Solution.from_preset: Add representative industrial wastewaters

pyproject.toml

@@ -173,5 +173,5 @@ enable_error_code = ["ignore-without-code", "redundant-expr", "truthy-bool"]
 warn_unreachable = true
 
 [tool.codespell]
-ignore-words-list = "nd,formate"
+ignore-words-list = "nd,formate,Te,CaCl,CaF,ore"
 skip = "tests/test_files/*,src/pyEQL/database/*"

src/pyEQL/presets/CRL.yaml

@@ -0,0 +1,48 @@
+'@module': pyEQL.solution
+'@class': Solution
+'@version': 1.3.2.post1.dev89+g8391a3291
+solutes:
+  H2O(aq): 55.3413111912251 mol
+  SO4[-2]: 0.009220856917295671 mol
+  Ca[+2]: 0.006960782687449731 mol
+  Na[+1]: 0.005183475903677818 mol
+  CaSO4(aq): 0.0028509593049244344 mol
+  S[-0.4]: 0.002477489838420184 mol
+  Cl[-1]: 0.0014641031681440298 mol
+  Mg[+2]: 0.0004707222070196803 mol
+  MgSO4(aq): 0.0002772887455494403 mol
+  NaSO4[-1]: 0.00014395937212476883 mol
+  CaCl[+1]: 1.4284744940900072e-06 mol
+  NaCl(aq): 8.974445353885081e-07 mol
+  OH[-1]: 2.9527954359390394e-07 mol
+  MgCl[+1]: 2.7992935523443197e-07 mol
+  H[+1]: 4.6014818801884146e-08 mol
+  HSO4[-1]: 2.039655311612738e-08 mol
+  CaOH[+1]: 2.0047027917244404e-08 mol
+  S[-0.5]: 4.865912258597322e-09 mol
+  CaCl2(aq): 1.6551340636119484e-09 mol
+  NaOH(aq): 1.787354486638654e-10 mol
+  HCl(aq): 1.0628097180537505e-11 mol
+  S[-0.66666667]: 5.803036838665294e-15 mol
+  H2SO4(aq): 6.292080271726805e-19 mol
+  S[-1]: 4.1013951448760074e-21 mol
+  HS[-1]: 4.896889323704642e-22 mol
+  H2S(aq): 1.6274931189691769e-22 mol
+  O2(aq): 4.013005212419128e-23 mol
+  MgOH[+1]: 5.001949770207303e-24 mol
+  S[-2]: 2.5293688318055235e-27 mol
+  HClO(aq): 8.672257566993257e-30 mol
+  ClO[-1]: 7.151835269280389e-30 mol
+  H2(aq): 1.2323010949715256e-35 mol
+  ClO2[-1]: 0.0 mol
+  ClO3[-1]: 0.0 mol
+  ClO4[-1]: 0.0 mol
+  HClO2(aq): 0.0 mol
+volume: 1.0002597882473172 l
+temperature: 298.15 K
+pressure: 1 atm
+pH: 7.337215093757507
+pE: 8.5
+charge_balance: '-1.8314168635873267e-06'
+solvent: H2O(aq)
+engine: native

src/pyEQL/presets/FGD.yaml

@@ -0,0 +1,113 @@
+'@module': pyEQL.solution
+'@class': Solution
+'@version': 1.3.2.post1.dev89+g8391a3291
+solutes:
+  H2O(aq): 55.29741634072326 mol
+  Cl[-1]: 0.14772348516542522 mol
+  Ca[+2]: 0.04897506934289011 mol
+  Mg[+2]: 0.019051405304940577 mol
+  Na[+1]: 0.014492943178337388 mol
+  S[-0.4]: 0.004576601764670722 mol
+  SO4[-2]: 0.0036107533639176633 mol
+  CaSO4(aq): 0.002191253510394717 mol
+  SiO2(aq): 0.0021764781255748703 mol
+  MgSO4(aq): 0.0016867119208753185 mol
+  Br[-1]: 0.0013761504051678522 mol
+  Fe[+2]: 0.0012733341119609838 mol
+  K[+1]: 0.001026240501876756 mol
+  MgCl[+1]: 0.0007849683548646429 mol
+  NH4[+1]: 0.0006448029218551746 mol
+  CaCl[+1]: 0.0005061382170066347 mol
+  F[-1]: 0.00033656312486873277 mol
+  AlF3(aq): 0.0003197960701963 mol
+  NaCl(aq): 0.00018708275225706137 mol
+  AlF2[+1]: 0.00014871019063854507 mol
+  NaSO4[-1]: 8.577231282630246e-05 mol
+  Al13(H6O7)4[+7]: 6.623092510521194e-05 mol
+  FeSO4(aq): 5.653210169990271e-05 mol
+  MgF[+1]: 5.643597635040424e-05 mol
+  HCO3[-1]: 4.773208548985723e-05 mol
+  CaCl2(aq): 4.3724056291167904e-05 mol
+  FeCl[+1]: 4.13662818574569e-05 mol
+  CaF[+1]: 2.8231056078268464e-05 mol
+  AlF4[-1]: 2.664018251002948e-05 mol
+  CO2(aq): 2.1340009940438784e-05 mol
+  FeHCO3[+1]: 1.0013113829406683e-05 mol
+  CaHCO3[+1]: 9.508598135029378e-06 mol
+  KSO4[-1]: 7.135038167005352e-06 mol
+  AlF[+2]: 4.2614583195594745e-06 mol
+  MgHCO3[+1]: 3.923919947106836e-06 mol
+  FeF[+1]: 3.02530157448494e-06 mol
+  KCl(aq): 2.4339548757550877e-06 mol
+  AlO2[-1]: 1.3086292949045965e-06 mol
+  SiHO3[-1]: 1.2156703979454827e-06 mol
+  NH3(aq): 8.821843459084498e-07 mol
+  AlHO2(aq): 7.777979790656058e-07 mol
+  FeOH[+1]: 6.157649538980501e-07 mol
+  NaHCO3(aq): 5.116025932710619e-07 mol
+  NaBr(aq): 4.634216831234731e-07 mol
+  NaSiHO3(aq): 4.2918559750957265e-07 mol
+  H[+1]: 3.5001483573248245e-07 mol
+  NaF(aq): 2.6479382804231e-07 mol
+  Al(OH)2[+1]: 2.112645448989313e-07 mol
+  CaCO3(aq): 2.0871175715620875e-07 mol
+  FeCO3(aq): 1.2157678218725967e-07 mol
+  HF(aq): 1.0326388374091275e-07 mol
+  AlOH[+2]: 7.039443714500741e-08 mol
+  OH[-1]: 4.7813802977281717e-08 mol
+  MgCO3(aq): 4.011009162539112e-08 mol
+  HSO4[-1]: 3.5631334499712034e-08 mol
+  CO3[-2]: 2.0268141028771987e-08 mol
+  FeCl2(aq): 1.6303163590855746e-08 mol
+  KBr(aq): 1.2845108205501734e-08 mol
+  CaOH[+1]: 1.156747375060085e-08 mol
+  S[-0.5]: 8.97925367326431e-09 mol
+  HCl(aq): 6.4960563015047495e-09 mol
+  Al[+3]: 3.9192049373041484e-09 mol
+  FeCl4[-2]: 1.996483769142777e-09 mol
+  NaAlO2(aq): 1.870623980570298e-09 mol
+  AlSO4[+1]: 6.044143910123759e-10 mol
+  NaCO3[-1]: 2.726842261043129e-10 mol
+  NaOH(aq): 6.067764471342742e-11 mol
+  Al(SO4)2[-1]: 4.2026703653773997e-11 mol
+  Si2H7O8[-1]: 2.524139290254248e-11 mol
+  Fe(OH)2(aq): 1.2319516225798756e-11 mol
+  KOH(aq): 8.618409896058242e-12 mol
+  HF2[-1]: 8.29563341650619e-12 mol
+  KHSO4(aq): 1.2817311917465832e-12 mol
+  Si(HO2)2[-2]: 1.189336635525554e-12 mol
+  Al3(OH)4[+5]: 3.454254900590809e-13 mol
+  S[-0.66666667]: 1.0697345448128634e-14 mol
+  NH4SO4[-1]: 2.7206231371778918e-15 mol
+  Fe(OH)3[-1]: 2.3983028370368272e-15 mol
+  H2SO4(aq): 6.844499947849398e-18 mol
+  SiH3O4[-1]: 1.1178675886605747e-18 mol
+  MgOH[+1]: 9.292687090643468e-21 mol
+  H2S(aq): 8.316684641417823e-21 mol
+  S[-1]: 7.552609520671581e-21 mol
+  HS[-1]: 4.070850352139155e-21 mol
+  Fe(OH)4[-2]: 2.4442416712216508e-23 mol
+  SiF6[-2]: 2.5491438370495748e-24 mol
+  HBrO(aq): 9.750570906640041e-26 mol
+  O2(aq): 1.4532862040923208e-26 mol
+  Br(aq): 4.392531322733509e-27 mol
+  S[-2]: 4.2663795716591286e-27 mol
+  BrO[-1]: 1.955884554556036e-27 mol
+  Br[-0.33333333]: 1.53445573131932e-28 mol
+  HClO(aq): 1.0335625943532725e-28 mol
+  ClO[-1]: 1.3688313892832404e-29 mol
+  H2(aq): 5.996501688251486e-34 mol
+  BrO3[-1]: 0.0 mol
+  BrO4[-1]: 0.0 mol
+  ClO2[-1]: 0.0 mol
+  ClO3[-1]: 0.0 mol
+  ClO4[-1]: 0.0 mol
+  HClO2(aq): 0.0 mol
+volume: 1.0001910451183393 l
+temperature: 298.15 K
+pressure: 1 atm
+pH: 6.455996509165354
+pE: 8.5
+charge_balance: '1.76828392513414e-06'
+solvent: H2O(aq)
+engine: native

src/pyEQL/presets/ash.yaml

@@ -0,0 +1,89 @@
+'@module': pyEQL.solution
+'@class': Solution
+'@version': 1.3.2.post1.dev89+g8391a3291
+solutes:
+  H2O(aq): 55.34487330779744 mol
+  SO4[-2]: 0.0015155273877217235 mol
+  Na[+1]: 0.0011142329314078746 mol
+  Ca[+2]: 0.0007981143832721763 mol
+  K[+1]: 0.00027132657880003493 mol
+  Cl[-1]: 0.00022555038085755676 mol
+  Mg[+2]: 0.00019378363053126172 mol
+  S[-0.4]: 0.00018152138475916734 mol
+  CaSO4(aq): 0.00011054495665121059 mol
+  HCO3[-1]: 8.254798773639e-05 mol
+  SiO2(aq): 4.576425272315044e-05 mol
+  MgSO4(aq): 4.0564838942292975e-05 mol
+  AlO2[-1]: 2.9424087492257574e-05 mol
+  NaSO4[-1]: 7.913443149856666e-06 mol
+  CO2(aq): 7.728515157558072e-06 mol
+  AlHO2(aq): 3.4723689376137138e-06 mol
+  KSO4[-1]: 2.349110981383602e-06 mol
+  Al13(H6O7)4[+7]: 1.1661941967064603e-06 mol
+  NH4[+1]: 8.507670189827694e-07 mol
+  CaHCO3[+1]: 6.90696667118046e-07 mol
+  OH[-1]: 2.3786238421743183e-07 mol
+  Sb(OH)3(aq): 2.043022161707027e-07 mol
+  MgHCO3[+1]: 1.3587937442597668e-07 mol
+  SiHO3[-1]: 1.2929518898569548e-07 mol
+  CaCO3(aq): 1.2478381287459862e-07 mol
+  Al(OH)2[+1]: 1.1458959926254156e-07 mol
+  NaHCO3(aq): 1.1106796597155437e-07 mol
+  CO3[-2]: 1.073793390355181e-07 mol
+  H[+1]: 4.743784457699398e-08 mol
+  NaCl(aq): 3.720941576129042e-08 mol
+  CaCl[+1]: 3.368239910244926e-08 mol
+  MgCl[+1]: 2.4902822235264414e-08 mol
+  MgCO3(aq): 1.1432139733805898e-08 mol
+  NH3(aq): 1.0161313972396973e-08 mol
+  NaSiHO3(aq): 5.730224846527088e-09 mol
+  NaAlO2(aq): 5.27998711558773e-09 mol
+  HSO4[-1]: 5.199518659014099e-09 mol
+  AlOH[+2]: 2.8095238650465126e-09 mol
+  CaOH[+1]: 2.459689693134371e-09 mol
+  KCl(aq): 1.7275096881574544e-09 mol
+  S[-0.5]: 5.504290906068079e-10 mol
+  NaCO3[-1]: 2.981559018600958e-10 mol
+  NaOH(aq): 3.856166055561519e-11 mol
+  KOH(aq): 1.954533087296082e-11 mol
+  Al[+3]: 1.5738918217485588e-11 mol
+  AlSO4[+1]: 9.409147495763711e-12 mol
+  CaCl2(aq): 7.527556633269017e-12 mol
+  Sb(OH)4[-1]: 5.838223012929693e-12 mol
+  HCl(aq): 2.043532588570215e-12 mol
+  Al(SO4)2[-1]: 7.851267478572113e-13 mol
+  Si(HO2)2[-2]: 3.6540406505957627e-13 mol
+  Sb(OH)2[+1]: 3.0383596710575275e-13 mol
+  KHSO4(aq): 8.378704515287522e-14 mol
+  S[-0.66666667]: 1.0134763616960925e-15 mol
+  Si2H7O8[-1]: 7.378758244323358e-17 mol
+  Al3(OH)4[+5]: 1.343830861245274e-17 mol
+  SbH4NO2(aq): 5.48075258123455e-18 mol
+  NH4SO4[-1]: 4.568960528809583e-18 mol
+  H2SO4(aq): 1.9831038804531862e-19 mol
+  S[-1]: 1.1058878843017968e-21 mol
+  HS[-1]: 3.147358595230974e-22 mol
+  H2S(aq): 1.2992075716565397e-22 mol
+  O2(aq): 2.670504893376526e-23 mol
+  SiH3O4[-1]: 5.395506165066063e-24 mol
+  MgOH[+1]: 7.238327287543694e-26 mol
+  S[-2]: 1.0887051778125358e-27 mol
+  HClO(aq): 1.3536409875458793e-30 mol
+  ClO[-1]: 9.029089985791066e-31 mol
+  H2(aq): 1.533566292752759e-35 mol
+  SbH4S2N(aq): 0.0 mol
+  ClO2[-1]: 0.0 mol
+  ClO3[-1]: 0.0 mol
+  ClO4[-1]: 0.0 mol
+  HClO2(aq): 0.0 mol
+  Sb2HS4[-1]: 0.0 mol
+  SbS2[-1]: 0.0 mol
+  SbCl4[-1]: 0.0 mol
+volume: 1.0003195053028713 l
+temperature: 298.15 K
+pressure: 1 atm
+pH: 7.324013789366752
+pE: 8.5
+charge_balance: '-2.2176477491373666e-09'
+solvent: H2O(aq)
+engine: native

src/pyEQL/presets/batt_mfg.yaml

@@ -0,0 +1,106 @@
+'@module': pyEQL.solution
+'@class': Solution
+'@version': 1.3.2.post1.dev89+g8391a3291
+solutes:
+  H2O(aq): 55.344339267805616 mol
+  SO4[-2]: 0.0009845401208435852 mol
+  Na[+1]: 0.000799993942695568 mol
+  K[+1]: 0.0007993564246892206 mol
+  S[-0.4]: 0.00014583262631158542 mol
+  Fe[+2]: 0.00013490022962912382 mol
+  NH4[+1]: 8.769532410817561e-05 mol
+  Li[+1]: 8.467218762876687e-05 mol
+  AlO2[-1]: 8.453354296748776e-05 mol
+  FeSO4(aq): 1.1050107583813929e-05 mol
+  Zn[+2]: 7.465185398725038e-06 mol
+  KSO4[-1]: 4.2320057940600054e-06 mol
+  Sb(OH)3(aq): 3.523648227054158e-06 mol
+  NH3(aq): 3.48595436365432e-06 mol
+  NaSO4[-1]: 3.4706396774515686e-06 mol
+  AlHO2(aq): 3.1526644198619353e-06 mol
+  FeOH[+1]: 2.6280643386976827e-06 mol
+  ZnSO4(aq): 8.107190782920215e-07 mol
+  OH[-1]: 7.522844899565892e-07 mol
+  ZnOH[+1]: 5.043587385254743e-07 mol
+  Cd[+2]: 4.857799585211741e-07 mol
+  Ni[+2]: 4.2939685860533485e-07 mol
+  LiSO4[-1]: 3.280686235961881e-07 mol
+  Mn[+2]: 3.2232183970535874e-07 mol
+  CuOH[+1]: 1.7295371515282105e-07 mol
+  Zn(OH)2(aq): 1.4943982198625404e-07 mol
+  Cu[+2]: 5.442602178285611e-08 mol
+  MnSO4(aq): 4.110276062791326e-08 mol
+  Al(OH)2[+1]: 3.131080623179656e-08 mol
+  NiSO4(aq): 3.0461446720363624e-08 mol
+  H[+1]: 1.4339842698172268e-08 mol
+  NaAlO2(aq): 1.1436746054617323e-08 mol
+  CuSO4(aq): 6.444072361580213e-09 mol
+  ZnH3N[+2]: 2.965023466149522e-09 mol
+  CdOH[+1]: 2.507213926453374e-09 mol
+  CuH3N[+2]: 2.0993948526656454e-09 mol
+  Fe(OH)2(aq): 1.4442368853365513e-09 mol
+  HSO4[-1]: 9.558493506422383e-10 mol
+  CdH3N[+2]: 5.760439558391156e-10 mol
+  MnOH[+1]: 5.104027873259864e-10 mol
+  S[-0.5]: 4.52965951065818e-10 mol
+  Sb(OH)4[-1]: 3.186307173988737e-10 mol
+  CdSO4(aq): 2.537776968440352e-10 mol
+  AlOH[+2]: 2.202376230230879e-10 mol
+  KOH(aq): 1.9154400070267838e-10 mol
+  LiOH(aq): 1.3447585280685228e-10 mol
+  NaOH(aq): 9.199888775966678e-11 mol
+  Zn(OH)3[-1]: 3.6254227625553394e-11 mol
+  Al13(H6O7)4[+7]: 2.8812277263570644e-11 mol
+  Cu(H3N)2[+2]: 1.991999556092165e-11 mol
+  Ni(OH)2(aq): 1.8719084575123424e-11 mol
+  Cd(OH)2(aq): 9.420931170165826e-12 mol
+  Fe(OH)3[-1]: 4.50018894204164e-12 mol
+  Zn(H3N)2[+2]: 1.667000033964949e-12 mol
+  Sb(OH)2[+1]: 1.5770392771127656e-12 mol
+  Ni(H3N)2[+2]: 6.378199988823398e-13 mol
+  Cd(H3N)2[+2]: 4.640840797894049e-13 mol
+  Al[+3]: 3.4914831060568866e-13 mol
+  AlSO4[+1]: 1.4935818398109347e-13 mol
+  Mn(OH)2(aq): 8.667931624418889e-14 mol
+  KHSO4(aq): 4.770296877515745e-14 mol
+  Cu(H3N)3[+2]: 4.6061372864945436e-14 mol
+  Mn2(OH)3[+1]: 3.444405632810838e-14 mol
+  SbH4NO2(aq): 3.242816500081671e-14 mol
+  Ni(OH)3[-1]: 1.4820980030612606e-14 mol
+  Cd2OH[+3]: 7.628892120668188e-15 mol
+  Al(SO4)2[-1]: 7.612930293535813e-15 mol
+  Zn(H3N)3[+2]: 9.372233120461268e-16 mol
+  S[-0.66666667]: 8.543091952986891e-16 mol
+  CuO2[-2]: 5.714064781944556e-16 mol
+  Zn(OH)4[-2]: 5.478156774558671e-16 mol
+  Ni2OH[+3]: 2.910335286468561e-16 mol
+  NH4SO4[-1]: 2.881507350468117e-16 mol
+  Mn2OH[+3]: 2.2636264793982093e-16 mol
+  Cd(OH)3[-1]: 8.369242397271368e-17 mol
+  Mn(OH)3[-1]: 6.363672081018791e-18 mol
+  Fe(OH)4[-2]: 3.988472002072737e-19 mol
+  Zn(H3N)4[+2]: 2.8051085525098887e-19 mol
+  Al3(OH)4[+5]: 1.585951750486549e-20 mol
+  H2SO4(aq): 1.1521196595780842e-20 mol
+  O2(aq): 2.9548437750066727e-21 mol
+  Cd(H3N)4[+2]: 1.5019594788950425e-21 mol
+  S[-1]: 9.548822827898486e-22 mol
+  NiOH[+1]: 2.1187953909917172e-22 mol
+  HS[-1]: 9.24219150629741e-23 mol
+  Cd(OH)4[-2]: 6.685931858728753e-23 mol
+  H2S(aq): 1.2063131328651344e-23 mol
+  Mn(OH)4[-2]: 4.776211962762668e-24 mol
+  S[-2]: 9.66760396626136e-28 mol
+  Ni(H3N)6[+2]: 4.614519785355165e-31 mol
+  H2(aq): 1.459775363862023e-36 mol
+  SbH4S2N(aq): 0.0 mol
+  Sb2HS4[-1]: 0.0 mol
+  SbS2[-1]: 0.0 mol
+volume: 1.0003146819189999 l
+temperature: 298.15 K
+pressure: 1 atm
+pH: 7.8435922557859135
+pE: 8.5
+charge_balance: '4.76333784323753e-10'
+solvent: H2O(aq)
+engine: native

src/pyEQL/presets/batt_recycling.yaml

@@ -0,0 +1,21 @@
+'@module': pyEQL.solution
+'@class': Solution
+'@version': 1.3.2.post1.dev89+g8391a3291
+solutes:
+  H2O(aq): 55.15893068799304 mol
+  Li[+1]: 0.3021582394473034 mol
+  F[-1]: 0.2772695086640332 mol
+  SO4[-2]: 0.15435161901569852 mol
+  S[-2]: 0.15433172755828015 mol
+  Na[+1]: 0.007407440599526605 mol
+  Cu[+2]: 0.00047220335261542056 mol
+  H[+1]: 1.83491059088698e-07 mol
+  OH[-1]: 5.4498568211795465e-08 mol
+volume: 1 l
+temperature: 298.15 K
+pressure: 1 atm
+pH: 6.736385092627383
+pE: 8.5
+charge_balance: '-0.5841259860674388'
+solvent: H2O(aq)
+engine: native