100e-01, 3.24000e-02, 8.90900e-03], + [-2.27800e-01, 2.86700e-01, 2.43700e-02, -1.25600e-02], + [-1.41600e-01, 2.11500e-02, 1.70600e-02, -1.03500e-02], + [-3.10600e-02, -2.72500e-02, 7.40400e-03, -1.76100e-03], + [ 1.23200e-02, -1.10000e-02, 5.70500e-04, 1.81100e-03]]) +# Reaction index: Chemkin #455; RMG #23409 +# PDep reaction: PDepNetwork #462 +# Flux pairs: [CH]=CC(C)=O, C=C=O; [CH]=CC(C)=O, [CH]=C; + +# Reaction 455 +chebyshev_reaction('[CH]=CC(C)=O (+ M) <=> C=C=O + [CH]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.19100e+00, 2.96500e-01, -2.88600e-01, -3.38800e-02], + [ 1.22000e+01, 8.63400e-01, -1.08600e-02, 2.31000e-03], + [-3.38300e-02, 2.61600e-01, 9.67800e-03, -2.12000e-02], + [-1.43700e-01, 4.91300e-02, 3.53000e-02, -8.56800e-03], + [-1.30500e-01, -3.58900e-03, 2.51400e-02, 5.37300e-03], + [-7.21800e-02, -3.89400e-03, 6.96200e-03, 6.12400e-03]]) +# Reaction index: Chemkin #456; RMG #25741 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C=O, C=C=O; [CH]=C, C#C; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 456 +reaction('[CH]=C=O + [CH]=C <=> C#C + C=C=O', [2.959700e+13, -0.312, 0.0]) +# Reaction index: Chemkin #457; RMG #25747 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C, C#C; [CH]=O, C=O; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 457 +reaction('[CH]=O + [CH]=C <=> C=O + C#C', [5.780000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #458; RMG #32581 +# Template reaction: Disproportionation +# Flux pairs: [CH2]C=C, C=CC; [CH]=C, C#C; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 458 +reaction('[CH]=C + [CH2]C=C <=> C#C + C=CC', [4.212760e+13, -0.251, 0.0]) +# Reaction index: Chemkin #459; RMG #42656 +# PDep reaction: PDepNetwork #1167 +# Flux pairs: CC1=CC=CO1, C[C]=CC=C[O]; [CH]=C=O, [CH]=C=O; + +# Reaction 459 +chebyshev_reaction('[CH]=C=O + CC1=CC=CO1 (+ M) <=> [CH]=C=O + C[C]=CC=C[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.29200e+01, -1.64000e-04, -1.14200e-04, -6.33700e-05], + [ 3.99900e+01, 1.73700e-05, 1.20900e-05, 6.71500e-06], + [ 3.67200e-01, -4.41600e-05, -3.07300e-05, -1.70600e-05], + [ 8.62200e-02, -1.36600e-05, -9.50600e-06, -5.27700e-06], + [ 2.18100e-02, -7.76700e-06, -5.40500e-06, -3.00000e-06], + [ 7.21400e-03, -3.52400e-06, -2.45200e-06, -1.36100e-06]]) +# Reaction index: Chemkin #460; RMG #43668 +# PDep reaction: PDepNetwork #49 +# Flux pairs: [CH2]C=CC=C(C)[O], C[C]=O; [CH2]C=CC=C(C)[O], [CH]1C=CC1; + +# Reaction 460 +chebyshev_reaction('[CH2]C=CC=C(C)[O] (+ M) <=> C[C]=O + [CH]1C=CC1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.48900e+00, 9.38200e-01, -4.13900e-01, -5.78900e-02], + [ 1.35700e+01, 4.88200e-01, 1.05800e-01, -2.77100e-02], + [-6.00900e-01, 9.87400e-02, 4.61600e-02, -2.94700e-03], + [-2.36300e-01, 5.10400e-02, 2.52000e-02, 3.28400e-03], + [-1.06900e-01, 4.94600e-02, 2.42100e-02, 5.41800e-03], + [-5.48700e-02, 3.45400e-02, 1.68800e-02, 4.78800e-03]]) +# Reaction index: Chemkin #461; RMG #43717 +# PDep reaction: PDepNetwork #186 +# Flux pairs: CC1=CC=CO1, [H]; CC1=CC=CO1, O=C1C=C[CH]C1; + +# Reaction 461 +chebyshev_reaction('CC1=CC=CO1 (+ M) <=> [H] + O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51900e+01, -1.84400e+00, -3.46900e-01, -3.62800e-02], + [ 2.70700e+01, 1.41800e+00, -1.86000e-02, -2.35900e-03], + [ 3.51900e-01, 7.05600e-01, -4.84100e-03, -7.21300e-03], + [-1.48700e-01, 2.34200e-01, 1.09600e-02, -1.10100e-02], + [-1.76600e-01, 1.18900e-02, 1.23400e-02, -2.09800e-03], + [-9.73500e-02, -3.97700e-02, 7.59800e-03, 4.95200e-03]]) +# Reaction index: Chemkin #462; RMG #43718 +# PDep reaction: PDepNetwork #186 +# Flux pairs: CC1=CC=CO1, [H]; CC1=CC=CO1, [O]C1=CCC=C1; + +# Reaction 462 +chebyshev_reaction('CC1=CC=CO1 (+ M) <=> [H] + [O]C1=CCC=C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67700e+01, -1.61800e+00, -3.64500e-01, -2.61900e-02], + [ 2.87800e+01, 1.54900e+00, -1.79800e-02, -9.14900e-03], + [ 2.16400e-01, 6.61500e-01, -8.38500e-03, -2.03200e-02], + [-2.07500e-01, 1.68600e-01, 1.27000e-02, -9.70400e-03], + [-1.76000e-01, -4.57300e-03, 1.99500e-02, 5.74200e-03], + [-8.07600e-02, -3.34100e-02, 1.21100e-02, 7.37500e-03]]) +# Reaction index: Chemkin #463; RMG #43748 +# PDep reaction: PDepNetwork #673 +# Flux pairs: C=C=O, [CH]=C=O; C#C, [CH]=C; + +# Reaction 463 +chebyshev_reaction('C#C + C=C=O (+ M) <=> [CH]=C=O + [CH]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74200e+01, -1.48000e+00, -1.41600e-01, 2.17100e-02], + [ 2.28800e+01, 6.91300e-01, -1.07200e-01, -2.20600e-02], + [ 1.02400e-01, 3.20500e-01, 1.12600e-02, -3.29100e-02], + [-5.63200e-02, 9.25300e-02, 4.00800e-02, -1.34100e-02], + [-6.34000e-02, -2.83200e-03, 2.60400e-02, 2.42600e-03], + [-3.63200e-02, -2.29400e-02, 7.01300e-03, 6.42500e-03]]) +# Reaction index: Chemkin #464; RMG #44061 +# PDep reaction: PDepNetwork #186 +# Flux pairs: CC1=CC=CO1, [H]; CC1=CC=CO1, C=CC=C[C]=O; + +# Reaction 464 +chebyshev_reaction('CC1=CC=CO1 (+ M) <=> [H] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.06300e+01, -7.40100e-01, -3.54400e-01, 5.11000e-03], + [ 3.24200e+01, 1.32300e+00, -7.82400e-02, -6.55200e-02], + [-4.49200e-02, 5.33700e-01, 3.09200e-02, -1.91000e-02], + [-2.77400e-01, 1.13000e-01, 4.70100e-02, 1.57600e-03], + [-1.62300e-01, -2.78400e-02, 2.44500e-02, 7.82800e-03], + [-5.22500e-02, -3.54900e-02, 8.91700e-03, 4.95500e-03]]) +# Reaction index: Chemkin #465; RMG #45024 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC1=CC=C(C)O1; C=C1C=C[CH]O1, CC1=CC=C(C)O1; + +# Reaction 465 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC1=CC=C(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.05800e+01, -1.27800e+00, -1.93200e-01, 2.34500e-02], + [ 6.14400e-01, 8.23400e-01, -1.02700e-01, -3.80000e-02], + [-3.70400e-02, 3.42400e-01, 1.29500e-03, -1.72200e-02], + [-1.70500e-01, 8.94400e-02, 1.48000e-02, 5.80900e-03], + [-1.16600e-01, 1.30000e-02, 7.72700e-04, 1.06900e-02], + [-4.89600e-02, 6.92600e-03, -6.25600e-03, 5.06400e-03]]) +# Reaction index: Chemkin #466; RMG #45023 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], C=C1C=CC(C)O1; C=C1C=C[CH]O1, C=C1C=CC(C)O1; + +# Reaction 466 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> C=C1C=CC(C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.30300e+01, 5.31500e-01, -1.62400e-01, 2.45900e-02], + [-1.05000e+00, 5.87600e-01, -8.50700e-02, -3.44600e-02], + [-4.50600e-01, 2.55300e-01, 2.70000e-03, -2.57400e-02], + [-1.68000e-01, 6.07900e-02, 2.52500e-02, -7.80000e-03], + [-4.01000e-02, -6.47300e-03, 1.57000e-02, 2.26500e-03], + [-4.42200e-04, -9.77700e-03, 2.69900e-03, 3.75100e-03]]) +# Reaction index: Chemkin #467; RMG #6504 +# PDep reaction: PDepNetwork #32 +# Flux pairs: C[C]=CC=C(C)[O], [CH3]; C[C]=CC=C(C)[O], C=C1C=C[CH]O1; + +# Reaction 467 +chebyshev_reaction('C[C]=CC=C(C)[O] (+ M) <=> [CH3] + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.57400e+00, -8.05900e-01, -2.50900e-01, 2.31100e-02], + [ 4.56600e+00, 1.03100e+00, -3.39100e-02, -3.70100e-02], + [ 6.59000e-01, 3.18000e-01, 6.08300e-03, 1.53600e-02], + [-1.01700e-01, 9.93900e-02, -1.80000e-02, 1.93800e-02], + [-1.88700e-01, 3.04700e-02, -6.12000e-03, 4.56000e-03], + [-1.52700e-01, 6.62200e-04, 1.23500e-02, -3.22800e-03]]) +# Reaction index: Chemkin #468; RMG #45026 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC12C=CC1(C)O2; C=C1C=C[CH]O1, CC12C=CC1(C)O2; + +# Reaction 468 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC12C=CC1(C)O2 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.41200e+00, -1.07700e+00, -2.43100e-01, 1.02400e-02], + [ 3.29200e+00, 1.02100e+00, -1.00900e-01, -4.55600e-02], + [ 7.06600e-01, 3.64300e-01, 6.41700e-03, -6.16100e-03], + [-8.34200e-02, 9.36900e-02, -1.09200e-03, 1.63000e-02], + [-1.75500e-01, 2.67800e-02, -1.09300e-02, 1.02000e-02], + [-1.19600e-01, 1.07300e-02, -1.85100e-03, -2.60000e-04]]) +# Reaction index: Chemkin #469; RMG #45027 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC(=O)C1C=C1C; C=C1C=C[CH]O1, CC(=O)C1C=C1C; + +# Reaction 469 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC(=O)C1C=C1C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.38000e+00, -2.40600e+00, -3.45900e-01, 1.97200e-02], + [ 4.46500e+00, 1.65900e+00, -1.52800e-01, -5.92300e-02], + [ 5.70100e-01, 5.69600e-01, 8.51500e-03, -1.49500e-02], + [-1.13100e-01, 1.07800e-01, 2.03000e-02, 7.76900e-03], + [-1.43800e-01, -1.84100e-02, 6.12000e-03, 1.10000e-02], + [-1.10500e-01, -2.04400e-02, -2.26000e-03, 6.23500e-03]]) +# Reaction index: Chemkin #470; RMG #45028 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], C=C([O])[CH]C=CC; C=C1C=C[CH]O1, C=C([O])[CH]C=CC; + +# Reaction 470 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> C=C([O])[CH]C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.16000e+01, 7.05600e-01, -1.75700e-01, 1.59800e-02], + [-1.74700e-01, 7.50400e-01, -5.68900e-02, -5.19900e-02], + [-1.36100e-01, 2.52500e-01, 4.04200e-02, -2.43900e-02], + [-1.66300e-01, 2.01700e-02, 3.75500e-02, 3.26000e-03], + [-1.03500e-01, -2.68600e-02, 1.13200e-02, 9.71000e-03], + [-4.09200e-02, -1.21200e-02, -1.75000e-03, 4.87600e-03]]) +# Reaction index: Chemkin #471; RMG #45030 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], C=C1OC1C=CC; C=C1C=C[CH]O1, C=C1OC1C=CC; + +# Reaction 471 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> C=C1OC1C=CC (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.00900e+01, 6.35600e-01, -1.70400e-01, 1.89800e-02], + [ 2.66300e-01, 6.96000e-01, -7.13000e-02, -4.60400e-02], + [-6.09000e-02, 2.65900e-01, 2.43400e-02, -2.67300e-02], + [-2.57200e-01, 4.06300e-02, 3.43900e-02, -2.10400e-03], + [-1.63300e-01, -2.00800e-02, 1.45500e-02, 7.02800e-03], + [-4.29400e-02, -1.29600e-02, -1.51300e-06, 5.02100e-03]]) +# Reaction index: Chemkin #472; RMG #45031 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC=CC=C1CO1; C=C1C=C[CH]O1, CC=CC=C1CO1; + +# Reaction 472 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC=CC=C1CO1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.48200e+00, 6.41300e-01, -1.70400e-01, 1.86800e-02], + [ 4.35100e-01, 7.02500e-01, -7.00700e-02, -4.65500e-02], + [-7.49500e-02, 2.66900e-01, 2.56900e-02, -2.66500e-02], + [-2.71600e-01, 3.96800e-02, 3.49300e-02, -1.71600e-03], + [-1.68800e-01, -2.07700e-02, 1.45000e-02, 7.30200e-03], + [-4.47900e-02, -1.31500e-02, -1.02500e-04, 5.08400e-03]]) +# Reaction index: Chemkin #473; RMG #45029 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], [CH2]C=CC=C(C)[O]; C=C1C=C[CH]O1, [CH2]C=CC=C(C)[O]; + +# Reaction 473 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> [CH2]C=CC=C(C)[O] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.03000e-01, 9.29500e-01, -2.07700e-01, 1.12900e-02], + [ 2.49000e+00, 7.47100e-01, 1.82300e-02, -6.05400e-02], + [ 3.72200e-01, 1.44300e-01, 7.04300e-02, -4.86400e-03], + [-5.72300e-02, -1.86500e-02, 2.33300e-02, 1.48400e-02], + [-7.23600e-02, -2.58600e-02, 1.47200e-03, 9.16800e-03], + [-4.80700e-02, -7.27300e-03, 2.62200e-04, 3.07200e-03]]) +# Reaction index: Chemkin #474; RMG #45032 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC1C=CC(=O)C1; C=C1C=C[CH]O1, CC1C=CC(=O)C1; + +# Reaction 474 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC1C=CC(=O)C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.20300e+01, -1.07300e+00, -2.21400e-01, 2.17300e-02], + [ 8.11900e-02, 1.11200e+00, -1.29800e-01, -4.58400e-02], + [-2.04000e-01, 4.70600e-01, -7.64100e-03, -2.50600e-02], + [-2.43400e-01, 1.18900e-01, 1.34200e-02, -1.92800e-03], + [-1.37800e-01, 4.62300e-03, 6.55100e-03, 4.27400e-03], + [-4.26700e-02, -7.65800e-03, 3.23100e-03, 1.84000e-03]]) +# Reaction index: Chemkin #475; RMG #45033 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC=CC1CC1=O; C=C1C=C[CH]O1, CC=CC1CC1=O; + +# Reaction 475 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC=CC1CC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08700e+01, 3.67700e-01, -3.06000e-01, -3.35800e-02], + [ 8.23500e-03, 7.57000e-01, -2.44600e-02, -2.52500e-02], + [-4.65200e-02, 2.44700e-01, 1.10400e-02, -2.60700e-02], + [-1.75400e-01, 4.48300e-02, 3.24800e-02, -3.10400e-03], + [-1.81800e-01, 3.66900e-03, 2.63800e-02, 9.53500e-03], + [-1.11400e-01, 6.85400e-03, 1.08000e-02, 8.12300e-03]]) +# Reaction index: Chemkin #476; RMG #45034 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], CC1C=CCC1=O; C=C1C=C[CH]O1, CC1C=CCC1=O; + +# Reaction 476 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> CC1C=CCC1=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.10500e+01, -1.27900e+00, -3.44700e-01, -1.93500e-02], + [ 4.56600e-01, 1.23800e+00, -8.77800e-02, -1.55700e-02], + [-3.01800e-01, 4.45100e-01, -3.02900e-02, -3.17800e-02], + [-3.27700e-01, 8.31200e-02, 1.18300e-02, -1.20500e-02], + [-1.62700e-01, -9.61400e-03, 2.13100e-02, 4.23800e-03], + [-4.22400e-02, -1.21100e-02, 1.15200e-02, 6.41900e-03]]) +# Reaction index: Chemkin #477; RMG #45035 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: [CH3], [CH2]C=CC(C)[C]=O; C=C1C=C[CH]O1, [CH2]C=CC(C)[C]=O; + +# Reaction 477 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> [CH2]C=CC(C)[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.42900e+00, -6.32400e-01, -3.24900e-01, -1.17600e-02], + [ 2.51000e+00, 1.68500e+00, -2.89100e-02, -3.37000e-02], + [-1.54800e-01, 2.81300e-01, -3.30800e-02, -5.45400e-02], + [-4.87100e-01, -2.27300e-02, 2.18100e-02, -3.29800e-03], + [-2.16600e-01, -2.47400e-02, 3.06900e-02, 1.13100e-02], + [-8.83500e-02, -5.70100e-02, 1.94700e-03, 2.46900e-03]]) +# Reaction index: Chemkin #478; RMG #44859 +# PDep reaction: PDepNetwork #1228 +# Flux pairs: C=C1C=C[CH]O1, O=C1C=C[CH]C1; + +# Reaction 478 +chebyshev_reaction('C=C1C=C[CH]O1 (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.36800e+01, -1.43300e+00, 3.50900e-01, 5.09500e-02], + [ 1.92100e+01, 3.01100e+00, 3.75200e-01, -3.28500e-02], + [-9.18200e-02, 3.44900e-01, -2.70000e-01, -1.21100e-01], + [-4.56700e-01, -4.71500e-01, -2.52900e-01, 1.97300e-02], + [-1.13200e-01, -3.03000e-02, 5.27300e-02, 8.56400e-02], + [ 4.44100e-02, 1.68500e-01, 5.47300e-02, -3.33700e-02]]) +# Reaction index: Chemkin #479; RMG #45038 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: C=C1C=C[CH]O1, O=C1C=C[CH]C1; [CH3], [CH3]; + +# Reaction 479 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> [CH3] + O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.78400e+00, -2.54300e+00, -2.60500e-01, 1.71600e-02], + [ 3.16900e+00, 1.50600e+00, -7.36100e-02, -6.20500e-02], + [ 2.04000e-01, 3.68500e-01, 2.91400e-04, -2.81500e-02], + [-3.16500e-01, -1.10300e-02, 8.01800e-03, -8.26100e-04], + [-1.81200e-01, -2.60500e-02, 2.37700e-02, 7.83500e-03], + [-6.51400e-02, -1.39000e-02, 1.16400e-02, 4.09400e-03]]) +# Reaction index: Chemkin #480; RMG #12447 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, C=C1C=C[CH]O1; + +# Reaction 480 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39600e+01, -2.22400e+00, 9.17800e-02, 7.49900e-02], + [ 1.88400e+01, 3.45000e+00, 5.41200e-01, 5.43000e-03], + [ 2.72900e-01, 7.86400e-01, -1.41100e-01, -1.50900e-01], + [-2.81100e-01, -2.84800e-01, -2.91200e-01, -9.89400e-02], + [-2.00500e-01, -1.64300e-01, -5.12900e-02, 5.69400e-02], + [-6.00300e-02, 7.68300e-02, 7.92600e-02, 7.52800e-02]]) +# Reaction index: Chemkin #481; RMG #12498 +# PDep reaction: PDepNetwork #85 +# Flux pairs: O=C1C2[CH]CC12, C=C1C=C[CH]O1; + +# Reaction 481 +chebyshev_reaction('O=C1C2[CH]CC12 (+ M) <=> C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41900e+01, -2.27000e+00, 6.60500e-02, 6.48600e-02], + [ 1.89200e+01, 3.44600e+00, 5.45900e-01, 1.21100e-02], + [ 2.69500e-01, 8.55300e-01, -9.66800e-02, -1.33000e-01], + [-2.93300e-01, -2.79100e-01, -2.97300e-01, -1.13100e-01], + [-2.23800e-01, -2.13700e-01, -8.37000e-02, 4.24000e-02], + [-5.01800e-02, 7.35100e-02, 8.99000e-02, 9.52200e-02]]) +# Reaction index: Chemkin #482; RMG #44925 +# PDep reaction: PDepNetwork #1228 +# Flux pairs: C=C1C=C[CH]O1, OC1=CC=C[CH]1; + +# Reaction 482 +chebyshev_reaction('C=C1C=C[CH]O1 (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.52900e+01, -3.22800e+00, 9.13200e-02, 1.20100e-01], + [ 2.04900e+01, 4.24300e+00, 4.99900e-01, -7.24500e-02], + [ 1.31400e-01, 5.36300e-01, -3.22700e-01, -2.16300e-01], + [-4.08600e-01, -4.19800e-01, -2.35300e-01, 1.63200e-02], + [-1.18600e-01, -2.83100e-03, 9.58600e-02, 1.20500e-01], + [-1.61800e-02, 8.84200e-02, 2.38800e-02, -3.87900e-02]]) +# Reaction index: Chemkin #483; RMG #13132 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, C=C1C=C[CH]O1; + +# Reaction 483 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.09300e+00, -1.75300e+00, 1.13900e-01, 5.73500e-02], + [ 9.75200e+00, 3.86100e+00, 4.58100e-01, -5.04900e-02], + [ 5.89000e-01, 6.47900e-01, -3.05500e-01, -1.70900e-01], + [-2.76200e-01, -3.83200e-01, -2.90700e-01, -3.20000e-02], + [-2.13100e-01, -6.96200e-02, 2.97700e-02, 8.92800e-02], + [-6.93700e-02, 1.20900e-01, 6.67900e-02, 1.20100e-02]]) +# Reaction index: Chemkin #484; RMG #13205 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, C=C1C=C[CH]O1; + +# Reaction 484 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.25900e+00, -1.23800e+00, -1.18600e-01, 5.88400e-02], + [ 1.34500e+01, 1.15400e+00, -1.22200e-01, 5.06600e-02], + [-1.15500e-01, 5.51500e-01, -2.16400e-02, -2.06400e-02], + [-1.31700e-01, 1.32300e-01, -1.66200e-02, -4.22800e-02], + [-9.90600e-02, -2.71100e-02, -3.35000e-02, -3.04500e-02], + [-7.38800e-02, -2.70700e-02, -1.93600e-02, -8.98500e-03]]) +# Reaction index: Chemkin #485; RMG #15048 +# Template reaction: H_Abstraction +# Flux pairs: [O]O, [O][O]; C=C1C=C[CH]O1, CC1=CC=CO1; +# Estimated using template [X_H;C_rad/H2/Cd] for rate rule [Orad_O_H;C_rad/H2/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 485 +reaction('[O]O + C=C1C=C[CH]O1 <=> [O][O] + CC1=CC=CO1', [2.966204e-01, 3.852, 18.605]) +# Reaction index: Chemkin #486; RMG #15074 +# PDep reaction: PDepNetwork #186 +# Flux pairs: CC1=CC=CO1, [H]; CC1=CC=CO1, C=C1C=C[CH]O1; + +# Reaction 486 +chebyshev_reaction('CC1=CC=CO1 (+ M) <=> [H] + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.14200e+01, 1.72800e-01, -4.81100e-02, 5.64500e-03], + [ 2.63800e+01, 3.16100e-01, -8.42900e-02, 8.21900e-03], + [-1.17200e-01, 2.40400e-01, -5.53600e-02, 1.55300e-03], + [-1.51300e-01, 1.49000e-01, -2.36700e-02, -4.10500e-03], + [-9.75100e-02, 7.04500e-02, -6.85200e-04, -6.07500e-03], + [-4.74100e-02, 1.94400e-02, 9.85700e-03, -4.81100e-03]]) +# Reaction index: Chemkin #487; RMG #15446 +# Template reaction: CO_Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; [CH]=O, [C-]#[O+]; +# Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + +# Reaction 487 +reaction('[CH]=O + C=C1C=C[CH]O1 <=> [C-]#[O+] + CC1=CC=CO1', [6.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #488; RMG #15614 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; [CH]=CC=C, C#CC=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + +# Reaction 488 +reaction('[CH]=CC=C + C=C1C=C[CH]O1 <=> C#CC=C + CC1=CC=CO1', [6.311090e+12, -0.199, 0.0]) +# Reaction index: Chemkin #489; RMG #15618 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; C=[C]C=C, C#CC=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 489 +reaction('C=[C]C=C + C=C1C=C[CH]O1 <=> C#CC=C + CC1=CC=CO1', [4.396080e+08, 1.422, 0.544]) +# Reaction index: Chemkin #490; RMG #15713 +# Template reaction: H_Abstraction +# Flux pairs: [H], [H][H]; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;H_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 490 +reaction('[H] + CC1=CC=CO1 <=> [H][H] + C=C1C=C[CH]O1', [3.050338e+03, 3.153, 4.317]) +# Reaction index: Chemkin #491; RMG #15743 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, C1=CCC=C1; [CH]1C=CCC1, CC1=CC=CO1; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 491 +reaction('C=C1C=C[CH]O1 + [CH]1C=CCC1 <=> C1=CCC=C1 + CC1=CC=CO1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #492; RMG #15783 +# Template reaction: H_Abstraction +# Flux pairs: [CH2]C=C, C=CC; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cd\H_Cd\H2] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 6.0 +# family: H_Abstraction + +# Reaction 492 +reaction('[CH2]C=C + CC1=CC=CO1 <=> C=CC + C=C1C=C[CH]O1', [8.700000e-03, 4.34, 13.6]) +# Reaction index: Chemkin #493; RMG #15802 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, C#C; [CH]=C, CC1=CC=CO1; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 493 +reaction('[CH]=C + C=C1C=C[CH]O1 <=> C#C + CC1=CC=CO1', [2.106380e+13, -0.251, 0.0]) +# Reaction index: Chemkin #494; RMG #17426 +# PDep reaction: PDepNetwork #233 +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; C#CC=C, C=[C]C=C; + +# Reaction 494 +chebyshev_reaction('C#CC=C + CC1=CC=CO1 (+ M) <=> C=[C]C=C + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.78000e+01, -3.56500e-04, -2.48100e-04, -1.37700e-04], + [ 2.45800e+01, 1.77700e-04, 1.23600e-04, 6.86200e-05], + [ 1.50600e-01, 1.15000e-04, 8.00100e-05, 4.44000e-05], + [ 4.00200e-02, 1.27900e-05, 8.89900e-06, 4.93900e-06], + [ 2.24700e-02, -1.29000e-05, -8.97600e-06, -4.97900e-06], + [ 1.69700e-02, -8.12800e-06, -5.65400e-06, -3.13700e-06]]) +# Reaction index: Chemkin #495; RMG #18249 +# PDep reaction: PDepNetwork #229 +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; C#CC=C, [CH]=CC=C; + +# Reaction 495 +chebyshev_reaction('C#CC=C + CC1=CC=CO1 (+ M) <=> [CH]=CC=C + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90900e+01, -4.18100e-03, -2.90200e-03, -1.60300e-03], + [ 2.60200e+01, 3.02700e-03, 2.10000e-03, 1.15900e-03], + [ 1.33200e-01, 1.20500e-03, 8.35900e-04, 4.61500e-04], + [ 1.19400e-02, -4.63000e-05, -3.14300e-05, -1.67100e-05], + [ 7.39300e-03, -1.82800e-04, -1.26500e-04, -6.95300e-05], + [ 1.19700e-02, -8.12800e-05, -5.64100e-05, -3.11800e-05]]) +# Reaction index: Chemkin #496; RMG #20661 +# PDep reaction: PDepNetwork #337 +# Flux pairs: C[C]=CC=C[O], [H]; C[C]=CC=C[O], C=C1C=C[CH]O1; + +# Reaction 496 +chebyshev_reaction('C[C]=CC=C[O] (+ M) <=> [H] + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.49300e-02, 1.55200e+00, -1.60600e-01, -1.27200e-02], + [ 2.83200e+00, 5.69900e-01, 1.84700e-01, 1.06700e-03], + [-1.01800e-01, -7.04800e-02, 6.39400e-03, 2.07000e-02], + [-6.09300e-02, -6.32500e-02, -3.04000e-02, -4.89400e-03], + [-1.16000e-02, -9.85300e-05, -6.46400e-03, -5.62200e-03], + [ 4.84800e-04, 9.10400e-03, 3.78800e-03, -6.25100e-05]]) +# Reaction index: Chemkin #497; RMG #20773 +# Template reaction: H_Abstraction +# Flux pairs: [O], [OH]; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Cd;O_atom_triplet] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 497 +reaction('[O] + CC1=CC=CO1 <=> [OH] + C=C1C=C[CH]O1', [7.880000e-03, 4.293, 11.251]) +# Reaction index: Chemkin #498; RMG #20796 +# Template reaction: H_Abstraction +# Flux pairs: [OH], O; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 498 +reaction('[OH] + CC1=CC=CO1 <=> O + C=C1C=C[CH]O1', [6.044833e+00, 3.684, -1.28]) +# Reaction index: Chemkin #499; RMG #21474 +# Template reaction: H_Abstraction +# Flux pairs: C=C1C=C[C](C)O1, C=C1C=CC(C)O1; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using template [C/H3/Cd;C_rad/OneDe] for rate rule [C/H3/Cd;C_rad/CsO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 499 +reaction('CC1=CC=CO1 + C=C1C=C[C](C)O1 <=> C=C1C=C[CH]O1 + C=C1C=CC(C)O1', [8.485085e-04, 4.34, 13.512]) +# Reaction index: Chemkin #500; RMG #21482 +# Template reaction: H_Abstraction +# Flux pairs: C=C1C=C[C](C)O1, CC1=CC=C(C)O1; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 500 +reaction('CC1=CC=CO1 + C=C1C=C[C](C)O1 <=> C=C1C=C[CH]O1 + CC1=CC=C(C)O1', [4.350000e-03, 4.34, 13.6]) +# Reaction index: Chemkin #501; RMG #25600 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; C[C]=O, C=C=O; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 501 +reaction('C[C]=O + C=C1C=C[CH]O1 <=> C=C=O + CC1=CC=CO1', [6.594120e+08, 1.422, 0.363]) +# Reaction index: Chemkin #502; RMG #37932 +# Template reaction: H_Abstraction +# Flux pairs: C#C[C]=C, C#CC=C; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;Cd_rad/Ct] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 502 +reaction('C#C[C]=C + CC1=CC=CO1 <=> C#CC=C + C=C1C=C[CH]O1', [7.230000e-04, 4.34, 5.1]) +# Reaction index: Chemkin #503; RMG #38617 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; C#C[C]=C, C#CC#C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 503 +reaction('C#C[C]=C + C=C1C=C[CH]O1 <=> C#CC#C + CC1=CC=CO1', [4.396080e+08, 1.422, 0.402]) +# Reaction index: Chemkin #504; RMG #39688 +# PDep reaction: PDepNetwork #1055 +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; C#CC#C, C#C[C]=C; + +# Reaction 504 +chebyshev_reaction('C#CC#C + CC1=CC=CO1 (+ M) <=> C#C[C]=C + C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.24500e+01, -1.65500e-02, -1.13900e-02, -6.20300e-03], + [ 2.17300e+01, 1.54500e-02, 1.06000e-02, 5.73900e-03], + [-1.02500e-01, 1.24900e-03, 8.90200e-04, 5.13400e-04], + [-7.04600e-02, -2.73700e-04, -1.84300e-04, -9.67100e-05], + [-3.53200e-02, -2.98600e-04, -2.06700e-04, -1.13700e-04], + [-7.94000e-03, -1.61400e-04, -1.12200e-04, -6.21000e-05]]) +# Reaction index: Chemkin #505; RMG #42070 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, CC1=CC=CO1; [CH]=C[O], [CH]=C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 505 +reaction('[CH]=C[O] + C=C1C=C[CH]O1 <=> [CH]=C=O + CC1=CC=CO1', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #506; RMG #42085 +# Template reaction: H_Abstraction +# Flux pairs: [CH]=C=O, C=C=O; CC1=CC=CO1, C=C1C=C[CH]O1; +# Estimated using an average for rate rule [C/H3/Cd;Cd_Cdd_rad/H] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 506 +reaction('[CH]=C=O + CC1=CC=CO1 <=> C=C=O + C=C1C=C[CH]O1', [4.920000e-03, 4.34, 10.9]) +# Reaction index: Chemkin #507; RMG #44699 +# Template reaction: H_Abstraction +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; [CH]=O, C=O; +# Estimated using average of templates [C_pri;CO_pri_rad] + [C/H3/Cd;Y_rad] for rate rule [C/H3/Cd;CO_pri_rad] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 507 +reaction('[CH]=O + CC1=CC=CO1 <=> C=O + C=C1C=C[CH]O1', [6.536349e+03, 2.821, 22.158]) +# Reaction index: Chemkin #508; RMG #45036 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: C=C1C=C[CH]O1, C=C1C=C[C](C)O1; [CH3], [H]; + +# Reaction 508 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> [H] + C=C1C=C[C](C)O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.36200e+00, -1.35300e-01, -4.38900e-02, -1.57600e-02], + [ 1.42100e+01, -1.48600e-01, -4.38400e-02, -1.28000e-02], + [-2.68500e-02, 2.43900e-02, 1.07100e-02, 7.09000e-03], + [-2.20800e-01, 6.02800e-02, 1.09500e-02, 7.65400e-03], + [-1.73900e-01, 2.40000e-02, 1.18600e-03, 6.40400e-03], + [-1.18200e-01, 9.78400e-03, 7.86400e-03, 5.28600e-03]]) +# Reaction index: Chemkin #509; RMG #45037 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: C=C1C=C[CH]O1, C=CC=C[C]=O; [CH3], [CH3]; + +# Reaction 509 +chebyshev_reaction('[CH3] + C=C1C=C[CH]O1 (+ M) <=> [CH3] + C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.85600e-01, -1.09700e+00, -2.13900e-01, -1.38700e-02], + [ 8.83800e+00, 6.68500e-01, -4.96100e-02, -5.39600e-02], + [ 6.71700e-02, 1.21000e-01, 5.08500e-02, -1.59400e-02], + [-3.22700e-01, 1.10900e-02, 1.40800e-02, -3.78100e-03], + [-2.82300e-01, -5.34500e-02, 5.25500e-03, 1.28300e-02], + [-1.80700e-01, -2.62400e-02, -1.35500e-03, 4.31500e-03]]) +# Reaction index: Chemkin #510; RMG #46532 +# PDep reaction: PDepNetwork #1228 +# Flux pairs: C=C1C=C[CH]O1, [C-]#[O+]; C=C1C=C[CH]O1, C=[C]C=C; + +# Reaction 510 +chebyshev_reaction('C=C1C=C[CH]O1 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.25800e+01, 1.34200e+00, -2.62400e-01, -4.75500e-02], + [ 3.34000e+01, 2.08300e-01, 1.75800e-02, -1.96800e-02], + [ 4.12500e-02, 1.13100e-02, 1.93200e-02, 1.28500e-03], + [ 1.03200e-01, -6.72100e-03, 8.02000e-03, 8.21100e-03], + [ 1.06600e-01, -2.61100e-03, -2.06800e-03, 1.00500e-03], + [ 6.02700e-02, 3.00000e-05, -3.01700e-03, -2.60600e-03]]) +# Reaction index: Chemkin #511; RMG #46995 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, O=C1C=C[CH]C1; + +# Reaction 511 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97400e+00, -1.09300e+00, -1.35400e-01, 2.51700e-02], + [ 8.52900e+00, 1.11200e+00, -1.19200e-01, 3.11000e-02], + [-1.82500e-01, 4.88500e-01, -3.30700e-02, 1.24600e-02], + [-2.13800e-01, 1.29500e-01, -1.64100e-03, -9.55100e-04], + [-1.04300e-01, 2.21400e-02, -5.61200e-03, -1.19300e-02], + [-4.16400e-02, 7.35900e-03, -1.26400e-02, -1.20300e-02]]) +# Reaction index: Chemkin #512; RMG #46996 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, [O]C1=CCC=C1; + +# Reaction 512 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> [O]C1=CCC=C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.00500e+00, -1.69900e+00, -3.60800e-01, 1.13600e-02], + [ 8.97400e+00, 1.65400e+00, 3.01100e-02, 1.15300e-02], + [-7.57600e-02, 5.50400e-01, 2.90800e-03, 2.83100e-02], + [-1.80100e-01, 1.19400e-01, -7.14000e-03, 4.75500e-03], + [-1.06400e-01, 2.00500e-02, -4.95300e-03, -1.12900e-02], + [-6.08200e-02, 1.09800e-02, -9.79700e-03, -1.24800e-02]]) +# Reaction index: Chemkin #513; RMG #46997 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, O=C1C2[CH]CC12; + +# Reaction 513 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> O=C1C2[CH]CC12 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.98700e+00, -1.70600e+00, -3.63200e-01, 1.00900e-02], + [ 8.89200e+00, 1.65400e+00, 3.24600e-02, 1.28400e-02], + [-1.20100e-01, 5.48400e-01, 2.38600e-03, 2.79500e-02], + [-1.98300e-01, 1.19200e-01, -7.15600e-03, 4.75200e-03], + [-1.01600e-01, 2.02200e-02, -4.82500e-03, -1.11800e-02], + [-4.60200e-02, 1.11800e-02, -9.66000e-03, -1.24100e-02]]) +# Reaction index: Chemkin #514; RMG #46998 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, OC1=CC=C[CH]1; + +# Reaction 514 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> OC1=CC=C[CH]1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.72900e+00, -3.01900e+00, -4.71300e-01, 5.07200e-02], + [ 9.91400e+00, 2.38500e+00, -2.21700e-04, 1.22200e-02], + [ 3.41900e-02, 7.50600e-01, 4.28500e-02, 1.20800e-02], + [-2.24100e-01, 1.20600e-01, 2.08300e-02, 2.95500e-03], + [-1.48900e-01, -1.89500e-02, -2.33000e-04, -1.01500e-02], + [-7.31500e-02, -2.52200e-02, -1.79400e-02, -1.22600e-02]]) +# Reaction index: Chemkin #515; RMG #46963 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, C=CC=C[C]=O; + +# Reaction 515 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> C=CC=C[C]=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.14200e-01, 3.65900e-01, -1.19900e-01, 2.53500e-02], + [ 7.64800e+00, 5.72600e-01, -1.56800e-01, 1.89600e-02], + [-2.05900e-01, 3.26400e-01, -5.04800e-02, -9.42700e-03], + [-1.41900e-01, 1.48300e-01, 4.83400e-03, -1.35800e-02], + [-8.32000e-02, 6.24000e-02, 1.41900e-02, -5.85000e-03], + [-4.87300e-02, 2.95700e-02, 7.60700e-03, 3.63000e-05]]) +# Reaction index: Chemkin #516; RMG #13173 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, C=[C]C=CC=O; + +# Reaction 516 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> C=[C]C=CC=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.28300e+00, -1.39700e+00, -3.49400e-01, 1.21000e-02], + [ 7.70700e+00, 2.00700e+00, 4.72000e-02, 1.56000e-02], + [ 3.91000e-01, 6.62000e-01, 2.03100e-03, 2.60400e-02], + [-9.53300e-02, 1.33600e-01, -1.99800e-03, 3.19200e-04], + [-1.63400e-01, 1.49800e-02, -3.60600e-03, -1.77800e-02], + [-1.18200e-01, -5.82100e-04, -1.63200e-02, -1.60000e-02]]) +# Reaction index: Chemkin #517; RMG #19283 +# PDep reaction: PDepNetwork #186 +# Flux pairs: CC1=CC=CO1, [H]; CC1=CC=CO1, C=[C]C=CC=O; + +# Reaction 517 +chebyshev_reaction('CC1=CC=CO1 (+ M) <=> [H] + C=[C]C=CC=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.25700e+01, 5.92800e-01, -1.61500e-01, 2.36200e-02], + [ 3.51400e+01, 6.99400e-01, -8.23900e-02, -3.66600e-02], + [-2.45500e-01, 3.06200e-01, 2.22100e-02, -3.15900e-02], + [-2.04400e-01, 8.68100e-02, 3.70200e-02, -8.66200e-03], + [-1.07400e-01, -4.70800e-04, 2.08800e-02, 3.90200e-03], + [-2.03100e-02, -2.27800e-02, 6.79400e-03, 5.56800e-03]]) +# Reaction index: Chemkin #518; RMG #20545 +# PDep reaction: PDepNetwork #337 +# Flux pairs: C[C]=CC=C[O], [H]; C[C]=CC=C[O], C=[C]C=CC=O; + +# Reaction 518 +chebyshev_reaction('C[C]=CC=C[O] (+ M) <=> [H] + C=[C]C=CC=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.00600e+00, 2.00000e+00, -2.13100e-05, -1.17100e-05], + [ 1.13800e+01, 3.80700e-05, 2.62800e-05, 1.44000e-05], + [ 4.36900e-02, -8.95600e-06, -6.13000e-06, -3.30800e-06], + [ 1.07800e-02, -1.15100e-06, -8.25200e-07, -4.79900e-07], + [-1.17100e-02, 4.93400e-07, 3.41200e-07, 1.87500e-07], + [ 9.30400e-03, 1.19000e-07, 8.46900e-08, 4.86900e-08]]) +# Reaction index: Chemkin #519; RMG #46957 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, C=C1C=C[CH]O1; + +# Reaction 519 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> C=C1C=C[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.37500e+00, 2.24500e-01, -5.78200e-02, 5.49800e-03], + [ 6.62300e+00, 4.01700e-01, -9.63700e-02, 5.83700e-03], + [-2.97000e-01, 2.94200e-01, -5.69800e-02, -2.29600e-03], + [-1.85900e-01, 1.80000e-01, -2.19500e-02, -6.13100e-03], + [-1.05800e-01, 9.16200e-02, -1.45100e-03, -5.30600e-03], + [-5.30400e-02, 3.67200e-02, 6.35900e-03, -2.81800e-03]]) +# Reaction index: Chemkin #520; RMG #46733 +# PDep reaction: PDepNetwork #62 +# Flux pairs: O=C1C=C[CH]C1, [C-]#[O+]; O=C1C=C[CH]C1, C=[C]C=C; + +# Reaction 520 +chebyshev_reaction('O=C1C=C[CH]C1 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.39100e+01, 1.42100e+00, -2.84000e-01, -8.96000e-02], + [ 3.39000e+01, 2.66800e-01, 1.06900e-01, 2.92000e-02], + [-2.35000e-01, 2.03700e-02, 1.67300e-02, 5.08900e-03], + [-3.61200e-02, 5.17700e-03, 5.92000e-03, 1.02900e-03], + [ 3.41600e-02, -1.74900e-02, -7.92600e-03, -7.13700e-04], + [ 9.30800e-03, -2.02000e-02, -1.03900e-02, -2.26600e-03]]) +# Reaction index: Chemkin #521; RMG #46757 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, [C-]#[O+]; [O]C1=CCC=C1, C=[C]C=C; + +# Reaction 521 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.39800e+01, 1.40400e+00, -2.92400e-01, -9.17600e-02], + [ 3.34900e+01, 2.37900e-01, 9.25300e-02, 2.52500e-02], + [ 5.09900e-01, 7.63400e-03, 9.65300e-03, 2.45200e-03], + [ 2.22800e-01, 8.04400e-03, 6.09400e-03, -3.49200e-05], + [ 1.49400e-02, -8.52100e-03, -4.43200e-03, -6.56700e-04], + [-9.23700e-02, -1.36800e-02, -7.38800e-03, -1.70200e-03]]) +# Reaction index: Chemkin #522; RMG #46781 +# PDep reaction: PDepNetwork #85 +# Flux pairs: O=C1C2[CH]CC12, [C-]#[O+]; O=C1C2[CH]CC12, C=[C]C=C; + +# Reaction 522 +chebyshev_reaction('O=C1C2[CH]CC12 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.56200e+01, 1.39300e+00, -2.96800e-01, -9.24000e-02], + [ 3.53700e+01, 2.40600e-01, 9.30400e-02, 2.52500e-02], + [ 2.71800e-01, 1.71100e-02, 1.35000e-02, 3.02400e-03], + [ 1.61600e-02, 1.07700e-02, 7.43200e-03, 6.93800e-05], + [-1.09600e-02, -1.15500e-02, -5.53600e-03, -7.57600e-04], + [-4.71700e-02, -1.64000e-02, -8.54800e-03, -1.79200e-03]]) +# Reaction index: Chemkin #523; RMG #46805 +# PDep reaction: PDepNetwork #92 +# Flux pairs: OC1=CC=C[CH]1, [C-]#[O+]; OC1=CC=C[CH]1, C=[C]C=C; + +# Reaction 523 +chebyshev_reaction('OC1=CC=C[CH]1 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.41200e+01, 9.12400e-01, -5.12600e-01, -1.30100e-01], + [ 3.34800e+01, 6.41600e-01, 2.41500e-01, 2.47200e-02], + [ 1.64200e-01, 3.24600e-02, 4.25700e-02, 2.31100e-02], + [ 9.12200e-02, -2.07200e-02, -2.02800e-03, 5.16000e-03], + [ 3.16700e-02, -3.08300e-02, -1.38800e-02, -1.06800e-03], + [-1.69100e-02, -2.08300e-02, -1.07100e-02, -2.56400e-03]]) +# Reaction index: Chemkin #524; RMG #46829 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, [C-]#[O+]; O=C1[CH]C2CC12, C=[C]C=C; + +# Reaction 524 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.36500e+01, 1.41700e+00, -2.85800e-01, -9.03400e-02], + [ 2.50400e+01, 2.78600e-01, 1.10400e-01, 2.86900e-02], + [ 4.95800e-01, 3.24500e-02, 2.11200e-02, 4.99100e-03], + [ 1.65900e-01, 1.25900e-02, 8.73400e-03, 8.07600e-04], + [ 6.02600e-03, -1.11000e-02, -5.47100e-03, -6.89500e-04], + [-9.38500e-02, -1.40500e-02, -7.95400e-03, -2.03600e-03]]) +# Reaction index: Chemkin #525; RMG #46853 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, [C-]#[O+]; C=CC=C[C]=O, C=[C]C=C; + +# Reaction 525 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.69500e+01, 9.52900e-01, -4.46300e-01, -8.10400e-02], + [ 2.89600e+01, 5.86200e-01, 1.67800e-01, -2.03200e-02], + [-2.59900e-01, 8.01400e-02, 6.44400e-02, 2.27700e-02], + [-6.45900e-02, 1.49500e-02, 2.16300e-02, 1.51200e-02], + [-1.71800e-02, 4.13300e-03, 1.94600e-03, 2.92200e-03], + [-3.68800e-02, 6.21200e-03, 6.49300e-04, -1.21400e-03]]) +# Reaction index: Chemkin #526; RMG #46944 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, [C-]#[O+]; C=[C]C=CC=O, C=[C]C=C; + +# Reaction 526 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> [C-]#[O+] + C=[C]C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.01800e+01, 1.64600e+00, -1.37100e-01, -1.81600e-02], + [ 2.49600e+01, 1.28400e-01, 1.22900e-03, -2.82200e-02], + [-2.01500e-01, 7.00600e-02, 4.35100e-02, 8.21800e-03], + [-2.37000e-01, 4.91600e-02, 3.20600e-02, 1.40700e-02], + [-1.28600e-01, 2.25100e-02, 1.14000e-02, 4.72800e-03], + [-4.18300e-02, 1.07100e-03, -1.62400e-04, -3.54300e-04]]) +# Reaction index: Chemkin #527; RMG #47273 +# PDep reaction: PDepNetwork #1227 +# Flux pairs: [O], [CH]=C([O])C#C; C#CC#C, [CH]=C([O])C#C; + +# Reaction 527 +chebyshev_reaction('[O] + C#CC#C (+ M) <=> [CH]=C([O])C#C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.17800e+00, 1.92200e+00, -5.04000e-02, -2.46400e-02], + [ 1.10500e+00, 1.01100e-02, 9.80100e-03, 7.61300e-03], + [ 1.36500e-01, -2.28400e-02, -1.21100e-02, -3.58100e-03], + [ 6.80900e-02, -1.85800e-02, -1.03100e-02, -3.56000e-03], + [ 3.38600e-02, -1.00300e-02, -5.51500e-03, -1.87000e-03], + [ 1.87300e-02, -4.10600e-03, -2.24400e-03, -7.62600e-04]]) +# Reaction index: Chemkin #528; RMG #47324 +# PDep reaction: PDepNetwork #1103 +# Flux pairs: C#CC#C, C#C[C]=C; [OH], [O]; + +# Reaction 528 +chebyshev_reaction('[OH] + C#CC#C (+ M) <=> [O] + C#C[C]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43200e+01, -1.02600e-01, -6.78800e-02, -3.45300e-02], + [ 2.07000e+01, 2.72500e-02, 1.70000e-02, 7.67800e-03], + [-2.32000e-01, -6.47100e-03, -3.43000e-03, -9.48600e-04], + [-4.49200e-02, 1.18000e-02, 7.67900e-03, 3.78900e-03], + [ 4.18500e-02, 1.10600e-02, 7.10900e-03, 3.41500e-03], + [ 7.66900e-03, 7.37000e-03, 4.64100e-03, 2.14000e-03]]) +# Reaction index: Chemkin #529; RMG #44294 +# PDep reaction: PDepNetwork #1227 +# Flux pairs: [O], [CH]=C=C1[CH]O1; C#CC#C, [CH]=C=C1[CH]O1; + +# Reaction 529 +chebyshev_reaction('[O] + C#CC#C (+ M) <=> [CH]=C=C1[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.54700e+00, 1.92000e+00, -5.14500e-02, -2.49100e-02], + [ 1.04800e+00, 6.65800e-03, 8.11000e-03, 7.23500e-03], + [ 3.51300e-01, -2.54700e-02, -1.33600e-02, -3.81600e-03], + [ 1.21800e-01, -2.04000e-02, -1.11600e-02, -3.71400e-03], + [-4.71000e-03, -1.10800e-02, -6.00800e-03, -1.96100e-03], + [-2.63200e-02, -4.54200e-03, -2.44900e-03, -8.05000e-04]]) +# Reaction index: Chemkin #530; RMG #47385 +# PDep reaction: PDepNetwork #1433 +# Flux pairs: [CH]=C([O])C#C, [CH]=C=C1[CH]O1; + +# Reaction 530 +chebyshev_reaction('[CH]=C([O])C#C (+ M) <=> [CH]=C=C1[CH]O1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.92100e+00, 2.69100e+00, -1.22700e-01, 1.66000e-02], + [-6.39100e-01, 6.84900e-01, 2.29600e-02, -3.13500e-02], + [-1.75400e-01, 1.75200e-01, 6.52400e-02, -5.64400e-03], + [-1.48800e-01, -5.54100e-02, 4.22300e-02, 1.02500e-02], + [-8.68700e-02, -7.74100e-02, 8.86900e-03, 1.11200e-02], + [-2.56900e-02, -4.23000e-02, -3.49100e-03, 7.08400e-03]]) +# Reaction index: Chemkin #531; RMG #44285 +# PDep reaction: PDepNetwork #1227 +# Flux pairs: [O], C#CC=C=O; C#CC#C, C#CC=C=O; + +# Reaction 531 +chebyshev_reaction('[O] + C#CC#C (+ M) <=> C#CC=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.35100e+00, 1.88500e+00, -7.17900e-02, -3.30700e-02], + [ 4.94300e+00, -5.28500e-02, -2.64100e-02, -6.37600e-03], + [ 4.85600e-01, -6.44300e-02, -3.55200e-02, -1.21700e-02], + [-7.28800e-02, -3.49800e-02, -1.88900e-02, -6.13300e-03], + [-1.44700e-01, -4.55600e-03, -1.44700e-03, 4.67300e-04], + [-1.24300e-01, 1.42600e-02, 9.05700e-03, 4.17900e-03]]) +# Reaction index: Chemkin #532; RMG #47376 +# PDep reaction: PDepNetwork #1433 +# Flux pairs: [CH]=C([O])C#C, C#CC=C=O; + +# Reaction 532 +chebyshev_reaction('[CH]=C([O])C#C (+ M) <=> C#CC=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.36500e+00, 1.23600e+00, -2.24900e-01, 6.99300e-03], + [ 1.18900e+00, 8.34900e-01, 6.56500e-02, -3.71000e-02], + [-1.96300e-01, 1.96000e-01, 3.39800e-02, 1.63500e-02], + [-1.58000e-01, 5.81900e-04, -1.12400e-02, 1.67200e-02], + [-5.74000e-02, 6.30700e-03, -2.12200e-02, 3.37100e-03], + [-1.26100e-02, 2.12900e-02, -1.02600e-02, -2.56500e-03]]) +# Reaction index: Chemkin #533; RMG #47530 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; [CH]=O, C=O; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 533 +reaction('[CH]=O + [CH]=C[O] <=> C=O + [CH]=C=O', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #534; RMG #47533 +# Template reaction: H_Abstraction +# Flux pairs: [CH]=C=O, C=C=O; C=O, [CH]=O; +# Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 534 +reaction('C=O + [CH]=C=O <=> [CH]=O + C=C=O', [1.491317e+01, 3.535, 12.812]) +# Reaction index: Chemkin #535; RMG #47857 +# PDep reaction: PDepNetwork #216 +# Flux pairs: C1=CCC=C1, O=C1C=C[CH]C1; [O][O], [OH]; + +# Reaction 535 +chebyshev_reaction('[O][O] + C1=CCC=C1 (+ M) <=> [OH] + O=C1C=C[CH]C1 (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43400e+01, -6.64200e-05, -4.62300e-05, -2.56700e-05], + [ 1.89800e+01, -1.39300e-05, -9.69300e-06, -5.38200e-06], + [ 3.50300e-01, -6.12500e-06, -4.26300e-06, -2.36700e-06], + [ 1.10200e-01, -7.74600e-07, -5.39100e-07, -2.99300e-07], + [ 3.58900e-02, -6.93900e-09, -4.82200e-09, -2.67000e-09], + [ 1.19900e-02, 4.34000e-08, 3.02100e-08, 1.67700e-08]]) +# Reaction index: Chemkin #536; RMG #388 +# Library reaction: CurranPentane +# Flux pairs: [H], C#C; [C]#C, C#C; + +# Reaction 536 +falloff_reaction('[H] + [C]#C (+ M) <=> C#C (+ M)', + kf=[1.000000e+17, 0.0, 0.0], + kf0=[3.750000e+33, -4.8, 1.9], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.646, T3=132.0, T1=1320.0, T2=5570.0)) +# Reaction index: Chemkin #537; RMG #390 +# Library reaction: CurranPentane +# Flux pairs: [C]#C, [CH]=C=O; [OH], [H]; + +# Reaction 537 +reaction('[OH] + [C]#C <=> [H] + [CH]=C=O', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #538; RMG #391 +# Library reaction: CurranPentane +# Flux pairs: [C]#C, [CH]=O; [O][O], [C-]#[O+]; + +# Reaction 538 +reaction('[O][O] + [C]#C <=> [C-]#[O+] + [CH]=O', [5.000000e+13, 0.0, 1.5]) +# Reaction index: Chemkin #539; RMG #392 +# Library reaction: CurranPentane +# Flux pairs: [C]#C, C#C; [H][H], [H]; + +# Reaction 539 +reaction('[H][H] + [C]#C <=> [H] + C#C', [4.900000e+05, 2.5, 0.56]) +# Reaction index: Chemkin #540; RMG #397 +# Library reaction: CurranPentane +# Flux pairs: C#C, [C]#C; [OH], O; + +# Reaction 540 +reaction('[OH] + C#C <=> O + [C]#C', [2.632000e+06, 2.14, 17.06]) +# Reaction index: Chemkin #541; RMG #1235 +# Library reaction: CurranPentane +# Flux pairs: [C]#C, C#C[C]=C; C#C, C#C[C]=C; + +# Reaction 541 +falloff_reaction('[C]#C + C#C (+ M) <=> C#C[C]=C (+ M)', + kf=[8.300000e+10, 0.899, -0.363], + kf0=[1.240000e+31, -4.718, 1.871], + efficiencies='C=C:2.5 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0 C#C:2.5', + falloff=Troe(A=1.0, T3=100.0, T1=5610.0, T2=13400.0)) +# Reaction index: Chemkin #542; RMG #1239 +# Library reaction: CurranPentane +# Flux pairs: C#C, C#CC#C; [C]#C, [H]; + +# Reaction 542 +reaction('[C]#C + C#C <=> [H] + C#CC#C', [9.600000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #543; RMG #3161 +# Library reaction: FFCM1(-) +# Flux pairs: [C]#C, C#C; C=O, [CH]=O; + +# Reaction 543 +reaction('C=O + [C]#C <=> [CH]=O + C#C', [5.400000e+03, 2.81, 5.862]) +# Reaction index: Chemkin #544; RMG #3269 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C, C#C; [C]#C, C#C; + +# Reaction 544 +reaction('[C]#C + [CH]=C <=> C#C + C#C', [3.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #545; RMG #3284 +# Library reaction: NOx2018 +# Flux pairs: [C]#C, [C-]#[O+]; [O][O], [H]; [O][O], [C-]#[O+]; + +# Reaction 545 +reaction('[O][O] + [C]#C <=> [H] + [C-]#[O+] + [C-]#[O+]', [4.700000e+13, -0.16, 0.0]) +# Reaction index: Chemkin #546; RMG #4204 +# Library reaction: JetSurF2.0 +# Flux pairs: C#C, [C]#C; [O], [OH]; + +# Reaction 546 +reaction('[O] + C#C <=> [OH] + [C]#C', [4.600000e+19, -1.41, 28.95]) +# Reaction index: Chemkin #547; RMG #13679 +# PDep reaction: PDepNetwork #134 +# Flux pairs: C#CC=C, [C]#C; C#CC=C, [CH]=C; + +# Reaction 547 +chebyshev_reaction('C#CC=C (+ M) <=> [C]#C + [CH]=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.95100e+01, 1.90300e-01, -4.78900e-02, 6.63000e-03], + [ 4.20400e+01, 3.27900e-01, -7.27300e-02, 5.77300e-03], + [-3.36900e-01, 2.24900e-01, -3.55800e-02, -2.33800e-03], + [-1.72300e-01, 1.25400e-01, -7.46900e-03, -5.06900e-03], + [-8.95000e-02, 5.71100e-02, 4.79700e-03, -3.41900e-03], + [-4.43800e-02, 2.07500e-02, 6.31200e-03, -9.14100e-04]]) +# Reaction index: Chemkin #548; RMG #15511 +# Template reaction: H_Abstraction +# Flux pairs: [O][O], [O]O; C#C, [C]#C; +# Matched reaction 351 C2H2 + O2 <=> HO2_r12 + C2H in H_Abstraction/training +# This reaction matched rate rule [Ct/H/NonDeC;O2b] +# family: H_Abstraction +# Ea raised from 311.8 to 350.0 kJ/mol to match endothermicity of reaction. + +# Reaction 548 +reaction('[O][O] + C#C <=> [O]O + [C]#C', [2.420000e+13, 0.0, 83.644]) +# Reaction index: Chemkin #549; RMG #15573 +# Template reaction: CO_Disproportionation +# Flux pairs: [C]#C, C#C; [CH]=O, [C-]#[O+]; +# Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C + +# Reaction 549 +reaction('[CH]=O + [C]#C <=> [C-]#[O+] + C#C', [6.250870e+13, -0.0, 0.0]) +# Reaction index: Chemkin #550; RMG #15710 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [C]#C, C#C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + +# Reaction 550 +reaction('[C]#C + [CH]=CC=C <=> C#C + C#CC=C', [6.030000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #551; RMG #15711 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [C]#C, C#C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 551 +reaction('[C]#C + C=[C]C=C <=> C#C + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #552; RMG #15854 +# Template reaction: Disproportionation +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [C]#C, C#C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 552 +reaction('[C]#C + [CH]1C=CCC1 <=> C#C + C1=CCC=C1', [2.412000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #553; RMG #15872 +# Template reaction: H_Abstraction +# Flux pairs: C=CC, [CH2]C=C; [C]#C, C#C; +# Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 553 +reaction('[C]#C + C=CC <=> C#C + [CH2]C=C', [3.701199e+03, 2.824, 6.545]) +# Reaction index: Chemkin #554; RMG #18625 +# PDep reaction: PDepNetwork #291 +# Flux pairs: C#CC=C, [CH]=CC=C; C#C, [C]#C; + +# Reaction 554 +chebyshev_reaction('C#C + C#CC=C (+ M) <=> [C]#C + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.11000e+01, -1.20400e-02, -8.32300e-03, -4.56600e-03], + [ 3.24600e+01, 9.47800e-03, 6.52600e-03, 3.55900e-03], + [ 1.88100e-01, 2.90100e-04, 2.14200e-04, 1.30100e-04], + [ 4.84000e-02, 6.81100e-05, 4.76600e-05, 2.66900e-05], + [ 1.59700e-02, -8.89500e-06, -5.96600e-06, -3.10700e-06], + [ 6.72400e-03, -1.49500e-05, -1.03300e-05, -5.67200e-06]]) +# Reaction index: Chemkin #555; RMG #25739 +# Template reaction: Disproportionation +# Flux pairs: C[C]=O, C=C=O; [C]#C, C#C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 555 +reaction('[C]#C + C[C]=O <=> C#C + C=C=O', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #556; RMG #27086 +# PDep reaction: PDepNetwork #543 +# Flux pairs: C#CC=C, [CH2]C(=O)C=C; C=C=O, [C]#C; + +# Reaction 556 +chebyshev_reaction('C=C=O + C#CC=C (+ M) <=> [C]#C + [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.12200e+01, -5.93400e-06, -4.13000e-06, -2.29300e-06], + [ 3.07200e+01, 3.74400e-06, 2.60600e-06, 1.44700e-06], + [ 3.13200e-01, -5.12900e-08, -3.57000e-08, -1.98200e-08], + [ 6.66200e-02, 2.94800e-08, 2.05200e-08, 1.13900e-08], + [ 4.27000e-02, 9.84400e-09, 6.85200e-09, 3.80500e-09], + [-2.05500e-04, 1.91100e-09, 1.33000e-09, 7.38500e-10]]) +# Reaction index: Chemkin #557; RMG #38033 +# Template reaction: H_Abstraction +# Flux pairs: C#CC=C, C#C[C]=C; [C]#C, C#C; +# Estimated using average of templates [Cd_sec;Ct_rad/Ct] + [Cd/H/Ct;Y_rad] for rate rule [Cd/H/Ct;Ct_rad/Ct] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 557 +reaction('[C]#C + C#CC=C <=> C#C + C#C[C]=C', [9.366094e+05, 1.932, 4.78]) +# Reaction index: Chemkin #558; RMG #38664 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [C]#C, C#C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 558 +reaction('[C]#C + C#C[C]=C <=> C#C + C#CC#C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #559; RMG #38708 +# PDep reaction: PDepNetwork #1036 +# Flux pairs: C#CC#C, [C]#C; C#CC#C, [C]#C; + +# Reaction 559 +chebyshev_reaction('C#CC#C (+ M) <=> [C]#C + [C]#C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.02700e+01, 1.43000e+00, -2.56100e-01, -4.52300e-02], + [ 4.90900e+01, 3.19500e-01, 1.11700e-01, -7.56200e-03], + [-4.35700e-01, 9.72100e-02, 4.86800e-02, 1.02700e-02], + [-1.76800e-01, 2.46700e-02, 1.63900e-02, 7.26600e-03], + [-7.34600e-02, 2.90100e-03, 3.65400e-03, 3.00600e-03], + [-3.02500e-02, -1.58600e-03, -6.78500e-05, 7.57400e-04]]) +# Reaction index: Chemkin #560; RMG #42161 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; [C]#C, C#C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 560 +reaction('[C]#C + [CH]=C[O] <=> [CH]=C=O + C#C', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #561; RMG #42163 +# Template reaction: H_Abstraction +# Flux pairs: C=C=O, [CH]=C=O; [C]#C, C#C; +# Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 561 +reaction('[C]#C + C=C=O <=> [CH]=C=O + C#C', [4.549337e+06, 1.869, 3.24]) +# Reaction index: Chemkin #562; RMG #42237 +# PDep reaction: PDepNetwork #1106 +# Flux pairs: [CH]=C=O, [O]; [CH]=C=O, [C]#C; + +# Reaction 562 +chebyshev_reaction('[CH]=C=O (+ M) <=> [O] + [C]#C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.23100e+01, 1.98100e+00, -1.30300e-02, -7.09900e-03], + [ 4.69700e+01, 1.46900e-02, 1.00600e-02, 5.42700e-03], + [-1.04800e-01, 1.24600e-03, 8.86600e-04, 5.09700e-04], + [-4.68700e-02, 1.41000e-05, 1.48300e-05, 1.28200e-05], + [-2.07500e-02, -4.99100e-05, -3.40800e-05, -1.83200e-05], + [-9.00600e-03, -2.91500e-05, -2.02400e-05, -1.12000e-05]]) +# Reaction index: Chemkin #563; RMG #44590 +# Template reaction: H_Abstraction +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; [C]#C, C#C; +# Estimated using average of templates [C_pri;Ct_rad/Ct] + [C/H3/Cd;Y_rad] for rate rule [C/H3/Cd;Ct_rad/Ct] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 563 +reaction('[C]#C + CC1=CC=CO1 <=> C#C + C=C1C=C[CH]O1', [5.734957e+07, 1.461, 3.038]) +# Reaction index: Chemkin #564; RMG #47290 +# PDep reaction: PDepNetwork #1226 +# Flux pairs: C#CC#C, [CH]=C=O; [O], [C]#C; + +# Reaction 564 +chebyshev_reaction('[O] + C#CC#C (+ M) <=> [C]#C + [CH]=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.54900e+00, -6.25400e-02, -4.17900e-02, -2.16400e-02], + [ 5.00400e+00, 1.36100e-02, 9.48700e-03, 5.25100e-03], + [ 9.36000e-01, -1.79600e-02, -1.13400e-02, -5.26400e-03], + [ 3.56200e-01, -1.14000e-02, -7.21800e-03, -3.37700e-03], + [ 8.69100e-02, -2.11800e-03, -1.16100e-03, -3.74600e-04], + [-2.27400e-02, 2.10300e-03, 1.53500e-03, 9.08900e-04]]) +# Reaction index: Chemkin #565; RMG #47305 +# PDep reaction: PDepNetwork #1433 +# Flux pairs: [CH]=C([O])C#C, [C]#C; [CH]=C([O])C#C, [CH]=C=O; + +# Reaction 565 +chebyshev_reaction('[CH]=C([O])C#C (+ M) <=> [C]#C + [CH]=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.18900e+01, 1.95100e+00, -3.11600e-02, -1.46300e-02], + [ 1.82800e+01, -5.90600e-02, -3.54000e-02, -1.48300e-02], + [ 2.55100e-01, -4.14700e-02, -2.42700e-02, -9.62100e-03], + [ 1.93000e-01, -2.53600e-02, -1.44900e-02, -5.42500e-03], + [ 6.45400e-02, -8.98500e-03, -4.54500e-03, -1.14800e-03], + [-3.72900e-02, 3.01700e-03, 2.67100e-03, 1.89100e-03]]) +# Reaction index: Chemkin #566; RMG #47463 +# PDep reaction: PDepNetwork #1435 +# Flux pairs: C#CC=C=O, [C]#C; C#CC=C=O, [CH]=C=O; + +# Reaction 566 +chebyshev_reaction('C#CC=C=O (+ M) <=> [C]#C + [CH]=C=O (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.15600e+01, 1.97800e+00, -1.41500e-02, -6.90200e-03], + [ 4.29200e+01, -3.87500e-02, -2.50800e-02, -1.22400e-02], + [ 1.65500e-01, -2.56100e-02, -1.66000e-02, -8.13100e-03], + [-2.28900e-01, -8.87500e-03, -5.83500e-03, -2.93200e-03], + [-2.34000e-01, 6.02200e-03, 3.72400e-03, 1.65700e-03], + [-1.68100e-01, 1.48600e-02, 9.38000e-03, 4.35800e-03]]) +# Reaction index: Chemkin #567; RMG #48364 +# PDep reaction: PDepNetwork #1038 +# Flux pairs: C#CC#C, [CH]=C([O])C#C; [O][O], [O]; + +# Reaction 567 +chebyshev_reaction('[O][O] + C#CC#C (+ M) <=> [O] + [CH]=C([O])C#C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.18300e+01, -7.36600e-05, -5.12700e-05, -2.84700e-05], + [ 2.33200e+01, 1.27000e-05, 8.83800e-06, 4.90700e-06], + [ 2.52200e-01, 3.53200e-05, 2.45900e-05, 1.36500e-05], + [ 1.23200e-01, 4.78200e-06, 3.32900e-06, 1.84800e-06], + [ 5.77200e-02, -4.82500e-06, -3.35800e-06, -1.86400e-06], + [ 1.69400e-02, -1.16200e-06, -8.09100e-07, -4.49100e-07]]) +# Reaction index: Chemkin #568; RMG #231 +# Library reaction: CurranPentane +# Flux pairs: [H], CC; C[CH2], CC; + +# Reaction 568 +falloff_reaction('[H] + C[CH2] (+ M) <=> CC (+ M)', + kf=[5.210000e+17, -0.99, 1.58], + kf0=[1.990000e+41, -7.08, 6.685], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.842, T3=125.0, T1=2220.0, T2=6880.0)) +# Reaction index: Chemkin #569; RMG #232 +# Library reaction: CurranPentane +# Flux pairs: CC, C[CH2]; [H], [H][H]; + +# Reaction 569 +reaction('[H] + CC <=> [H][H] + C[CH2]', [1.150000e+08, 1.9, 7.53]) +# Reaction index: Chemkin #570; RMG #233 +# Library reaction: CurranPentane +# Flux pairs: CC, C[CH2]; [O], [OH]; + +# Reaction 570 +reaction('[O] + CC <=> [OH] + C[CH2]', [3.550000e+06, 2.4, 5.83]) +# Reaction index: Chemkin #571; RMG #234 +# Library reaction: CurranPentane +# Flux pairs: CC, C[CH2]; [OH], O; + +# Reaction 571 +reaction('[OH] + CC <=> O + C[CH2]', [1.480000e+07, 1.9, 0.95]) +# Reaction index: Chemkin #572; RMG #235 +# Library reaction: CurranPentane +# Flux pairs: CC, C[CH2]; [O][O], [O]O; + +# Reaction 572 +reaction('[O][O] + CC <=> [O]O + C[CH2]', [6.030000e+13, 0.0, 51.87]) +# Reaction index: Chemkin #573; RMG #247 +# Library reaction: CurranPentane +# Flux pairs: [CH3], C[CH2]; [CH3], [H]; + +# Reaction 573 +pdep_arrhenius('[CH3] + [CH3] <=> [H] + C[CH2]', + [(0.01, 'atm'), 4.740000e+12, 0.105, 10.664], + [(0.1, 'atm'), 2.570000e+13, -0.096, 11.406], + [(1.0, 'atm'), 3.100000e+14, -0.362, 13.373], + [(10.0, 'atm'), 2.150000e+10, 0.885, 13.533], + [(100.0, 'atm'), 1.032000e+02, 3.23, 11.236]) +# Reaction index: Chemkin #574; RMG #328 +# Library reaction: CurranPentane +# Flux pairs: C=C=O, C[CH2]; [CH3], [C-]#[O+]; + +# Reaction 574 +reaction('[CH3] + C=C=O <=> [C-]#[O+] + C[CH2]', [4.769000e+04, 2.312, 9.468]) +# Reaction index: Chemkin #575; RMG #670 +# Library reaction: CurranPentane +# Flux pairs: C=CC, C[CH2]; [O], [CH]=O; + +# Reaction 575 +reaction('[O] + C=CC <=> [CH]=O + C[CH2]', [7.450000e+06, 1.88, 0.183]) +# Reaction index: Chemkin #576; RMG #721 +# Library reaction: CurranPentane +# Flux pairs: C=CC, [CH2]C=C; C[CH2], CC; + +# Reaction 576 +reaction('C[CH2] + C=CC <=> CC + [CH2]C=C', [1.000000e+11, 0.0, 9.8]) +# Reaction index: Chemkin #577; RMG #3210 +# Library reaction: FFCM1(-) +# Flux pairs: C[CH2], C=O; [O], [CH3]; + +# Reaction 577 +reaction('[O] + C[CH2] <=> C=O + [CH3]', [4.420000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #578; RMG #3212 +# Library reaction: FFCM1(-) +# Flux pairs: C[CH2], CC; C=O, [CH]=O; + +# Reaction 578 +reaction('C=O + C[CH2] <=> [CH]=O + CC', [5.500000e+03, 2.81, 5.86]) +# Reaction index: Chemkin #579; RMG #3261 +# Library reaction: NOx2018 +# Flux pairs: C[CH2], CC; [CH]=O, [C-]#[O+]; + +# Reaction 579 +reaction('[CH]=O + C[CH2] <=> [C-]#[O+] + CC', [4.300000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #580; RMG #4219 +# Library reaction: JetSurF2.0 +# Flux pairs: C[CH2], C=O; [O]O, [OH]; [O]O, [CH3]; + +# Reaction 580 +reaction('[O]O + C[CH2] <=> [OH] + C=O + [CH3]', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #581; RMG #4220 +# Library reaction: JetSurF2.0 +# Flux pairs: C[CH2], [CH2]C=C; [CH]=C, [CH3]; + +# Reaction 581 +reaction('[CH]=C + C[CH2] <=> [CH3] + [CH2]C=C', [3.900000e+32, -5.22, 19.747]) +# Reaction index: Chemkin #582; RMG #25734 +# Template reaction: Disproportionation +# Flux pairs: C[CH2], CC; [CH]=C, C#C; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 582 +reaction('[CH]=C + C[CH2] <=> C#C + CC', [2.106380e+13, -0.251, 0.0]) +# Reaction index: Chemkin #583; RMG #25749 +# Template reaction: Disproportionation +# Flux pairs: C[C]=O, C=C=O; C[CH2], CC; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 583 +reaction('C[C]=O + C[CH2] <=> C=C=O + CC', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #584; RMG #33977 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; C[CH2], CC; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + +# Reaction 584 +reaction('C[CH2] + [CH]=CC=C <=> CC + C#CC=C', [6.311090e+12, -0.199, 0.0]) +# Reaction index: Chemkin #585; RMG #33978 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; C[CH2], CC; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 585 +reaction('C[CH2] + C=[C]C=C <=> CC + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #586; RMG #33979 +# Template reaction: Disproportionation +# Flux pairs: C[CH2], CC; [CH]1C=CCC1, C1=CCC=C1; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 586 +reaction('C[CH2] + [CH]1C=CCC1 <=> CC + C1=CCC=C1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #587; RMG #38042 +# Template reaction: H_Abstraction +# Flux pairs: C#C[C]=C, C#CC=C; CC, C[CH2]; +# Matched reaction 886 C4H3 + C2H6 <=> C4H4 + C2H5 in H_Abstraction/training +# This reaction matched rate rule [C/H3/Cs\H3;Cd_rad/Ct] +# family: H_Abstraction + +# Reaction 587 +reaction('CC + C#C[C]=C <=> C[CH2] + C#CC=C', [4.602000e-03, 4.34, 8.3]) +# Reaction index: Chemkin #588; RMG #38667 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; C[CH2], CC; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 588 +reaction('C[CH2] + C#C[C]=C <=> CC + C#CC#C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #589; RMG #42169 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; C[CH2], CC; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 589 +reaction('[CH]=C[O] + C[CH2] <=> [CH]=C=O + CC', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #590; RMG #42170 +# Template reaction: H_Abstraction +# Flux pairs: [CH]=C=O, C=C=O; CC, C[CH2]; +# From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H +# Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 6.0 +# family: H_Abstraction + +# Reaction 590 +reaction('[CH]=C=O + CC <=> C=C=O + C[CH2]', [9.900000e-02, 4.34, 17.0]) +# Reaction index: Chemkin #591; RMG #44604 +# Template reaction: H_Abstraction +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; C[CH2], CC; +# Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cs\H3] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 591 +reaction('C[CH2] + CC1=CC=CO1 <=> CC + C=C1C=C[CH]O1', [8.700000e-04, 4.34, 5.0]) +# Reaction index: Chemkin #592; RMG #48501 +# Template reaction: H_Abstraction +# Flux pairs: CC, C[CH2]; [C]#C, C#C; +# Matched reaction 323 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training +# This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] +# family: H_Abstraction + +# Reaction 592 +reaction('[C]#C + CC <=> C#C + C[CH2]', [3.612000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #593; RMG #86 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C=C, [CH]=O; [O], [CH3]; + +# Reaction 593 +reaction('[O] + C=C <=> [CH]=O + [CH3]', [5.878095e+17, -1.717, 2.893]) +# Reaction index: Chemkin #594; RMG #87 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C=C, C[C]=O; [O], [H]; + +# Reaction 594 +reaction('[O] + C=C <=> [H] + C[C]=O', [8.658438e+12, -0.484, 1.958]) +# Reaction index: Chemkin #595; RMG #89 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C=C, [CH]=C; [O], [OH]; + +# Reaction 595 +reaction('[O] + C=C <=> [OH] + [CH]=C', [1.000000e+07, 0.0, 0.0]) +# Reaction index: Chemkin #596; RMG #91 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C=C, C=C=O; [O], [H][H]; + +# Reaction 596 +reaction('[O] + C=C <=> [H][H] + C=C=O', [1.124019e+17, -1.831, 3.18]) +# Reaction index: Chemkin #597; RMG #93 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C=C, C#C; [O], O; + +# Reaction 597 +reaction('[O] + C=C <=> O + C#C', [1.000000e+07, 0.0, 0.0]) +# Reaction index: Chemkin #598; RMG #242 +# Library reaction: CurranPentane +# Flux pairs: [H], C[CH2]; C=C, C[CH2]; + +# Reaction 598 +falloff_reaction('[H] + C=C (+ M) <=> C[CH2] (+ M)', + kf=[9.569000e+08, 1.463, 1.355], + kf0=[1.419000e+39, -6.642, 5.769], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=-0.569, T3=299.0, T1=-9150.0, T2=152.0)) +# Reaction index: Chemkin #599; RMG #245 +# Library reaction: CurranPentane +# Flux pairs: C=C, C[CH2]; C=C, [CH]=C; + +# Reaction 599 +reaction('C=C + C=C <=> [CH]=C + C[CH2]', [4.820000e+14, 0.0, 71.53]) +# Reaction index: Chemkin #600; RMG #248 +# Library reaction: CurranPentane +# Flux pairs: C[CH2], C=C; [H], [H][H]; + +# Reaction 600 +reaction('[H] + C[CH2] <=> [H][H] + C=C', [2.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #601; RMG #263 +# Library reaction: CurranPentane +# Flux pairs: C[CH2], C=C; [O][O], [O]O; + +# Reaction 601 +pdep_arrhenius('[O][O] + C[CH2] <=> [O]O + C=C', + [(0.04, 'atm'), 2.094000e+09, 0.49, -0.391], + [(1.0, 'atm'), 1.843000e+07, 1.13, -0.721], + [(10.0, 'atm'), 7.561000e+14, -1.01, 4.749]) +# Reaction index: Chemkin #602; RMG #264 +# Library reaction: CurranPentane +# Flux pairs: C[CH2], C=C; [O][O], [O]O; + +# Reaction 602 +reaction('[O][O] + C[CH2] <=> [O]O + C=C', [6.609000e+00, 3.51, 14.16]) +# Reaction index: Chemkin #603; RMG #338 +# Library reaction: CurranPentane +# Flux pairs: [H], C=C; [CH]=C, C=C; + +# Reaction 603 +falloff_reaction('[H] + [CH]=C (+ M) <=> C=C (+ M)', + kf=[6.080000e+12, 0.27, 0.28], + kf0=[1.400000e+30, -3.86, 3.32], + efficiencies='Ar:0.7 CC:3.0 [C-]#[O+]:1.5 [H][H]:2.0 O:6.0', + falloff=Troe(A=0.782, T3=208.0, T1=2660.0, T2=6100.0)) +# Reaction index: Chemkin #604; RMG #340 +# Library reaction: CurranPentane +# Flux pairs: C=C, [CH]=C; [H], [H][H]; + +# Reaction 604 +reaction('[H] + C=C <=> [H][H] + [CH]=C', [5.070000e+07, 1.93, 12.95]) +# Reaction index: Chemkin #605; RMG #341 +# Library reaction: CurranPentane +# Flux pairs: C=C, [CH]=C; [OH], O; + +# Reaction 605 +reaction('[OH] + C=C <=> O + [CH]=C', [2.230000e+04, 2.745, 2.216]) +# Reaction index: Chemkin #606; RMG #342 +# Library reaction: CurranPentane +# Flux pairs: C=C, C=O; [OH], [CH3]; + +# Reaction 606 +pdep_arrhenius('[OH] + C=C <=> C=O + [CH3]', + [(0.01, 'atm'), 5.350000e+00, 2.92, -1.733], + [(0.025, 'atm'), 3.190000e+01, 2.71, -1.172], + [(0.1, 'atm'), 5.550000e+02, 2.36, -0.181], + [(1.0, 'atm'), 1.780000e+05, 1.68, 2.06], + [(10.0, 'atm'), 2.370000e+09, 0.56, 6.007], + [(100.0, 'atm'), 2.760000e+13, -0.5, 11.455]) +# Reaction index: Chemkin #607; RMG #356 +# Library reaction: CurranPentane +# Flux pairs: C=C, [CH]=C; [O][O], [O]O; + +# Reaction 607 +reaction('[O][O] + C=C <=> [O]O + [CH]=C', [4.220000e+13, 0.0, 57.623]) +# Reaction index: Chemkin #608; RMG #387 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C=C; [CH]=C, C#C; + +# Reaction 608 +reaction('[CH]=C + [CH]=C <=> C#C + C=C', [9.600000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #609; RMG #689 +# Library reaction: CurranPentane + +# Reaction 609 +pdep_arrhenius('[H] + C=CC <=> [CH3] + C=C', + [(0.0013, 'atm'), 1.540000e+09, 1.35, 2.542], + [(0.04, 'atm'), 7.880000e+10, 0.87, 3.6], + [(1.0, 'atm'), 2.670000e+12, 0.47, 5.431], + [(10.0, 'atm'), 9.250000e+22, -2.6, 12.898], + [(100.0, 'atm'), 1.320000e+23, -2.42, 16.5], + options='duplicate') +# Reaction index: Chemkin #610; RMG #689 +# Library reaction: CurranPentane + +# Reaction 610 +pdep_arrhenius('[H] + C=CC <=> [CH3] + C=C', + [(10.0, 'atm'), 1.240000e+05, 2.52, 3.679], + [(100.0, 'atm'), 2.510000e+03, 2.91, 3.981], + options='duplicate') +# Reaction index: Chemkin #611; RMG #714 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C, C=C; C=O, [CH]=O; + +# Reaction 611 +pdep_arrhenius('C=O + [CH]=C <=> [CH]=O + C=C', + [(0.001, 'atm'), 1.110000e+07, 1.09, 1.807], + [(0.01, 'atm'), 2.470000e+07, 0.993, 1.995], + [(0.1, 'atm'), 2.470000e+08, 0.704, 2.596], + [(1.0, 'atm'), 1.420000e+10, 0.209, 3.934], + [(10.0, 'atm'), 3.450000e+13, -0.726, 6.944], + [(100.0, 'atm'), 3.310000e+14, -0.866, 10.966], + [(1000.0, 'atm'), 1.650000e+01, 3.17, 9.4]) +# Reaction index: Chemkin #612; RMG #827 +# Library reaction: CurranPentane +# Flux pairs: [CH2]C=C, C=CC; C[CH2], C=C; + +# Reaction 612 +reaction('C[CH2] + [CH2]C=C <=> C=C + C=CC', [4.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #613; RMG #3211 +# Library reaction: FFCM1(-) +# Flux pairs: C[CH2], C=C; [O], [OH]; + +# Reaction 613 +reaction('[O] + C[CH2] <=> [OH] + C=C', [2.940000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #614; RMG #3259 +# Library reaction: NOx2018 +# Flux pairs: C[CH2], C=C; [OH], O; + +# Reaction 614 +pdep_arrhenius('[OH] + C[CH2] <=> O + C=C', + [(0.001, 'atm'), 1.300000e+19, -1.96, 0.273], + [(0.01, 'atm'), 1.200000e+19, -1.953, 0.239], + [(0.1, 'atm'), 4.100000e+19, -2.101, 0.625], + [(1.0, 'atm'), 7.900000e+22, -2.989, 3.863], + [(10.0, 'atm'), 2.800000e+24, -3.329, 7.749], + [(100.0, 'atm'), 4.700000e+18, -1.581, 7.999]) +# Reaction index: Chemkin #615; RMG #3263 +# Library reaction: NOx2018 +# Flux pairs: C[CH2], CC; C[CH2], C=C; + +# Reaction 615 +reaction('C[CH2] + C[CH2] <=> C=C + CC', [1.500000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #616; RMG #3264 +# Library reaction: NOx2018 +# Flux pairs: C=C, [C-]#[O+]; [O], [H]; [O], [CH3]; + +# Reaction 616 +reaction('[O] + C=C <=> [H] + [C-]#[O+] + [CH3]', [3.500000e+27, -4.19, 22.819]) +# Reaction index: Chemkin #617; RMG #3266 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C, C=C; C=O, [H]; C=O, [C-]#[O+]; + +# Reaction 617 +pdep_arrhenius('C=O + [CH]=C <=> [H] + [C-]#[O+] + C=C', + [(0.001, 'atm'), 2.300000e+16, -1.269, 20.617], + [(0.01, 'atm'), 5.200000e+16, -1.366, 20.805], + [(0.1, 'atm'), 1.500000e+18, -1.769, 22.524], + [(1.0, 'atm'), 8.500000e+19, -2.264, 23.862], + [(10.0, 'atm'), 4.400000e+23, -3.278, 27.795], + [(100.0, 'atm'), 4.200000e+24, -3.418, 31.817], + [(1000.0, 'atm'), 2.100000e+11, 0.618, 30.251]) +# Reaction index: Chemkin #618; RMG #3267 +# Library reaction: NOx2018 +# Flux pairs: [CH]=C, C=C; [CH]=O, [C-]#[O+]; + +# Reaction 618 +reaction('[CH]=O + [CH]=C <=> [C-]#[O+] + C=C', [9.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #619; RMG #4202 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]=C=O, C=C; [CH3], [C-]#[O+]; + +# Reaction 619 +reaction('[CH3] + [CH]=C=O <=> [C-]#[O+] + C=C', [5.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #620; RMG #4212 +# Library reaction: JetSurF2.0 +# Flux pairs: C=C, C[CH2]; [CH]=O, [C-]#[O+]; + +# Reaction 620 +reaction('[CH]=O + C=C <=> [C-]#[O+] + C[CH2]', [1.000000e+07, 2.0, 8.0]) +# Reaction index: Chemkin #621; RMG #4217 +# Library reaction: JetSurF2.0 +# Flux pairs: C=C, C#CC=C; [C]#C, [H]; + +# Reaction 621 +reaction('[C]#C + C=C <=> [H] + C#CC=C', [1.200000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #622; RMG #4383 +# Library reaction: JetSurF2.0 +# Flux pairs: [CH]1C=CC1, C=C; [H], C#C; + +# Reaction 622 +reaction('[H] + [CH]1C=CC1 <=> C#C + C=C', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #623; RMG #48534 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[C](C)O1, C=C; C[CH2], CC1=CC=C(C)O1; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 623 +reaction('C[CH2] + C=C1C=C[C](C)O1 <=> C=C + CC1=CC=C(C)O1', [9.358110e+13, -0.389, 0.0]) +# Reaction index: Chemkin #624; RMG #48547 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C=C; C[CH2], C#CC=C; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 624 +reaction('C[CH2] + C#C[C]=C <=> C=C + C#CC=C', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #625; RMG #48552 +# Template reaction: Disproportionation +# Flux pairs: [CH]=CC=C, C#CC=C; [CH]=C, C=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + +# Reaction 625 +reaction('[CH]=C + [CH]=CC=C <=> C=C + C#CC=C', [1.210000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #626; RMG #48553 +# Template reaction: Disproportionation +# Flux pairs: C=[C]C=C, C#CC=C; [CH]=C, C=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 626 +reaction('[CH]=C + C=[C]C=C <=> C=C + C#CC=C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #627; RMG #48560 +# Template reaction: Disproportionation +# Flux pairs: C=C1C=C[CH]O1, C=C; C[CH2], CC1=CC=CO1; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 627 +reaction('C[CH2] + C=C1C=C[CH]O1 <=> C=C + CC1=CC=CO1', [9.358110e+13, -0.389, 0.164]) +# Reaction index: Chemkin #628; RMG #48577 +# Template reaction: Disproportionation +# Flux pairs: [CH]1C=CCC1, C1=CCC=C1; [CH]=C, C=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 628 +reaction('[CH]=C + [CH]1C=CCC1 <=> C=C + C1=CCC=C1', [2.700000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #629; RMG #48586 +# Template reaction: H_Abstraction +# Flux pairs: C=CC, [CH2]C=C; [CH]=C, C=C; +# Matched reaction 1012 C2H3 + C3H6 <=> C2H4 + C3H5 in H_Abstraction/training +# This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2] +# family: H_Abstraction + +# Reaction 629 +reaction('[CH]=C + C=CC <=> C=C + [CH2]C=C', [6.660000e-03, 4.34, 0.1]) +# Reaction index: Chemkin #630; RMG #48590 +# Template reaction: H_Abstraction +# Flux pairs: C=C, [CH]=C; [C]#C, C#C; +# Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 630 +reaction('[C]#C + C=C <=> C#C + [CH]=C', [9.965781e+12, 0.0, 13.045]) +# Reaction index: Chemkin #631; RMG #48592 +# Template reaction: Disproportionation +# Flux pairs: [C]#C, C=C; C[CH2], C#C; +# Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training +# This reaction matched rate rule [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS] +# family: Disproportionation + +# Reaction 631 +reaction('[C]#C + C[CH2] <=> C#C + C=C', [1.083000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #632; RMG #48597 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C=O, C=C; C[CH2], C=C=O; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 632 +reaction('[CH]=C=O + C[CH2] <=> C=C=O + C=C', [4.560000e+14, -0.7, 0.0]) +# Reaction index: Chemkin #633; RMG #48599 +# Template reaction: Disproportionation +# Flux pairs: C[C]=O, C=C=O; [CH]=C, C=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 633 +reaction('[CH]=C + C[C]=O <=> C=C=O + C=C', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #634; RMG #48604 +# Template reaction: Disproportionation +# Flux pairs: [CH]=O, C=C; C[CH2], C=O; +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 634 +reaction('[CH]=O + C[CH2] <=> C=O + C=C', [8.670000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #635; RMG #48617 +# Template reaction: Disproportionation +# Flux pairs: C#C[C]=C, C#CC#C; [CH]=C, C=C; +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 635 +reaction('[CH]=C + C#C[C]=C <=> C=C + C#CC#C', [4.396080e+08, 1.422, 0.0]) +# Reaction index: Chemkin #636; RMG #48621 +# Template reaction: Disproportionation +# Flux pairs: [CH]=C[O], [CH]=C=O; [CH]=C, C=C; +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 636 +reaction('[CH]=C[O] + [CH]=C <=> [CH]=C=O + C=C', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #637; RMG #48622 +# Template reaction: H_Abstraction +# Flux pairs: C=C=O, [CH]=C=O; [CH]=C, C=C; +# From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad +# Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 637 +reaction('C=C=O + [CH]=C <=> [CH]=C=O + C=C', [8.340000e-02, 4.34, 1.0]) +# Reaction index: Chemkin #638; RMG #48640 +# Template reaction: H_Abstraction +# Flux pairs: CC1=CC=CO1, C=C1C=C[CH]O1; [CH]=C, C=C; +# Estimated using an average for rate rule [C/H3/Cd;Cd_Cd\H2_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 638 +reaction('[CH]=C + CC1=CC=CO1 <=> C=C + C=C1C=C[CH]O1', [6.660000e-03, 4.34, 0.1]) +# Reaction index: Chemkin #639; RMG #48939 +# PDep reaction: PDepNetwork #1547 +# Flux pairs: C=C, [CH]=CC=C; C#C, [H]; + +# Reaction 639 +chebyshev_reaction('C#C + C=C (+ M) <=> [H] + [CH]=CC=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.88900e+01, -1.90500e-02, -1.31200e-02, -7.16100e-03], + [ 2.39700e+01, 1.20100e-02, 8.21700e-03, 4.43200e-03], + [ 3.10900e-01, 5.47900e-04, 3.99900e-04, 2.38900e-04], + [ 7.07300e-02, 3.94900e-04, 2.73200e-04, 1.50100e-04], + [ 7.49600e-03, 2.10000e-04, 1.45700e-04, 8.05500e-05], + [-4.29000e-03, 1.08700e-04, 7.55400e-05, 4.18000e-05]]) +# Reaction index: Chemkin #640; RMG #49441 +# PDep reaction: PDepNetwork #1548 +# Flux pairs: C=C=O, [CH2]C(=O)C=C; C=C, [H]; + +# Reaction 640 +chebyshev_reaction('C=C=O + C=C (+ M) <=> [H] + [CH2]C(=O)C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.80300e+01, -5.22400e-06, -3.63600e-06, -2.01900e-06], + [ 2.11100e+01, 3.25000e-06, 2.26200e-06, 1.25600e-06], + [ 3.52800e-01, -3.12700e-08, -2.17700e-08, -1.20800e-08], + [ 1.02900e-01, 2.76300e-08, 1.92300e-08, 1.06800e-08], + [ 3.01300e-02, 8.24900e-09, 5.74200e-09, 3.18800e-09], + [ 8.91800e-03, 1.93800e-09, 1.34900e-09, 7.49100e-10]]) +# Reaction index: Chemkin #641; RMG #49818 +# Template reaction: H_Abstraction +# Flux pairs: C#C[C]=C, C#CC=C; C=C, [CH]=C; +# Matched reaction 1604 C4H3 + C2H4 <=> C4H4 + C2H3 in H_Abstraction/training +# This reaction matched rate rule [Cd/H2/NonDeC;Cd_rad/Ct] +# family: H_Abstraction + +# Reaction 641 +reaction('C=C + C#C[C]=C <=> [CH]=C + C#CC=C', [4.000000e-03, 4.34, 11.1]) +# Reaction index: Chemkin #642; RMG #50162 +# PDep reaction: PDepNetwork #1552 +# Flux pairs: C=C=O, [CH]=C=O; C=C, C[CH2]; + +# Reaction 642 +chebyshev_reaction('C=C=O + C=C (+ M) <=> [CH]=C=O + C[CH2] (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.77100e+01, -1.44800e+00, -1.03300e-01, 8.52900e-03], + [ 2.27300e+01, 8.08900e-01, -9.09600e-02, -1.74400e-02], + [-2.80700e-02, 3.66800e-01, 2.00900e-02, -2.48800e-02], + [-1.36400e-01, 7.68600e-02, 4.49800e-02, -7.75500e-03], + [-7.93900e-02, -2.53400e-02, 2.20500e-02, 4.83600e-03], + [-2.25900e-02, -2.90900e-02, 3.78100e-04, 5.16800e-03]]) +# Reaction index: Chemkin #643; RMG #404 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=O, [CH]=C=C; C#C, [C-]#[O+]; + +# Reaction 643 +reaction('[CH]=C=O + C#C <=> [C-]#[O+] + [CH]=C=C', [1.000000e+11, 0.0, 3.0]) +# Reaction index: Chemkin #644; RMG #617 +# Library reaction: CurranPentane +# Flux pairs: C#CC#C, [CH]=C=C; [OH], [C-]#[O+]; + +# Reaction 644 +reaction('[OH] + C#CC#C <=> [C-]#[O+] + [CH]=C=C', [2.580000e+19, -2.44, 3.034]) +# Reaction index: Chemkin #645; RMG #621 +# Library reaction: CurranPentane +# Flux pairs: C#CC=C, [CH]=C=C; [OH], C=O; + +# Reaction 645 +reaction('[OH] + C#CC=C <=> C=O + [CH]=C=C', [5.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #646; RMG #877 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, [C]#C; [O], C=O; + +# Reaction 646 +reaction('[O] + [CH]=C=C <=> C=O + [C]#C', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #647; RMG #878 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, [CH]=C; [O]O, [OH]; [O]O, [C-]#[O+]; + +# Reaction 647 +reaction('[O]O + [CH]=C=C => [OH] + [C-]#[O+] + [CH]=C', [8.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #648; RMG #881 +# Library reaction: CurranPentane +# Flux pairs: C[CH2], [CH]=C=C; [C]#C, [CH3]; + +# Reaction 648 +reaction('[C]#C + C[CH2] <=> [CH3] + [CH]=C=C', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #649; RMG #927 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, C#C; [OH], C=O; + +# Reaction 649 +reaction('[OH] + [CH]=C=C <=> C=O + C#C', [2.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #650; RMG #928 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, [CH]=C; [OH], [CH]=O; + +# Reaction 650 +reaction('[OH] + [CH]=C=C <=> [CH]=O + [CH]=C', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #651; RMG #929 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, C=C; [OH], [C-]#[O+]; + +# Reaction 651 +reaction('[OH] + [CH]=C=C <=> [C-]#[O+] + C=C', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #652; RMG #930 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, C=C=O; [O][O], [CH]=O; + +# Reaction 652 +reaction('[O][O] + [CH]=C=C <=> [CH]=O + C=C=O', [1.700000e+05, 1.7, 1.5]) +# Reaction index: Chemkin #653; RMG #1165 +# Library reaction: CurranPentane +# Flux pairs: C=[C]C=C, [CH]=C=C; [H], [CH3]; + +# Reaction 653 +reaction('[H] + C=[C]C=C <=> [CH3] + [CH]=C=C', [2.000000e+13, 0.0, 2.0]) +# Reaction index: Chemkin #654; RMG #1223 +# Library reaction: CurranPentane +# Flux pairs: C#CC=C, [CH]=C=C; [O], [CH]=O; + +# Reaction 654 +reaction('[O] + C#CC=C <=> [CH]=O + [CH]=C=C', [6.000000e+08, 1.45, -0.86]) +# Reaction index: Chemkin #655; RMG #1224 +# Library reaction: CurranPentane +# Flux pairs: [CH]=C=C, C#CC=C; [CH]=C=O, [C-]#[O+]; + +# Reaction 655 +reaction('[CH]=C=O + [CH]=C=C <=> [C-]#[O+] + C#CC=C', [2.500000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #656; RMG #4203 +# Library reaction: JetSurF2.0 +# Flux pairs: [C]#C, [CH]=C=C; [CH3], [H]; + +# Reaction 656 +reaction('[CH3] + [C]#C <=> [H] + [CH]=C=C', [2.410000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #657; RMG #46543 +# PDep reaction: PDepNetwork #1228 +# Flux pairs: C=C1C=C[CH]O1, [CH]=C[O]; C=C1C=C[CH]O1, [CH]=C=C; + +# Reaction 657 +chebyshev_reaction('C=C1C=C[CH]O1 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.95700e+01, 1.34900e+00, -2.60600e-01, -4.69800e-02], + [ 3.29100e+01, 2.08400e-01, 1.94500e-02, -1.96800e-02], + [-9.67200e-02, 1.67100e-02, 2.12100e-02, 1.93900e-03], + [ 7.81900e-02, -4.48400e-03, 8.95400e-03, 8.28200e-03], + [ 1.02200e-01, -1.90100e-03, -1.73500e-03, 9.93200e-04], + [ 6.06100e-02, 3.12400e-04, -2.95500e-03, -2.64400e-03]]) +# Reaction index: Chemkin #658; RMG #46744 +# PDep reaction: PDepNetwork #62 +# Flux pairs: O=C1C=C[CH]C1, [CH]=C[O]; O=C1C=C[CH]C1, [CH]=C=C; + +# Reaction 658 +chebyshev_reaction('O=C1C=C[CH]C1 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.08800e+01, 1.42900e+00, -2.81200e-01, -8.92700e-02], + [ 3.34200e+01, 2.64900e-01, 1.07400e-01, 2.98200e-02], + [-3.66200e-01, 2.66900e-02, 1.92200e-02, 5.49800e-03], + [-5.75700e-02, 7.27800e-03, 6.88000e-03, 1.23700e-03], + [ 3.09600e-02, -1.68400e-02, -7.68300e-03, -7.39200e-04], + [ 9.06900e-03, -1.99500e-02, -1.03100e-02, -2.28700e-03]]) +# Reaction index: Chemkin #659; RMG #46768 +# PDep reaction: PDepNetwork #84 +# Flux pairs: [O]C1=CCC=C1, [CH]=C[O]; [O]C1=CCC=C1, [CH]=C=C; + +# Reaction 659 +chebyshev_reaction('[O]C1=CCC=C1 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.09500e+01, 1.41200e+00, -2.89700e-01, -9.14300e-02], + [ 3.30100e+01, 2.36200e-01, 9.31200e-02, 2.58800e-02], + [ 3.78000e-01, 1.40900e-02, 1.22200e-02, 2.88200e-03], + [ 2.01500e-01, 1.03300e-02, 7.15000e-03, 1.98900e-04], + [ 1.24900e-02, -7.68400e-03, -4.09600e-03, -6.60900e-04], + [-9.16100e-02, -1.33400e-02, -7.27300e-03, -1.71700e-03]]) +# Reaction index: Chemkin #660; RMG #46792 +# PDep reaction: PDepNetwork #85 +# Flux pairs: O=C1C2[CH]CC12, [CH]=C[O]; O=C1C2[CH]CC12, [CH]=C=C; + +# Reaction 660 +chebyshev_reaction('O=C1C2[CH]CC12 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.26100e+01, 1.40100e+00, -2.93900e-01, -9.20800e-02], + [ 3.49000e+01, 2.37700e-01, 9.32900e-02, 2.58700e-02], + [ 1.36800e-01, 2.35600e-02, 1.60700e-02, 3.46500e-03], + [-5.45100e-03, 1.33900e-02, 8.61600e-03, 3.29600e-04], + [-1.29400e-02, -1.06100e-02, -5.16800e-03, -7.70400e-04], + [-4.62300e-02, -1.61500e-02, -8.47200e-03, -1.81600e-03]]) +# Reaction index: Chemkin #661; RMG #46816 +# PDep reaction: PDepNetwork #92 +# Flux pairs: OC1=CC=C[CH]1, [CH]=C[O]; OC1=CC=C[CH]1, [CH]=C=C; + +# Reaction 661 +chebyshev_reaction('OC1=CC=C[CH]1 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.10900e+01, 9.22300e-01, -5.09500e-01, -1.30100e-01], + [ 3.30000e+01, 6.39800e-01, 2.43200e-01, 2.61900e-02], + [ 3.71400e-02, 4.14400e-02, 4.57300e-02, 2.33900e-02], + [ 7.00700e-02, -1.81700e-02, -8.15000e-04, 5.35200e-03], + [ 2.83000e-02, -3.01400e-02, -1.36600e-02, -1.12600e-03], + [-1.71000e-02, -2.06700e-02, -1.07500e-02, -2.64700e-03]]) +# Reaction index: Chemkin #662; RMG #46840 +# PDep reaction: PDepNetwork #96 +# Flux pairs: O=C1[CH]C2CC12, [CH]=C[O]; O=C1[CH]C2CC12, [CH]=C=C; + +# Reaction 662 +chebyshev_reaction('O=C1[CH]C2CC12 (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.06400e+01, 1.42600e+00, -2.82900e-01, -8.99900e-02], + [ 2.45700e+01, 2.75200e-01, 1.10500e-01, 2.93300e-02], + [ 3.62700e-01, 3.85500e-02, 2.35500e-02, 5.42700e-03], + [ 1.45800e-01, 1.46400e-02, 9.68900e-03, 1.04900e-03], + [ 4.78200e-03, -1.07900e-02, -5.33700e-03, -7.10000e-04], + [-9.29700e-02, -1.41500e-02, -7.99200e-03, -2.05100e-03]]) +# Reaction index: Chemkin #663; RMG #46864 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C=CC=C[C]=O, [CH]=C[O]; C=CC=C[C]=O, [CH]=C=C; + +# Reaction 663 +chebyshev_reaction('C=CC=C[C]=O (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.39300e+01, 9.63100e-01, -4.44000e-01, -8.14500e-02], + [ 2.84800e+01, 5.81800e-01, 1.69600e-01, -1.86000e-02], + [-3.91500e-01, 8.73400e-02, 6.63600e-02, 2.27300e-02], + [-8.70300e-02, 1.64200e-02, 2.22700e-02, 1.51600e-02], + [-2.11600e-02, 3.59600e-03, 1.73400e-03, 2.85900e-03], + [-3.75800e-02, 5.51200e-03, 3.29400e-04, -1.25800e-03]]) +# Reaction index: Chemkin #664; RMG #46954 +# PDep reaction: PDepNetwork #1432 +# Flux pairs: C=[C]C=CC=O, [CH]=C[O]; C=[C]C=CC=O, [CH]=C=C; + +# Reaction 664 +chebyshev_reaction('C=[C]C=CC=O (+ M) <=> [CH]=C[O] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.84600e+01, 1.65000e+00, -1.36000e-01, -1.77200e-02], + [ 2.44700e+01, 1.28400e-01, 2.25700e-03, -2.83000e-02], + [-3.36500e-01, 7.24200e-02, 4.43900e-02, 8.69800e-03], + [-2.58900e-01, 4.97600e-02, 3.23600e-02, 1.41100e-02], + [-1.32000e-01, 2.21400e-02, 1.13000e-02, 4.73000e-03], + [-4.23000e-02, 4.94200e-04, -4.11100e-04, -3.68000e-04]]) +# Reaction index: Chemkin #665; RMG #50185 +# PDep reaction: PDepNetwork #1493 +# Flux pairs: C#CC=C=O, [CH]=C=C; [H], [C-]#[O+]; + +# Reaction 665 +chebyshev_reaction('[H] + C#CC=C=O (+ M) <=> [C-]#[O+] + [CH]=C=C (+ M)', + Tmin=300.0, Tmax=2000.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.25300e+01, -7.27500e-08, -5.06400e-08, -2.81200e-08], + [ 1.30100e+00, -3.30800e-08, -2.30200e-08, -1.27800e-08], + [ 1.18700e-01, -1.94800e-08, -1.35600e-08, -7.53000e-09], + [ 3.03200e-02, 4.38800e-09, 3.05500e-09, 1.69600e-09], + [ 6.81100e-03, 1.19900e-08, 8.34900e-09, 4.63600e-09], + [ 3.32400e-04, 1.03300e-08, 7.19300e-09, 3.99400e-09]]) diff --git a/Flux diagram/cte_replace_labels_to_smiles v2.ipynb b/Flux diagram/cte_replace_labels_to_smiles v2.ipynb new file mode 100755 index 0000000..a13924d --- /dev/null +++ b/Flux diagram/cte_replace_labels_to_smiles v2.ipynb @@ -0,0 +1,495 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "6da20cd7", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Running Cantera version: 2.6.0\n", + "the terminal traceback: CompletedProcess(args=['/home/nelly/anaconda3/envs/rmg_env/bin/python', '/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/background_script.py', '/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/species_dictionary.txt'], returncode=0, stdout=b'the images path: /home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/images\\n', stderr=b'')\n" + ] + } + ], + "source": [ + "import subprocess\n", + "import os\n", + "import yaml\n", + "from yaml.loader import FullLoader\n", + "import cantera as ct\n", + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "import time\n", + "from pdf2image import convert_from_path #(should be installed in cte env)\n", + "print('Running Cantera version: ' + ct.__version__)\n", + "\n", + "######### Edit the 3 paths below ##############\n", + "species_dict_path = '/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/species_dictionary.txt'\n", + "output_path='/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/output.yml'\n", + "cantera_annottated_path='/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/chem_annotated.cti'\n", + "###############################################\n", + "\n", + "flux_diagram_folder_path=os.path.abspath(_)\n", + "\n", + "home = os.getenv(\"HOME\") or os.path.expanduser(\"~\")\n", + "rmg_pypath = os.path.join(home, 'anaconda3', 'envs', 'rmg_env', 'bin', 'python')\n", + "if not os.path.isfile(rmg_pypath):\n", + " raise Error('Could not find RMG-env')\n", + "\n", + "######### Edit the path below ##############\n", + "command = [rmg_pypath, '/home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/background_script.py', species_dict_path]\n", + "############################################\n", + "\n", + "completed_process = subprocess.run(command, shell=False, capture_output=True)\n", + "\n", + "print(\"the terminal traceback: \",completed_process)\n", + "\n", + "\n", + "############### Edit the Shock Tube initial parameter ################\n", + "reactorTemperature = 1310 # Kelvin\n", + "reactorPressure = 3.92*101325.0 # Pascals\n", + "#Edit the Species labels by their SMILES except of Ar+Ne elements\n", + "# Define the fuel, oxidizer and set the stoichiometry:\n", + "gas_X = {'CC1=CC=C(C)O1': 0.01, '[O][O]': 0.075, 'Ar': 0.915}\n", + "######################################################################" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "14440e06", + "metadata": {}, + "outputs": [], + "source": [ + "with open(output_path, 'r') as f:\n", + " species_output_dict = yaml.load(stream=f, Loader=yaml.FullLoader)\n", + "\n", + "for label in species_output_dict.keys():\n", + " if label!='Ne' and label!='Ar': # to avoid brackets in the Ne and Ar elements in cti file\n", + " search_text = label\n", + " replace_text = species_output_dict[label] #smiles\n", + " with open(cantera_annottated_path, 'r') as file:\n", + " data = file.read()\n", + " data = data.replace(search_text, replace_text)\n", + "\n", + " with open(cantera_annottated_path, 'w') as file:\n", + " file.write(data)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "4955313a", + "metadata": {}, + "outputs": [], + "source": [ + "def convert_pdf_2_png(smiles,pdf_path):\n", + " \"\"\"\n", + " Cairo2D in RMG supports PDF (higher resolution than svg/png) \n", + " BUT, Graphiz DOT in Cantera doesnt support PDF\n", + " SO, converting PDF image to png image results in better resolution than original png\n", + " \"\"\"\n", + " pdf = convert_from_path(pdf_path, 300) #creates list\n", + " pdf[0].save(f'{smiles}.png') #dpi=300\n", + "\n", + "\n", + "def pdf_smiles_2_png(species_output_dict,flux_diagram_folder_path):\n", + " \"\"\"\n", + " This func goes over the pdf images in images folder, and converts each pdf image to png image\n", + " \"\"\"\n", + " os.chdir(flux_diagram_folder_path+'/images')\n", + " for smiles in species_output_dict.values():\n", + " if smiles != \"[Ne]\" and smiles != \"[Ar]\": #avoiding parenthesis for elements\n", + " convert_pdf_2_png(smiles,f'{smiles}.pdf')\n", + " if smiles == \"[Ne]\":\n", + " convert_pdf_2_png('Ne','Ne.pdf')\n", + " if smiles == \"[Ar]\":\n", + " convert_pdf_2_png('Ar','Ar.pdf')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "a8fa32c5", + "metadata": {}, + "outputs": [], + "source": [ + "# Define the ignition delay time (IDT). This function computes the ignition\n", + "# delay from the occurrence of the peak concentration for the specified species.\n", + "def ignitionDelay(states, species):\n", + " i_ign = states(species).Y.argmax()\n", + " return states.t[i_ign]\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "0a89dc96", + "metadata": {}, + "outputs": [], + "source": [ + "def shock_tube_simulation(estimatedIgnitionDelayTime,cantera_annottated_path,T,P,X):\n", + " # Define the reactor temperature and pressure: Surjean 2013 Shock Tube first experiment out of 8\n", + " reactorTemperature = T # Kelvin\n", + " reactorPressure = P # Pascals\n", + "\n", + " # Load the real gas mechanism:\n", + " gas = ct.Solution(cantera_annottated_path)\n", + " # Set the state of the gas object:\n", + " gas.TP = reactorTemperature, reactorPressure\n", + "\n", + " ##########Edit the Species labels by their SMILES except of Ar+Ne elements ##\n", + " # Define the fuel, oxidizer and set the stoichiometry:\n", + " #gas.X = {'CC1=CC=C(C)O1': 0.01, '[O][O]': 0.075, 'Ar': 0.915}\n", + " gas.X=X\n", + " #############################################################################\n", + "\n", + " # Create a reactor object and add it to a reactor network\n", + " # In this example, this will be the only reactor in the network\n", + " r = ct.Reactor(contents=gas)\n", + " reactorNetwork = ct.ReactorNet([r])\n", + " timeHistory = ct.SolutionArray(gas, extra=['t'])\n", + " # Tic\n", + " t0 = time.time()\n", + "\n", + " t = 0\n", + "\n", + " counter = 1\n", + " while t < estimatedIgnitionDelayTime:\n", + " t = reactorNetwork.step()\n", + " if counter % 20 == 0:\n", + " # We will save only every 20th value. Otherwise, this takes too long\n", + " # Note that the species concentrations are mass fractions\n", + " timeHistory.append(r.thermo.state, t=t)\n", + " counter += 1\n", + "\n", + " # Toc\n", + " t1 = time.time()\n", + " time_computed=t1-t0\n", + " return timeHistory,gas\n", + "\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "3d9e7f15", + "metadata": {}, + "outputs": [], + "source": [ + "def create_dot_and_png_files_in_t_dir(flux_diagram_folder_path,t,tau,gas):\n", + " \"\"\"\n", + " This func creates a new folder to each t time interval. Inside that folder, 3 files are created:\n", + " dot, modified_dot, and png file (the flux diagram itself)\n", + " It's importatnt to note that the fluc diagram follows C element --> can be changed\n", + " \"\"\"\n", + " time=str(np.format_float_scientific(tau*t, unique=False, precision=4))#scientific notation\n", + " \n", + " # Define the element to follow in the reaction path diagram:\n", + " element = 'C'\n", + "\n", + " if t==1:\n", + " t_path=flux_diagram_folder_path+\"/tau\"\n", + " else:\n", + " t_string=str(t)\n", + " t_path=flux_diagram_folder_path+'/'+t_string+'tau'\n", + "\n", + " os.mkdir(t_path)\n", + " print(\"t_path is: \",t_path, \" t is: \",t)\n", + " os.chdir(t_path)\n", + " \n", + " # Initiate the reaction path diagram:\n", + " diagram = ct.ReactionPathDiagram(gas, element)\n", + " diagram.font='CMU Serif Roman'\n", + " diagram.threshold=1e-3\n", + " diagram.dot_options='node[fontsize=10,shape=\"box\"]'\n", + " diagram.title = 'Reaction path diagram following {0} in t = '.format(element) + time + ' sec'\n", + "\n", + " print(\"starting creating files at: \",os.getcwd())\n", + " dot_file = 'ReactionPathDiagram.dot'\n", + " modified_dot_file = 'ReactionPathDiagramModified.dot'\n", + " img_file = 'ReactionPathDiagram.png'\n", + " \n", + " # Write the dot-file first, then create the image from the dot-file with customizable parameters:\n", + " diagram.write_dot(dot_file)\n", + " return t_path\n", + "\n", + "def insert_smiles_image_path_into_dot_file(smiles,content,t_flux_diagram_folder_path,flux_diagram_folder_path): \n", + " \"\"\"\n", + " This func gets a smiles label and the modified dot file content.\n", + " Each variable in content list is a line from the modified dot file content\n", + " It updates the content with the path to the smiles png image and returns it\n", + " \"\"\"\n", + " os.chdir(t_flux_diagram_folder_path)\n", + "\n", + " for i,line in enumerate(content):\n", + " if '\"'+smiles+'\"' in line: #smiles format of: '\"C#C\"' \n", + " index=line.find('label=\"') #one char index before label\n", + " new_line=line[:index]+'label=\"\"'+f' , image=\"{flux_diagram_folder_path}/images/{smiles}.png\"];\\n'\n", + " content[i]=new_line \n", + " return content\n", + "\n", + "def smiles_images_to_dot(species_output_dict,t_flux_diagram_folder_path,flux_diagram_folder_path):\n", + " \"\"\"\n", + " This func reads the original dot file. All lines are in content variable (list).\n", + " It goes over all the smiles and each smiles sends it to be modified and updated with the png image path in\n", + " insert_smiles_image_path_into_dot_file func\n", + " \"\"\"\n", + " os.chdir(t_flux_diagram_folder_path)\n", + "\n", + " infile = open(\"ReactionPathDiagram.dot\", \"r\")\n", + " infile_lines=infile.readlines()\n", + " infile.close()\n", + " content=infile_lines #list of lines in ReactionPathDiagram.dot\n", + " \n", + " for smiles in species_output_dict.values():\n", + " content=insert_smiles_image_path_into_dot_file(smiles,content,t_flux_diagram_folder_path,flux_diagram_folder_path) #update the content for each smiles\n", + "\n", + " os.chdir(t_flux_diagram_folder_path) \n", + " with open(r'ReactionPathDiagramModified.dot', 'w') as outfile:\n", + " outfile.writelines(content)\n", + "\n", + "def dot_png_command(t_flux_diagram_folder_path):\n", + " \"\"\"\n", + " The last command requires dot to be in your system path variables, or your system\n", + " will not undersand the command \"dot\".\n", + " The command -Tpng defines the filetype and needs to fit your filename defined above,\n", + " or else you will get errors opening the file later.\n", + " The command -Gdpi sets the resolution of the generated image in dpi.\n", + " \"\"\"\n", + " os.chdir(t_flux_diagram_folder_path)\n", + " modified_dot_file = 'ReactionPathDiagramModified.dot'\n", + " img_file = 'ReactionPathDiagram.png'\n", + " os.system('dot {0} -Tpng -o{1} -Gdpi=300'.format(modified_dot_file, img_file))" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "3c899bfe", + "metadata": {}, + "outputs": [], + "source": [ + "def shock_tube_idt_find_tau(cantera_annottated_path,T,P,X):\n", + " \"\"\"\n", + " This func finds tau in shock tube reactor. If you do not get an ignition within this time,\n", + " increase estimatedIgnitionDelayTime.\n", + " Let's start by finding the IDT in the first run\n", + " \"\"\"\n", + " estimatedIgnitionDelayTime = 0.005\n", + " timeHistory=shock_tube_simulation(estimatedIgnitionDelayTime,cantera_annottated_path,T,P,X)[0]\n", + " # We will use the 'OH' species to compute the ignition delay\n", + " tau = ignitionDelay(timeHistory, '[OH]')\n", + " print(\"The tau is: \", tau)\n", + "\n", + " ### Plot the result\n", + " plt.rcParams['xtick.labelsize'] = 12\n", + " plt.rcParams['ytick.labelsize'] = 12\n", + " plt.rcParams['figure.autolayout'] = True\n", + " plt.rcParams['axes.labelsize'] = 14\n", + " plt.rcParams['font.family'] = 'serif'\n", + "\n", + " #Figure illustrating the definition of ignition delay time (IDT).\n", + " plt.figure()\n", + " plt.plot(timeHistory.t, timeHistory('[OH]').Y, '-o', color='b', markersize=4)\n", + " plt.xlabel('Time (s)')\n", + " plt.ylabel(r'[OH] mass fraction, $\\mathdefault{Y_{OH}}$')\n", + " ax = plt.gca()\n", + " plt.savefig(os.path.dirname(cantera_annottated_path)+'/idt_plot.png',dpi=300)\n", + " plt.show()\n", + " return tau\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "86bfffb9", + "metadata": {}, + "outputs": [], + "source": [ + "def shock_tube_time_intervals(species_output_dict,flux_diagram_folder_path,cantera_annottated_path,T,P,X):\n", + " \"\"\"\n", + " This func creates 11 intervals of time: [0.5*tau, 0.6*tau,...,tau, 1.1*tau,...1.5*tau]\n", + " Each time is sent to shock_tube_simulation func to simulate the system at that time.\n", + " After that, for each time, flux diagram is created\n", + " \"\"\"\n", + " tau=shock_tube_idt_find_tau(cantera_annottated_path,T,P,X)\n", + " time_interval_array=np.arange(0.5, 1.6, 0.1).tolist()\n", + " time_interval_array=np.round(time_interval_array, 1).tolist()\n", + " for t in time_interval_array:\n", + " gas=shock_tube_simulation(t*tau,cantera_annottated_path,T,P,X)[1]\n", + " #send it to the dot graphs, give t for the name of the folder and give tau for comuting,give gas\n", + " t_path=create_dot_and_png_files_in_t_dir(flux_diagram_folder_path,t,tau,gas)\n", + " smiles_images_to_dot(species_output_dict,t_path,flux_diagram_folder_path)\n", + " dot_png_command(t_path)\n", + " \n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "6aeeb2eb", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/tmp/ipykernel_151169/1827723813.py:7: DeprecationWarning: XML_Node::build: \n", + "The CTI and XML input file formats are deprecated and will be removed in\n", + "Cantera 3.0. Use 'cti2yaml.py' or 'ctml2yaml.py' to convert CTI or XML input\n", + "files to the YAML format. See https://cantera.org/tutorials/legacy2yaml.html\n", + "for more information.\n", + " gas = ct.Solution(cantera_annottated_path)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "The tau is: 0.0007525598809565267\n" + ] + }, + { + "data": { + "image/png": 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", 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1.4\n", + "starting creating files at: /home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/1.4tau\n", + "t_path is: /home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/1.5tau t is: 1.5\n", + "starting creating files at: /home/nelly/OneDrive/Linux backup/scripts/Cantera/Flux diagram/1.5tau\n" + ] + } + ], + "source": [ + "pdf_smiles_2_png(species_output_dict,flux_diagram_folder_path)\n", + "shock_tube_time_intervals(species_output_dict,flux_diagram_folder_path,cantera_annottated_path,reactorTemperature,reactorPressure,gas_X)\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "ct-env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.8" + }, + "vscode": { + "interpreter": { + "hash": "00350b05f4811a50194f4f92045344bda2ad7e7b0f9227f15f50b48183847613" + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/Flux diagram/species_dictionary.txt b/Flux diagram/species_dictionary.txt new file mode 100755 index 0000000..9aaeb5d --- /dev/null +++ b/Flux diagram/species_dictionary.txt @@ -0,0 +1,843 @@ +Ar +1 Ar u0 p4 c0 + +Ne +1 Ne u0 p4 c0 + +DMF(1) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +O2(2) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +S(1230) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u1 p0 c0 {3,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +S(1238) +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +S(1232) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +S(1242) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {3,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 C u0 p0 c0 {2,S} {5,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} + +S(1265) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +S(1259) +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u1 p0 c0 {6,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +S(1276) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +S(1378) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +S(1278) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +S(1384) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +S(1542) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +S(1407) +multiplicity 3 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u1 p0 c0 {5,S} {14,S} {15,S} +7 C u1 p0 c0 {1,D} {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CH3(23) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C5H5O(781) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +S(1777) +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} + +S(1819) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u1 p0 c0 {3,S} {4,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} + +C5H5O(324) +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {5,S} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {4,S} {5,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CO(32) +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +S(1820) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u1 p0 c0 {3,S} {6,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H5(782) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C5H5O(335) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {1,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H5(115) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(1952) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(1950) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +VA(13) +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +H(3) +multiplicity 2 +1 H u1 p0 c0 + +O(6) +multiplicity 3 +1 O u2 p2 c0 + +S(2376) +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H7(312) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7(338) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +S(1229) +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H6(119) +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C3H5(103) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +hcch(20) +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +S(2446) +multiplicity 2 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +S(1248) +multiplicity 3 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {1,S} {3,D} {12,S} +6 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C2H6(51) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +OH(5) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O(7) +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +S(1240) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +S(4561) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {11,S} {12,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +S(4619) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +S(4611) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +CH2CO(30) +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C4H5(116) +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +S(4651) +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +S(5057) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u1 p0 c0 {3,S} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +S(2441) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u1 p0 c0 {4,D} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CH3CO(25) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2O(29) +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H2(4) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HCO(24) +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C3H6(104) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +HO2(8) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CHCHO(70) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C4H3(17) +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +hcccch(19) +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +HCCO(65) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +C2H3(27) +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +S(1295) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {2,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +S(1941) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +S(10821) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,T} +4 C u1 p0 c0 {2,D} {6,S} +5 C u0 p0 c0 {3,T} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +S(11908) +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u1 p0 c0 {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +S(11900) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {1,D} {2,D} +5 C u0 p0 c0 {3,T} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +C2H(72) +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H5(52) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4(22) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H3(74) +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + From 092f2774330d00d708142d3bf8e2e2c18e69e132 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 31 Jan 2023 16:11:50 +0200 Subject: [PATCH 2/5] Added Readme file --- Flux diagram/Insructions.md | 24 ++++++++++++++++++++++++ Flux diagram/ReactionPathDiagram.png | Bin 0 -> 1172374 bytes Flux diagram/idt_plot.png | Bin 0 -> 104138 bytes 3 files changed, 24 insertions(+) create mode 100755 Flux diagram/Insructions.md create mode 100755 Flux diagram/ReactionPathDiagram.png create mode 100755 Flux diagram/idt_plot.png diff --git a/Flux diagram/Insructions.md b/Flux diagram/Insructions.md new file mode 100755 index 0000000..130dd09 --- /dev/null +++ b/Flux diagram/Insructions.md @@ -0,0 +1,24 @@ +# Flux diagram +This script simulates your Shock Tube system through different time intervals and creates a flux diagrams with species images. + +- Clone this script to a new folder: `Flux diagram`

+- In the Cantera environment in terminal, install `conda install -c conda-forge pdf2image`

+- Copy from your RMG run the Cantera ooutput `chem_annotated.cti` and paste in the folder, (the given file is for running a test, so you can just rename it).

+- Same with the species dictionary `species_dictionary.txt`, (the given file is for running a test, so you can just rename it).

+- In the first code block change the 4 paths to your files location.

+- Change the initial operating conditions of your Shock Tube system.

+- Put attention to your system's elements. Cantera lables them as one thing and Smiles as another thing, you should consider that in the code itself.

+For instance, Argon's label in `cti` file is `Ar`, but in Smiles its label is `[Ar]`. For elements, you should consider Cantera's notation. Two cases are considered in the script: `Ar` and `Ne`.

+- Run the script `cte_replace_labels_to_smiles v2.ipynb` under Cantera environmemt. + +## What to expect for? +Ignition delay time plot in the folder:
+![Idt](idt_plot.png)

+ +11 folder for 11 different times intervals.
+0.5tau, 0.6tau...tau, 1.1tau,...1.5tau
+In each folder you will find a `png` file which contains the flux diagram specified in theat time.
+For example:
+![rxn_diagram_tau](ReactionPathDiagram.png)

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zrE%n715T$Zn=-MsZ`l%0-%BJo5+`5YXk(*4N{Bv{X3`qXsZd-J>=Nrzmu#*}w*XIi z3c(TM)?b}6iQv8j28wyx18r>N_Mcwf6c!b|WTft?vVVWVxiJ_G?gTaFyS_#4 z@IB<61HnV$&>+fTN#yECYt!R|he4b848n4(3#Yj`1butFSkbLX;C1%Y5yjJYBQ`cR zd!%PSn5G#!k}q}Y& Date: Tue, 31 Jan 2023 16:19:01 +0200 Subject: [PATCH 3/5] Rename Insructions.md to README.md --- Flux diagram/{Insructions.md => README.md} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename Flux diagram/{Insructions.md => README.md} (100%) diff --git a/Flux diagram/Insructions.md b/Flux diagram/README.md similarity index 100% rename from Flux diagram/Insructions.md rename to Flux diagram/README.md From e5e5df03dd75a950ee63b29d24de850be8037da0 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 31 Jan 2023 16:44:09 +0200 Subject: [PATCH 4/5] Fixed grammar in README.md 2 --- Flux diagram/README.md | 22 ++++++++++------------ 1 file changed, 10 insertions(+), 12 deletions(-) diff --git a/Flux diagram/README.md b/Flux diagram/README.md index 130dd09..4f1859c 100755 --- a/Flux diagram/README.md +++ b/Flux diagram/README.md @@ -1,24 +1,22 @@ # Flux diagram -This script simulates your Shock Tube system through different time intervals and creates a flux diagrams with species images. +This script simulates your Shock Tube system through different time intervals and creates flux diagrams with species molecule images. -- Clone this script to a new folder: `Flux diagram`

    +- Clone these scripts to a new folder: `Flux diagram`

    - In the Cantera environment in terminal, install `conda install -c conda-forge pdf2image`

    -- Copy from your RMG run the Cantera ooutput `chem_annotated.cti` and paste in the folder, (the given file is for running a test, so you can just rename it).

    +- Copy from your RMG run the Cantera output `chem_annotated.cti` and paste it in the folder, (the given file is for running a test, so you can just rename it).

    - Same with the species dictionary `species_dictionary.txt`, (the given file is for running a test, so you can just rename it).

    -- In the first code block change the 4 paths to your files location.

    -- Change the initial operating conditions of your Shock Tube system.

    +- In the first code block in `cte_replace_labels_to_smiles v2.ipynb` change the 4 paths to your files' location.

    +- Change the initial operating conditions of your Shock Tube system in the first code block in `cte_replace_labels_to_smiles v2.ipynb`.

    - Put attention to your system's elements. Cantera lables them as one thing and Smiles as another thing, you should consider that in the code itself.

    For instance, Argon's label in `cti` file is `Ar`, but in Smiles its label is `[Ar]`. For elements, you should consider Cantera's notation. Two cases are considered in the script: `Ar` and `Ne`.

    - Run the script `cte_replace_labels_to_smiles v2.ipynb` under Cantera environmemt. ## What to expect for? -Ignition delay time plot in the folder:
    +Ignition delay time plot in the folder:

    ![Idt](idt_plot.png)

    -11 folder for 11 different times intervals.
    +11 folder for 11 different times intervals: 0.5tau, 0.6tau...tau, 1.1tau,...1.5tau
    -In each folder you will find a `png` file which contains the flux diagram specified in theat time.
    -For example:
    -![rxn_diagram_tau](ReactionPathDiagram.png)

    - - +In each folder you will find a `png` file which contains the flux diagram specified in theat time.

    +For example:

    +![rxn_diagram_tau](ReactionPathDiagram.png)

    \ No newline at end of file From 258b7d88c4b23a7a6cf1bcdd5f9b4b0d4aab49e7 Mon Sep 17 00:00:00 2001 From: NellyMitnik <89458314+NellyMitnik@users.noreply.github.com> Date: Wed, 1 Feb 2023 10:56:59 +0200 Subject: [PATCH 5/5] Update README.md small change in README file --- Flux diagram/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Flux diagram/README.md b/Flux diagram/README.md index 4f1859c..21a8069 100755 --- a/Flux diagram/README.md +++ b/Flux diagram/README.md @@ -11,7 +11,7 @@ This script simulates your Shock Tube system through different time intervals an For instance, Argon's label in `cti` file is `Ar`, but in Smiles its label is `[Ar]`. For elements, you should consider Cantera's notation. Two cases are considered in the script: `Ar` and `Ne`.

    - Run the script `cte_replace_labels_to_smiles v2.ipynb` under Cantera environmemt. -## What to expect for? +## Output:
    Ignition delay time plot in the folder:

    ![Idt](idt_plot.png)

    @@ -19,4 +19,4 @@ Ignition delay time plot in the folder:

    0.5tau, 0.6tau...tau, 1.1tau,...1.5tau
    In each folder you will find a `png` file which contains the flux diagram specified in theat time.

    For example:

    -![rxn_diagram_tau](ReactionPathDiagram.png)

    \ No newline at end of file +![rxn_diagram_tau](ReactionPathDiagram.png)

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