From b4362baa3ec7b8df546f003aff3be52197ffdb29 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Wed, 5 Nov 2025 20:46:47 -0500 Subject: [PATCH 1/8] Add the to_phreeqc() method --- src/pyEQL/solution.py | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 30b81fb5..99e5f8cb 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -2699,3 +2699,33 @@ def add_solvent(self, formula: str, amount: str): # pragma: no cover mw = self.get_property(formula, "molecular_weight") target_mol = quantity.to("moles", "chem", mw=mw, volume=self.volume, solvent_mass=self.solvent_mass) self.components[formula] = target_mol.to("moles").magnitude + + def to_phreeqc(self, units: str = "mol/L", charge_balance: bool = "False") -> str: + """Generate a PHREEQC input string representing the Solution. + + Returns: + A string that can be used as part of a PHREEQC input file to define + the solution. + """ + lines = ["SOLUTION 0"] + lines.append(f" temp {self.temperature.to('degC').magnitude:.2f}") + if charge_balance == "True": + lines.append(f" pH {self.pH:.2f} charge") + else: + lines.append(f" pH {self.pH:.2f}") + lines.append(f" pe {self.pE:.2f}") + lines.append(f" units {units}") + for solute, amount in self.components.items(): + amount = self.get_amount(solute, units).magnitude + if solute in ["H2O(aq)", "H[+1]", "OH[-1]"]: + continue + k = standardize_formula(solute) + spl = k.split("[") + el = spl[0] + chg = spl[1].split("]")[0] + if chg[-1] == "1": + chg = chg[0] + k = el + chg + lines.append(f" {k} {amount:.6e}") + lines.append("END") + return "\n".join(lines) From c50c81815276c6b4f5be3e3dd6d58b97feaf7f92 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Tue, 20 Jan 2026 09:12:11 -0500 Subject: [PATCH 2/8] Adding ww project YAML to presets --- pyproject.toml | 2 +- src/pyEQL/presets/Ash_Ca2.yaml | 53 +++++++++++++++ src/pyEQL/presets/Ash_SO42.yaml | 54 +++++++++++++++ .../presets/Battery_Manufacturing_K.yaml | 32 +++++++++ .../presets/Battery_Manufacturing_Na.yaml | 32 +++++++++ .../presets/Battery_Manufacturing_SO42.yaml | 33 +++++++++ src/pyEQL/presets/Battery_Recycling_F.yaml | 39 +++++++++++ src/pyEQL/presets/Battery_Recycling_Na.yaml | 41 ++++++++++++ src/pyEQL/presets/Battery_Recycling_SO42.yaml | 39 +++++++++++ src/pyEQL/presets/CRL_Ca2.yaml | 43 ++++++++++++ src/pyEQL/presets/CRL_SO42.yaml | 43 ++++++++++++ src/pyEQL/presets/Coal_Washing_Ca2.yaml | 26 +++++++ src/pyEQL/presets/Coal_Washing_Mg2.yaml | 35 ++++++++++ src/pyEQL/presets/Coal_Washing_SO42.yaml | 36 ++++++++++ src/pyEQL/presets/Drilling_Cl.yaml | 55 +++++++++++++++ src/pyEQL/presets/Drilling_Na.yaml | 55 +++++++++++++++ src/pyEQL/presets/Excavation_Ca2.yaml | 35 ++++++++++ src/pyEQL/presets/Excavation_SO42.yaml | 44 ++++++++++++ src/pyEQL/presets/FGD_Ca2.yaml | 50 ++++++++++++++ src/pyEQL/presets/FGD_Cl.yaml | 50 ++++++++++++++ src/pyEQL/presets/FGD_Mg2.yaml | 50 ++++++++++++++ src/pyEQL/presets/Flotation_Na.yaml | 44 ++++++++++++ src/pyEQL/presets/Flotation_SO42.yaml | 48 +++++++++++++ src/pyEQL/presets/Gas_Scrubber_Ca2.yaml | 25 +++++++ src/pyEQL/presets/Gas_Scrubber_Na.yaml | 25 +++++++ src/pyEQL/presets/Gas_Scrubber_SO42.yaml | 25 +++++++ src/pyEQL/presets/Gasification_Na.yaml | 33 +++++++++ src/pyEQL/presets/Gasification_SO42.yaml | 33 +++++++++ src/pyEQL/presets/Geothermal_Cl.yaml | 60 +++++++++++++++++ src/pyEQL/presets/Geothermal_Na.yaml | 60 +++++++++++++++++ src/pyEQL/presets/Leachate_Al3.yaml | 27 ++++++++ src/pyEQL/presets/Leachate_Ca2.yaml | 24 +++++++ src/pyEQL/presets/Leachate_Fe2.yaml | 30 +++++++++ src/pyEQL/presets/Leachate_SO42.yaml | 30 +++++++++ src/pyEQL/presets/Mine_Drainage_Ca2.yaml | 67 +++++++++++++++++++ src/pyEQL/presets/Mine_Drainage_SO42.yaml | 67 +++++++++++++++++++ src/pyEQL/presets/PW_Unconv_Cl.yaml | 66 ++++++++++++++++++ src/pyEQL/presets/PW_Unconv_Na.yaml | 66 ++++++++++++++++++ src/pyEQL/presets/Petroleum_Refining_Na.yaml | 31 +++++++++ .../presets/Petroleum_Refining_SO42.yaml | 33 +++++++++ src/pyEQL/presets/Plating_Al3.yaml | 16 +++++ src/pyEQL/presets/Plating_Na.yaml | 19 ++++++ src/pyEQL/presets/Plating_SO42.yaml | 30 +++++++++ src/pyEQL/presets/Semiconductor_Ca2.yaml | 44 ++++++++++++ src/pyEQL/presets/Semiconductor_F.yaml | 49 ++++++++++++++ src/pyEQL/presets/Semiconductor_SO42.yaml | 49 ++++++++++++++ src/pyEQL/presets/Smelting&Refining_Ca2.yaml | 38 +++++++++++ src/pyEQL/presets/Smelting&Refining_SO42.yaml | 43 ++++++++++++ src/pyEQL/presets/Tailing_Ca2.yaml | 44 ++++++++++++ src/pyEQL/presets/Tailing_SO42.yaml | 36 ++++++++++ src/pyEQL/presets/Tanning_Cl.yaml | 34 ++++++++++ src/pyEQL/presets/Tanning_Na.yaml | 34 ++++++++++ 52 files changed, 2076 insertions(+), 1 deletion(-) create mode 100644 src/pyEQL/presets/Ash_Ca2.yaml create mode 100644 src/pyEQL/presets/Ash_SO42.yaml create mode 100644 src/pyEQL/presets/Battery_Manufacturing_K.yaml create mode 100644 src/pyEQL/presets/Battery_Manufacturing_Na.yaml create mode 100644 src/pyEQL/presets/Battery_Manufacturing_SO42.yaml create mode 100644 src/pyEQL/presets/Battery_Recycling_F.yaml create mode 100644 src/pyEQL/presets/Battery_Recycling_Na.yaml create mode 100644 src/pyEQL/presets/Battery_Recycling_SO42.yaml create mode 100644 src/pyEQL/presets/CRL_Ca2.yaml create mode 100644 src/pyEQL/presets/CRL_SO42.yaml create mode 100644 src/pyEQL/presets/Coal_Washing_Ca2.yaml create mode 100644 src/pyEQL/presets/Coal_Washing_Mg2.yaml create mode 100644 src/pyEQL/presets/Coal_Washing_SO42.yaml create mode 100644 src/pyEQL/presets/Drilling_Cl.yaml create mode 100644 src/pyEQL/presets/Drilling_Na.yaml create mode 100644 src/pyEQL/presets/Excavation_Ca2.yaml create mode 100644 src/pyEQL/presets/Excavation_SO42.yaml create mode 100644 src/pyEQL/presets/FGD_Ca2.yaml create mode 100644 src/pyEQL/presets/FGD_Cl.yaml create mode 100644 src/pyEQL/presets/FGD_Mg2.yaml create mode 100644 src/pyEQL/presets/Flotation_Na.yaml create mode 100644 src/pyEQL/presets/Flotation_SO42.yaml create mode 100644 src/pyEQL/presets/Gas_Scrubber_Ca2.yaml create mode 100644 src/pyEQL/presets/Gas_Scrubber_Na.yaml create mode 100644 src/pyEQL/presets/Gas_Scrubber_SO42.yaml create mode 100644 src/pyEQL/presets/Gasification_Na.yaml create mode 100644 src/pyEQL/presets/Gasification_SO42.yaml create mode 100644 src/pyEQL/presets/Geothermal_Cl.yaml create mode 100644 src/pyEQL/presets/Geothermal_Na.yaml create mode 100644 src/pyEQL/presets/Leachate_Al3.yaml create mode 100644 src/pyEQL/presets/Leachate_Ca2.yaml create mode 100644 src/pyEQL/presets/Leachate_Fe2.yaml create mode 100644 src/pyEQL/presets/Leachate_SO42.yaml create mode 100644 src/pyEQL/presets/Mine_Drainage_Ca2.yaml create mode 100644 src/pyEQL/presets/Mine_Drainage_SO42.yaml create mode 100644 src/pyEQL/presets/PW_Unconv_Cl.yaml create mode 100644 src/pyEQL/presets/PW_Unconv_Na.yaml create mode 100644 src/pyEQL/presets/Petroleum_Refining_Na.yaml create mode 100644 src/pyEQL/presets/Petroleum_Refining_SO42.yaml create mode 100644 src/pyEQL/presets/Plating_Al3.yaml create mode 100644 src/pyEQL/presets/Plating_Na.yaml create mode 100644 src/pyEQL/presets/Plating_SO42.yaml create mode 100644 src/pyEQL/presets/Semiconductor_Ca2.yaml create mode 100644 src/pyEQL/presets/Semiconductor_F.yaml create mode 100644 src/pyEQL/presets/Semiconductor_SO42.yaml create mode 100644 src/pyEQL/presets/Smelting&Refining_Ca2.yaml create mode 100644 src/pyEQL/presets/Smelting&Refining_SO42.yaml create mode 100644 src/pyEQL/presets/Tailing_Ca2.yaml create mode 100644 src/pyEQL/presets/Tailing_SO42.yaml create mode 100644 src/pyEQL/presets/Tanning_Cl.yaml create mode 100644 src/pyEQL/presets/Tanning_Na.yaml diff --git a/pyproject.toml b/pyproject.toml index b2fc7f39..8adb6b0c 100644 --- a/pyproject.toml +++ b/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" skip = "tests/test_files/*,src/pyEQL/database/*" diff --git a/src/pyEQL/presets/Ash_Ca2.yaml b/src/pyEQL/presets/Ash_Ca2.yaml new file mode 100644 index 00000000..b28b5360 --- /dev/null +++ b/src/pyEQL/presets/Ash_Ca2.yaml @@ -0,0 +1,53 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34534669486581 mol + Ca[+2]: 0.001422226658016867 mol + SO4[-2]: 0.0012700051841195222 mol + Na[+1]: 0.0011223529338524945 mol + CaCO3(aq): 0.00043462231320982067 mol + K[+1]: 0.00027368837008258666 mol + Cl[-1]: 0.0002256508617042281 mol + Si[+4]: 0.00021363336953232097 mol + Mg[+2]: 0.00020983336761983129 mol + B[+3]: 5.5499028766996575e-05 mol + Al[+3]: 5.188733010207208e-05 mol + CO3[-2]: 4.9992584433309065e-05 mol + S[-2]: 2.3389989084671763e-05 mol + F[-1]: 1.4211720698716409e-05 mol + Br[-1]: 9.261113336003204e-06 mol + Fe[+2]: 8.7742859700958e-06 mol + NH3(aq): 5.284630181579893e-06 mol + Sr[+2]: 2.9388267518831317e-06 mol + Mo[+6]: 1.5322076297686055e-06 mol + Ba[+2]: 1.4563778426675018e-06 mol + Mn[+2]: 1.0921393362286553e-06 mol + PO4[-3]: 1.0529489931922846e-06 mol + Zn[+2]: 7.185555504594168e-07 mol + V[+3]: 6.281715300884348e-07 mol + CN[-1]: 5.765372404621522e-07 mol + Ni[+2]: 4.0890457870902015e-07 mol + As[+3]: 4.0041857087942596e-07 mol + Ti[+4]: 3.342595107276412e-07 mol + Cu[+2]: 3.147326346268845e-07 mol + OH[-1]: 2.3592975060207538e-07 mol + Cr[+3]: 2.1155432811307e-07 mol + Se[-2]: 1.5197568389057753e-07 mol + Sb[+3]: 1.1095597897503285e-07 mol + Pb[+2]: 5.791505791505792e-08 mol + H[+1]: 4.2385498117472404e-08 mol + Co[+2]: 3.393673124289291e-08 mol + Be[+2]: 2.191478157010145e-08 mol + Cd[+2]: 1.779185311046072e-08 mol + Ag[+1]: 9.734101431191028e-09 mol + Tl[+1]: 5.161869878801253e-09 mol + Hg[+2]: 2.4926466922578395e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.372782708616182 +pE: 8.5 +charge_balance: 0.002942996047578111 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Ash_SO42.yaml b/src/pyEQL/presets/Ash_SO42.yaml new file mode 100644 index 00000000..c48372f9 --- /dev/null +++ b/src/pyEQL/presets/Ash_SO42.yaml @@ -0,0 +1,54 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.345378971980736 mol + Ca[+2]: 0.001422226658016867 mol + SO4[-2]: 0.0012491854270028084 mol + Na[+1]: 0.0011223529338524945 mol + CaCO3(aq): 0.0004995658772526674 mol + K[+1]: 0.00027368837008258666 mol + Mg[+2]: 0.0002180621271343345 mol + Si[+4]: 0.00021363336953232097 mol + Cl[-1]: 0.0001974445039911996 mol + NH4[+1]: 5.321962074367767e-05 mol + Al[+3]: 5.188733010207208e-05 mol + CO3[-2]: 4.9992584433309065e-05 mol + B[+3]: 4.957635741374526e-05 mol + S[-2]: 2.3389989084671763e-05 mol + F[-1]: 1.842260090574349e-05 mol + Fe[+2]: 1.0923090697466202e-05 mol + Br[-1]: 9.261113336003204e-06 mol + NH3(aq): 5.284630181579893e-06 mol + Sr[+2]: 2.9388267518831317e-06 mol + Mo[+6]: 1.4905149051490515e-06 mol + Ba[+2]: 1.4563778426675018e-06 mol + Mn[+2]: 1.0921393362286553e-06 mol + PO4[-3]: 1.0529489931922846e-06 mol + Zn[+2]: 9.173049580332981e-07 mol + V[+3]: 8.31345759351413e-07 mol + CN[-1]: 5.765372404621522e-07 mol + Ni[+2]: 5.281684141658177e-07 mol + As[+3]: 4.0041857087942596e-07 mol + Ti[+4]: 3.5515073014811875e-07 mol + Cu[+2]: 3.147326346268845e-07 mol + OH[-1]: 2.4609337967431354e-07 mol + Cr[+3]: 2.2117043393639137e-07 mol + Se[-2]: 1.709726443768997e-07 mol + Sb[+3]: 1.3469119579500574e-07 mol + Be[+2]: 7.554774193418976e-08 mol + Pb[+2]: 7.239382239382239e-08 mol + Co[+2]: 4.242091405361613e-08 mol + H[+1]: 4.0634981783070575e-08 mol + Ag[+1]: 1.8541145583221006e-08 mol + Cd[+2]: 1.779185311046072e-08 mol + Hg[+2]: 1.2961762799740764e-08 mol + Tl[+1]: 5.822393512581018e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.391099930608178 +pE: 8.5 +charge_balance: 0.0030661504757058854 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_K.yaml b/src/pyEQL/presets/Battery_Manufacturing_K.yaml new file mode 100644 index 00000000..0348b569 --- /dev/null +++ b/src/pyEQL/presets/Battery_Manufacturing_K.yaml @@ -0,0 +1,32 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.344651247349894 mol + Al[+3]: 0.00011600524515677545 mol + NH3(aq): 6.458992444153205e-05 mol + Zn[+2]: 5.3108134966136154e-05 mol + OH[-1]: 5.1864826762162844e-05 mol + SO4[-2]: 3.643457495424858e-05 mol + Mn[+2]: 1.0630156205958912e-05 mol + Fe[+2]: 9.347300564061242e-06 mol + Sb[+3]: 7.30946123521682e-06 mol + As[+3]: 3.2901059240592834e-06 mol + Ag[+1]: 1.7818040905475387e-06 mol + Ni[+2]: 1.5887646651923387e-06 mol + Hg[+2]: 1.3328181863502666e-06 mol + Cr[+3]: 1.0096911114487433e-06 mol + Co[+2]: 6.787346248578581e-07 mol + Se[-2]: 5.572441742654509e-07 mol + Cd[+2]: 5.270836483973988e-07 mol + Cu[+2]: 4.95703899537343e-07 mol + Pb[+2]: 3.3059845559845563e-07 mol + H[+1]: 1.928088962073877e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 9.714872931612419 +pE: 8.5 +charge_balance: 0.00041485563259493363 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_Na.yaml b/src/pyEQL/presets/Battery_Manufacturing_Na.yaml new file mode 100644 index 00000000..06d27721 --- /dev/null +++ b/src/pyEQL/presets/Battery_Manufacturing_Na.yaml @@ -0,0 +1,32 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3446512473422 mol + Al[+3]: 0.00011600524515677545 mol + NH3(aq): 6.458992444153205e-05 mol + Zn[+2]: 5.3108134966136154e-05 mol + OH[-1]: 5.1864131893196475e-05 mol + SO4[-2]: 3.643457495424858e-05 mol + Mn[+2]: 1.0630156205958912e-05 mol + Fe[+2]: 9.347300564061242e-06 mol + Sb[+3]: 7.30946123521682e-06 mol + As[+3]: 3.2901059240592834e-06 mol + Ag[+1]: 1.7818040905475387e-06 mol + Ni[+2]: 1.5887646651923387e-06 mol + Hg[+2]: 1.3328181863502666e-06 mol + Cr[+3]: 1.0096911114487433e-06 mol + Co[+2]: 6.787346248578581e-07 mol + Se[-2]: 5.572441742654509e-07 mol + Cd[+2]: 5.270836483973988e-07 mol + Cu[+2]: 4.95703899537343e-07 mol + Pb[+2]: 3.3059845559845563e-07 mol + H[+1]: 1.9281147943617268e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 9.714867113029804 +pE: 8.5 +charge_balance: 0.00041485632746648325 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml b/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml new file mode 100644 index 00000000..b595e0e4 --- /dev/null +++ b/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml @@ -0,0 +1,33 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.346243229997675 mol + Fe[+2]: 0.0009311487151938402 mol + NH3(aq): 0.0001582453148817535 mol + Li[+1]: 8.500216107189165e-05 mol + Co[+2]: 4.425349754073235e-05 mol + Al[+3]: 4.1880487868101046e-05 mol + SO4[-2]: 3.643457495424858e-05 mol + Pb[+2]: 1.1583011583011582e-05 mol + Zn[+2]: 8.867281260988548e-06 mol + Mn[+2]: 4.878222368487994e-06 mol + Sb[+3]: 2.874507227332457e-06 mol + Ni[+2]: 2.385276709135951e-06 mol + Cr[+3]: 1.7308990481978457e-06 mol + Cu[+2]: 1.7152928587165205e-06 mol + Cd[+2]: 9.785519210753396e-07 mol + OH[-1]: 5.356461352604052e-07 mol + As[+3]: 4.6715499935933035e-07 mol + Ag[+1]: 3.522817660811991e-07 mol + Hg[+2]: 2.841617229173937e-07 mol + Se[-2]: 2.532928064842959e-07 mol + H[+1]: 1.866904163350023e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.7288779757823285 +pE: 8.5 +charge_balance: 0.002164508899969663 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_F.yaml b/src/pyEQL/presets/Battery_Recycling_F.yaml new file mode 100644 index 00000000..1949613c --- /dev/null +++ b/src/pyEQL/presets/Battery_Recycling_F.yaml @@ -0,0 +1,39 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.38706343615948 mol + Li[+1]: 0.16150410603659415 mol + S[-2]: 0.016217059098705754 mol + F[-1]: 0.012632640621081251 mol + B[+3]: 0.00508741097030802 mol + Na[+1]: 0.004168158402675366 mol + PO4[-3]: 0.0010529489931922847 mol + Si[+4]: 0.0007121112317744031 mol + Ca[+2]: 0.0003998453016617596 mol + K[+1]: 0.0002557655959466269 mol + Cu[+2]: 0.00023884272810247695 mol + Mg[+2]: 0.00013988891174655422 mol + Cr[+3]: 1.0577716405653502e-05 mol + Ni[+2]: 6.133568680635302e-06 mol + V[+3]: 4.122375666205353e-06 mol + Mn[+2]: 2.093267061104923e-06 mol + Zn[+2]: 1.9874940757388124e-06 mol + Fe[+2]: 1.9697376667562e-06 mol + Mo[+6]: 1.876172607879925e-06 mol + Co[+2]: 1.145364679447636e-06 mol + Ti[+4]: 1.0445609710238788e-06 mol + Al[+3]: 9.265594661084301e-07 mol + Sr[+2]: 7.989043597352203e-07 mol + H[+1]: 1.206957508114897e-07 mol + Ba[+2]: 8.73826705600501e-08 mol + OH[-1]: 8.285295822566808e-08 mol + Cd[+2]: 3.558370622092144e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.918308019311156 +pE: 8.5 +charge_balance: 0.137461111640928 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_Na.yaml b/src/pyEQL/presets/Battery_Recycling_Na.yaml new file mode 100644 index 00000000..e113196a --- /dev/null +++ b/src/pyEQL/presets/Battery_Recycling_Na.yaml @@ -0,0 +1,41 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.98645034338047 mol + SO4[-2]: 0.5352871460901537 mol + Li[+1]: 0.2895115977524852 mol + F[-1]: 0.012632640621081251 mol + S[-2]: 0.01095431155465461 mol + Na[+1]: 0.007394593565925513 mol + B[+3]: 0.00508741097030802 mol + Ni[+2]: 0.004453141239049024 mol + Cl[-1]: 0.0013764702563957914 mol + PO4[-3]: 0.0009102744046147302 mol + Si[+4]: 0.0007121112317744031 mol + Cu[+2]: 0.0004720989519403267 mol + K[+1]: 0.0002557655959466269 mol + Ca[+2]: 3.61794500723589e-05 mol + Cr[+3]: 1.0577716405653502e-05 mol + Mg[+2]: 6.171569635877392e-06 mol + V[+3]: 4.122375666205353e-06 mol + Zn[+2]: 1.9874940757388124e-06 mol + Fe[+2]: 1.9697376667562e-06 mol + Mo[+6]: 1.876172607879925e-06 mol + Mn[+2]: 1.6382090043429828e-06 mol + Ti[+4]: 1.0445609710238788e-06 mol + Al[+3]: 9.265594661084301e-07 mol + Sr[+2]: 7.989043597352203e-07 mol + Co[+2]: 5.938927967506259e-07 mol + H[+1]: 1.2443698895918292e-07 mol + Ba[+2]: 8.73826705600501e-08 mol + OH[-1]: 8.036195735401586e-08 mol + Cd[+2]: 3.558370622092144e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.905050506195869 +pE: 8.5 +charge_balance: -0.7839384504894266 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_SO42.yaml b/src/pyEQL/presets/Battery_Recycling_SO42.yaml new file mode 100644 index 00000000..76e90a74 --- /dev/null +++ b/src/pyEQL/presets/Battery_Recycling_SO42.yaml @@ -0,0 +1,39 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.99447696534683 mol + SO4[-2]: 0.5352871460901537 mol + Li[+1]: 0.27647313067281376 mol + S[-2]: 0.016217059098705754 mol + Na[+1]: 0.007394593565925513 mol + B[+3]: 0.00508741097030802 mol + PO4[-3]: 0.0010529489931922847 mol + Si[+4]: 0.0007121112317744031 mol + Ca[+2]: 0.0003998453016617596 mol + K[+1]: 0.0002557655959466269 mol + Cu[+2]: 0.00023884272810247695 mol + Mg[+2]: 0.00013988891174655422 mol + Cr[+3]: 1.0577716405653502e-05 mol + Ni[+2]: 8.178091574180402e-06 mol + V[+3]: 4.122375666205353e-06 mol + Mn[+2]: 2.093267061104923e-06 mol + Zn[+2]: 1.9874940757388124e-06 mol + Fe[+2]: 1.9697376667562e-06 mol + Mo[+6]: 1.876172607879925e-06 mol + Co[+2]: 1.145364679447636e-06 mol + Ti[+4]: 1.0445609710238788e-06 mol + Al[+3]: 9.265594661084301e-07 mol + Sr[+2]: 7.989043597352203e-07 mol + H[+1]: 1.226736255441177e-07 mol + Ba[+2]: 8.73826705600501e-08 mol + OH[-1]: 8.151711466621365e-08 mol + Cd[+2]: 3.558370622092144e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.911248799228027 +pE: 8.5 +charge_balance: -0.8022809877593228 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/CRL_Ca2.yaml b/src/pyEQL/presets/CRL_Ca2.yaml new file mode 100644 index 00000000..9d069a8f --- /dev/null +++ b/src/pyEQL/presets/CRL_Ca2.yaml @@ -0,0 +1,43 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34267402813089 mol + SO4[-2]: 0.010930372486274575 mol + Ca[+2]: 0.007377280968361695 mol + Na[+1]: 0.0043454111602115215 mol + Cl[-1]: 0.001382111527938397 mol + Mg[+2]: 0.0007693890146060481 mol + B[+3]: 0.00022477106650633616 mol + Mn[+2]: 9.242229132834994e-06 mol + Al[+3]: 4.521610194609139e-06 mol + Fe[+2]: 2.471125436475961e-06 mol + Mo[+6]: 2.0325203252032523e-06 mol + Ba[+2]: 3.582689492962054e-07 mol + OH[-1]: 2.663340948322901e-07 mol + As[+3]: 2.172270747020886e-07 mol + Zn[+2]: 1.1217875215948876e-07 mol + V[+3]: 1.0867612850033862e-07 mol + Se[-2]: 9.751773049645392e-08 mol + NH4[+1]: 8.625090501073815e-08 mol + Ni[+2]: 8.50180769899171e-08 mol + Ti[+4]: 8.074456306014583e-08 mol + H[+1]: 3.7546826313382725e-08 mol + Cr[+3]: 2.39441035000702e-08 mol + Co[+2]: 2.3755711870025033e-08 mol + Be[+2]: 2.0083926400953735e-08 mol + Cu[+2]: 1.7310294904478648e-08 mol + Sb[+3]: 5.215177398160316e-09 mol + Cd[+2]: 3.158053927106778e-09 mol + Tl[+1]: 1.810324033323662e-09 mol + Pb[+2]: 6.394787644787646e-10 mol + Ag[+1]: 1.6687031024898904e-10 mol + Hg[+2]: 2.5911062366020238e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.4254267663252005 +pE: 8.5 +charge_balance: -0.0018783120637627278 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/CRL_SO42.yaml b/src/pyEQL/presets/CRL_SO42.yaml new file mode 100644 index 00000000..3ab5ecff --- /dev/null +++ b/src/pyEQL/presets/CRL_SO42.yaml @@ -0,0 +1,43 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34152763231888 mol + SO4[-2]: 0.011572314995638261 mol + Ca[+2]: 0.007011327910574379 mol + Na[+1]: 0.005306708323781838 mol + Cl[-1]: 0.0014667306010774828 mol + Mg[+2]: 0.0007512857436741412 mol + B[+3]: 0.00021367126075293684 mol + Mn[+2]: 8.982846040480691e-06 mol + Al[+3]: 4.818109223763836e-06 mol + Fe[+2]: 2.364132867758976e-06 mol + Mo[+6]: 2.0735616010006254e-06 mol + Ba[+2]: 3.6409446066687545e-07 mol + OH[-1]: 2.913142539962653e-07 mol + As[+3]: 2.295733139708709e-07 mol + V[+3]: 1.1778216189158152e-07 mol + Zn[+2]: 1.1217875215948876e-07 mol + Se[-2]: 1.101823708206687e-07 mol + Ni[+2]: 8.897934009616072e-08 mol + NH4[+1]: 8.625090501073815e-08 mol + Ti[+4]: 8.220694841957927e-08 mol + H[+1]: 3.4327190869720375e-08 mol + Cr[+3]: 2.5001875140635548e-08 mol + Co[+2]: 2.4179921010561197e-08 mol + Be[+2]: 2.0083926400953735e-08 mol + Cu[+2]: 1.9314748371258614e-08 mol + Sb[+3]: 5.338370565045992e-09 mol + Cd[+2]: 3.645848715873002e-09 mol + Tl[+1]: 1.810324033323662e-09 mol + Pb[+2]: 6.406853281853282e-10 mol + Ag[+1]: 1.8541145583221005e-10 mol + Hg[+2]: 3.206166807916646e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.4643617351613845 +pE: 8.5 +charge_balance: -0.003086482413439592 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Coal_Washing_Ca2.yaml b/src/pyEQL/presets/Coal_Washing_Ca2.yaml new file mode 100644 index 00000000..450fc488 --- /dev/null +++ b/src/pyEQL/presets/Coal_Washing_Ca2.yaml @@ -0,0 +1,26 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.340583009884384 mol + SO4[-2]: 0.003828141358863908 mol + Cl[-1]: 0.0033875921087073023 mol + Ca[+2]: 0.002165323074504715 mol + Mg[+2]: 0.001013259523832545 mol + Na[+1]: 0.0008501805436779051 mol + K[+1]: 0.00024662003827532146 mol + NO3[-1]: 0.00011490001010000822 mol + H[+1]: 6.416127707480128e-05 mol + Fe[+2]: 2.099968260363506e-06 mol + Mn[+2]: 8.182771247138481e-07 mol + Ni[+2]: 6.660188198332351e-07 mol + Cd[+2]: 8.114163204668582e-08 mol + OH[-1]: 1.5585724686155606e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 4.19272700038132 +pE: 8.5 +charge_balance: -0.0036333171250159113 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Coal_Washing_Mg2.yaml b/src/pyEQL/presets/Coal_Washing_Mg2.yaml new file mode 100644 index 00000000..0178b924 --- /dev/null +++ b/src/pyEQL/presets/Coal_Washing_Mg2.yaml @@ -0,0 +1,35 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34143942972154 mol + SO4[-2]: 0.003828141358863908 mol + Cl[-1]: 0.0033875921087073023 mol + NH3(aq): 0.0022876932741924495 mol + Ca[+2]: 0.0020775397066345623 mol + Mg[+2]: 0.0016083484505245832 mol + Na[+1]: 0.0008501805436779051 mol + K[+1]: 0.00024662003827532146 mol + PO4[-3]: 0.0002455923757837652 mol + NO3[-1]: 0.00022822389843383346 mol + Pb[+2]: 0.00014275476776061776 mol + Cd[+2]: 0.00011566739801709799 mol + Mn[+2]: 8.698048645069186e-05 mol + Al[+3]: 8.064998213259788e-05 mol + H[+1]: 7.186552492140261e-05 mol + Zn[+2]: 4.442443052179364e-05 mol + Co[+2]: 3.8803567021947476e-05 mol + Cu[+2]: 2.39912103751613e-05 mol + Cr[+3]: 1.4033686555337805e-05 mol + Ni[+2]: 1.0267790160392822e-05 mol + As[+3]: 5.565413672425575e-06 mol + Fe[+2]: 2.508295420359925e-06 mol + OH[-1]: 1.391487783737297e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 4.143479397893367 +pE: 8.5 +charge_balance: -0.002236890431638897 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Coal_Washing_SO42.yaml b/src/pyEQL/presets/Coal_Washing_SO42.yaml new file mode 100644 index 00000000..8321e042 --- /dev/null +++ b/src/pyEQL/presets/Coal_Washing_SO42.yaml @@ -0,0 +1,36 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3428884157699 mol + Cl[-1]: 0.0033839351116971765 mol + SO4[-2]: 0.002984165186555434 mol + Ca[+2]: 0.002165323074504715 mol + Mg[+2]: 0.0016083484505245832 mol + NH3(aq): 0.0011792830183693745 mol + Na[+1]: 0.0008501805436779051 mol + K[+1]: 0.00024662003827532146 mol + PO4[-3]: 0.0002455923757837652 mol + Pb[+2]: 0.00014275476776061776 mol + Cd[+2]: 0.00011566739801709799 mol + Al[+3]: 8.064998213259788e-05 mol + H[+1]: 6.382671864099518e-05 mol + Zn[+2]: 4.442443052179364e-05 mol + Co[+2]: 3.8803567021947476e-05 mol + Cu[+2]: 2.39912103751613e-05 mol + Mn[+2]: 1.820232227047759e-05 mol + Cr[+3]: 1.4033686555337805e-05 mol + Ni[+2]: 1.0267790160392822e-05 mol + As[+3]: 5.565413672425575e-06 mol + Fe[+2]: 2.9166225803563437e-06 mol + NO3[-1]: 2.6126967384835713e-06 mol + NO2[-1]: 8.5628761778483e-08 mol + OH[-1]: 1.566741987199247e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 4.1949974822620355 +pE: 8.5 +charge_balance: -0.0002889672791842089 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Drilling_Cl.yaml b/src/pyEQL/presets/Drilling_Cl.yaml new file mode 100644 index 00000000..308cb45e --- /dev/null +++ b/src/pyEQL/presets/Drilling_Cl.yaml @@ -0,0 +1,55 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.7370019226708 mol + Cl[-1]: 0.8036703522974078 mol + Na[+1]: 0.5741684415895104 mol + Ca[+2]: 0.06161485104047108 mol + Mg[+2]: 0.011456490434067063 mol + K[+1]: 0.010844461268136978 mol + Li[+1]: 0.009393459155741248 mol + SO4[-2]: 0.007661670618950559 mol + Br[-1]: 0.005487522527032439 mol + Sr[+2]: 0.004667313398767404 mol + NH3(aq): 0.0013505166019593061 mol + CaCO3(aq): 0.0008192880386943746 mol + B[+3]: 0.0006243640736287115 mol + Si[+4]: 0.0005707571522671842 mol + NH4[+1]: 0.00029658851143612037 mol + Fe[+2]: 0.0002499776166174232 mol + PO4[-3]: 9.019561075685111e-05 mol + Zr[+4]: 8.287292817679558e-05 mol + V[+3]: 7.695101243583326e-05 mol + Mn[+2]: 6.93508478505196e-05 mol + Cu[+2]: 6.282850218739183e-05 mol + S[-2]: 6.237330422579138e-05 mol + Ba[+2]: 4.507489423055918e-05 mol + Ti[+4]: 4.4080472977207684e-05 mol + Al[+3]: 4.2992359227431165e-05 mol + Ni[+2]: 2.8998149706781344e-05 mol + Co[+2]: 2.865956953462306e-05 mol + Be[+2]: 1.4710643881803543e-05 mol + Cr[+3]: 1.401162779516156e-05 mol + Zn[+2]: 1.2234554877769114e-05 mol + Mo[+6]: 1.2101313320825517e-05 mol + CN[-1]: 2.882686202310761e-06 mol + U[+6]: 6.721872565815641e-07 mol + Ag[+1]: 4.978297589094839e-07 mol + As[+3]: 4.4713407081535905e-07 mol + Pb[+2]: 3.166023166023166e-07 mol + H[+1]: 1.398694601245571e-07 mol + Se[-2]: 1.355116514690983e-07 mol + Sb[+3]: 1.1498028909329829e-07 mol + Cd[+2]: 9.16280435188727e-08 mol + OH[-1]: 7.14952355653247e-08 mol + Th[+4]: 6.9385168967539216e-09 mol + Hg[+2]: 5.982352061418814e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.854277101428607 +pE: 8.5 +charge_balance: -0.06853022422039341 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Drilling_Na.yaml b/src/pyEQL/presets/Drilling_Na.yaml new file mode 100644 index 00000000..316f873b --- /dev/null +++ b/src/pyEQL/presets/Drilling_Na.yaml @@ -0,0 +1,55 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.77856139319088 mol + Cl[-1]: 0.8036703522974078 mol + Na[+1]: 0.604616768037439 mol + Ca[+2]: 0.09830829881730625 mol + Mg[+2]: 0.01579921826784612 mol + K[+1]: 0.010844461268136978 mol + Li[+1]: 0.009393459155741248 mol + SO4[-2]: 0.007661670618950559 mol + Sr[+2]: 0.005591474549189683 mol + Br[-1]: 0.005440591209451342 mol + NH3(aq): 0.0013505166019593061 mol + CaCO3(aq): 0.0008192880386943746 mol + B[+3]: 0.0006400887984460272 mol + Si[+4]: 0.0005707571522671842 mol + Fe[+2]: 0.00033315426627271915 mol + NH4[+1]: 0.00022174841976532365 mol + Zr[+4]: 7.859773743751644e-05 mol + Ba[+2]: 7.518550612770978e-05 mol + V[+3]: 6.551976286524739e-05 mol + Cu[+2]: 6.519686526295912e-05 mol + S[-2]: 6.237330422579138e-05 mol + Mn[+2]: 6.188789571962381e-05 mol + Al[+3]: 4.818109223763837e-05 mol + PO4[-3]: 4.527680670726824e-05 mol + Ti[+4]: 4.428938517141246e-05 mol + Ni[+2]: 3.577063179164949e-05 mol + Co[+2]: 3.229843554214225e-05 mol + Mo[+6]: 1.944288096727121e-05 mol + Cr[+3]: 1.854850652260458e-05 mol + Zn[+2]: 1.4489596232934306e-05 mol + Be[+2]: 1.1556579749499068e-05 mol + CN[-1]: 3.5553129828499386e-06 mol + U[+6]: 6.721872565815641e-07 mol + Ag[+1]: 4.978297589094839e-07 mol + Sb[+3]: 4.804533508541392e-07 mol + As[+3]: 4.4713407081535905e-07 mol + Pb[+2]: 3.166023166023166e-07 mol + H[+1]: 2.114799584567165e-07 mol + Se[-2]: 1.355116514690983e-07 mol + Cd[+2]: 9.16280435188727e-08 mol + OH[-1]: 4.728580463593525e-08 mol + Th[+4]: 6.9385168967539216e-09 mol + Hg[+2]: 5.982352061418814e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.674730783580055 +pE: 8.5 +charge_balance: 0.046251394548277536 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Excavation_Ca2.yaml b/src/pyEQL/presets/Excavation_Ca2.yaml new file mode 100644 index 00000000..a007fcf6 --- /dev/null +++ b/src/pyEQL/presets/Excavation_Ca2.yaml @@ -0,0 +1,35 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34004320082022 mol + CO3[-2]: 0.00629073354119139 mol + SO4[-2]: 0.00621053354791563 mol + Ca[+2]: 0.0018463995209341783 mol + Na[+1]: 0.0015213288821661459 mol + Fe[+2]: 0.0009292237442922375 mol + F[-1]: 0.0008474396416642006 mol + Cl[-1]: 0.0007468338363467124 mol + Mg[+2]: 0.0006963587739148324 mol + NO3[-1]: 0.0006709147180303494 mol + Mn[+2]: 0.0002614763594154106 mol + K[+1]: 0.00012916162595304654 mol + Zn[+2]: 9.555259979513523e-05 mol + Cr[+3]: 2.5963485722967686e-06 mol + Cd[+2]: 1.2676695341203265e-06 mol + Cu[+2]: 1.2376860856702231e-06 mol + Ag[+1]: 9.502337111400766e-07 mol + Pb[+2]: 5.212355212355212e-07 mol + OH[-1]: 3.342488857462424e-07 mol + Ni[+2]: 2.0445228935451008e-07 mol + As[+3]: 1.922009140221245e-07 mol + H[+1]: 2.991782598668669e-08 mol + Hg[+2]: 6.2316167306445984e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.524069968170178 +pE: 8.5 +charge_balance: -0.017943723768227962 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Excavation_SO42.yaml b/src/pyEQL/presets/Excavation_SO42.yaml new file mode 100644 index 00000000..291a19c9 --- /dev/null +++ b/src/pyEQL/presets/Excavation_SO42.yaml @@ -0,0 +1,44 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3397867542341 mol + CO3[-2]: 0.006332394028219148 mol + SO4[-2]: 0.00621053354791563 mol + Ca[+2]: 0.0018963022106891561 mol + Na[+1]: 0.0015941873775951177 mol + Sr[+2]: 0.0013581374115498744 mol + Fe[+2]: 0.0009292237442922375 mol + F[-1]: 0.0008474396416642006 mol + Cl[-1]: 0.0008025413928299439 mol + Mg[+2]: 0.0007179592676404032 mol + NO3[-1]: 0.0006709147180303494 mol + B[+3]: 0.0002025714549995375 mol + K[+1]: 0.00016624763736530743 mol + Zn[+2]: 9.211270620251036e-05 mol + Mn[+2]: 4.040915544046025e-05 mol + Cu[+2]: 1.1914046517483399e-05 mol + Te[+4]: 4.7021943573667714e-06 mol + Pb[+2]: 3.0668436293436296e-06 mol + Be[+2]: 2.441140225530288e-06 mol + Cr[+3]: 1.923221164664273e-06 mol + Ni[+2]: 1.6696936963951655e-06 mol + As[+3]: 1.3066992696365267e-06 mol + Cd[+2]: 1.2721174973979415e-06 mol + Sb[+3]: 1.0840998685939552e-06 mol + Tl[+1]: 9.137243600626861e-07 mol + Co[+2]: 6.787346248578581e-07 mol + CN[-1]: 6.053641024852598e-07 mol + Ag[+1]: 5.678225834861434e-07 mol + OH[-1]: 3.6508736979166593e-07 mol + Se[-2]: 1.5197568389057753e-07 mol + H[+1]: 2.739070378059481e-08 mol + Hg[+2]: 7.477940076773518e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.562396808779186 +pE: 8.5 +charge_balance: -0.014896227051798131 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/FGD_Ca2.yaml b/src/pyEQL/presets/FGD_Ca2.yaml new file mode 100644 index 00000000..e62b7f5c --- /dev/null +++ b/src/pyEQL/presets/FGD_Ca2.yaml @@ -0,0 +1,50 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.23818660998571 mol + Cl[-1]: 0.4118128226102163 mol + Mg[+2]: 0.11520263320304465 mol + Ca[+2]: 0.049902689754977796 mol + SO4[-2]: 0.02342222675630266 mol + Na[+1]: 0.014789187131851025 mol + B[+3]: 0.008241605771898992 mol + F[-1]: 0.00181594208928043 mol + Al[+3]: 0.0016344508982152708 mol + Fe[+2]: 0.001519384009311487 mol + Br[-1]: 0.0013766519823788547 mol + K[+1]: 0.0008363534987454698 mol + NH4[+1]: 0.00042686570804824803 mol + CaCO3(aq): 0.00041963533689224063 mol + Mn[+2]: 7.290030069326274e-05 mol + Ti[+4]: 5.43171704932417e-05 mol + Li[+1]: 2.5500648321567496e-05 mol + CN[-1]: 1.0762028488626842e-05 mol + Be[+2]: 8.876873547382866e-06 mol + Se[-2]: 6.585612968591693e-06 mol + Ba[+2]: 6.080377493136819e-06 mol + Zn[+2]: 5.243926676757022e-06 mol + Ni[+2]: 4.463874984240136e-06 mol + Sb[+3]: 3.102414586070955e-06 mol + V[+3]: 3.052521029023488e-06 mol + Cr[+3]: 2.057846646190772e-06 mol + Cu[+2]: 1.7310294904478647e-06 mol + Co[+2]: 1.3311682830024734e-06 mol + PO4[-3]: 1.3161862414903558e-06 mol + As[+3]: 9.029438773331054e-07 mol + Mo[+6]: 8.276005836981447e-07 mol + Cd[+2]: 5.426515198690519e-07 mol + Pb[+2]: 5.30888030888031e-07 mol + Hg[+2]: 3.285308340395832e-07 mol + H[+1]: 2.9409750538848083e-07 mol + Tl[+1]: 1.9326432247644497e-07 mol + Ag[+1]: 1.8541145583221006e-07 mol + OH[-1]: 3.400232853655371e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.531508659276039 +pE: 8.5 +charge_balance: -0.08246798159770194 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/FGD_Cl.yaml b/src/pyEQL/presets/FGD_Cl.yaml new file mode 100644 index 00000000..dc049c31 --- /dev/null +++ b/src/pyEQL/presets/FGD_Cl.yaml @@ -0,0 +1,50 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.239158591262154 mol + Cl[-1]: 0.4118128226102163 mol + Mg[+2]: 0.11520263320304465 mol + Ca[+2]: 0.049902689754977796 mol + SO4[-2]: 0.02342222675630266 mol + Na[+1]: 0.01522416322396429 mol + B[+3]: 0.008241605771898992 mol + F[-1]: 0.0018685780918682685 mol + Al[+3]: 0.001630744660350837 mol + Fe[+2]: 0.0015113259915838484 mol + K[+1]: 0.0012660396999358027 mol + NH4[+1]: 0.0007761194691786327 mol + CaCO3(aq): 0.0005794964176130943 mol + Br[-1]: 0.0005631758109731678 mol + Mn[+2]: 7.280928908191036e-05 mol + Ti[+4]: 5.43171704932417e-05 mol + Li[+1]: 2.2475147673245933e-05 mol + CN[-1]: 1.0762028488626842e-05 mol + Be[+2]: 8.876873547382866e-06 mol + Se[-2]: 6.788247213779129e-06 mol + Ba[+2]: 6.043968047070132e-06 mol + Zn[+2]: 5.289791924658685e-06 mol + Ni[+2]: 4.668327273594647e-06 mol + Sb[+3]: 3.3865801576872535e-06 mol + Cr[+3]: 3.2213954508126574e-06 mol + V[+3]: 3.0230754885505925e-06 mol + As[+3]: 2.729519924828087e-06 mol + Cu[+2]: 2.470651181821043e-06 mol + Co[+2]: 1.3286230281592572e-06 mol + PO4[-3]: 1.3161862414903558e-06 mol + Mo[+6]: 8.510527412966438e-07 mol + Cd[+2]: 5.426515198690519e-07 mol + Pb[+2]: 5.30888030888031e-07 mol + Hg[+2]: 3.2803230470113163e-07 mol + H[+1]: 2.533586748638045e-07 mol + Tl[+1]: 2.103890092781553e-07 mol + Ag[+1]: 1.8541145583221006e-07 mol + OH[-1]: 3.946973595980323e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.596264221110894 +pE: 8.5 +charge_balance: -0.08051232577781912 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/FGD_Mg2.yaml b/src/pyEQL/presets/FGD_Mg2.yaml new file mode 100644 index 00000000..e7a74235 --- /dev/null +++ b/src/pyEQL/presets/FGD_Mg2.yaml @@ -0,0 +1,50 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.23869297793485 mol + Cl[-1]: 0.4118128226102163 mol + Mg[+2]: 0.11725982308167043 mol + Ca[+2]: 0.051150256998852235 mol + SO4[-2]: 0.02342222675630266 mol + Na[+1]: 0.014136722993681126 mol + B[+3]: 0.008241605771898992 mol + F[-1]: 0.00181594208928043 mol + Al[+3]: 0.001630744660350837 mol + Fe[+2]: 0.0015337093741606233 mol + Br[-1]: 0.0013766519823788547 mol + K[+1]: 0.0008363534987454698 mol + NH4[+1]: 0.00042686570804824803 mol + CaCO3(aq): 0.00040464836057466064 mol + Mn[+2]: 7.426547486354857e-05 mol + Ti[+4]: 5.43171704932417e-05 mol + Li[+1]: 2.5500648321567496e-05 mol + CN[-1]: 1.0762028488626842e-05 mol + Be[+2]: 8.876873547382866e-06 mol + Se[-2]: 7.554457953394125e-06 mol + Ba[+2]: 6.043968047070132e-06 mol + Zn[+2]: 5.198061428855356e-06 mol + Ni[+2]: 4.6001765104764765e-06 mol + Sb[+3]: 3.9887894218134035e-06 mol + V[+3]: 3.003445128235329e-06 mol + Cr[+3]: 2.009766117074165e-06 mol + Cu[+2]: 1.746766122179209e-06 mol + Co[+2]: 1.3371072109699798e-06 mol + PO4[-3]: 1.3161862414903558e-06 mol + As[+3]: 9.676782129586126e-07 mol + Mo[+6]: 8.036272670419002e-07 mol + Cd[+2]: 5.426515198690519e-07 mol + Pb[+2]: 5.30888030888031e-07 mol + Hg[+2]: 3.285308340395832e-07 mol + H[+1]: 2.93411597707259e-07 mol + Tl[+1]: 2.1528177693578682e-07 mol + Ag[+1]: 1.8541145583221006e-07 mol + OH[-1]: 3.408181570919751e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.532522723755454 +pE: 8.5 +charge_balance: -0.07649001614122751 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Flotation_Na.yaml b/src/pyEQL/presets/Flotation_Na.yaml new file mode 100644 index 00000000..671d2db1 --- /dev/null +++ b/src/pyEQL/presets/Flotation_Na.yaml @@ -0,0 +1,44 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.354886366576814 mol + Si[+4]: 0.0676505670185683 mol + Na[+1]: 0.058286796343177565 mol + SO4[-2]: 0.006714371670140096 mol + CaCO3(aq): 0.003172243320554438 mol + Mg[+2]: 0.001245114174038264 mol + Ca[+2]: 0.0011070911722141823 mol + K[+1]: 0.0006151162582516375 mol + Cl[-1]: 0.0005923335119735988 mol + NH3(aq): 0.00045359742391894083 mol + NO3[-1]: 0.0003053790910073236 mol + S[-2]: 0.0002703882738188056 mol + OH[-1]: 7.886850906411465e-05 mol + Al[+3]: 5.7261375005500976e-05 mol + Sb[+3]: 4.315867279894875e-05 mol + W[+6]: 3.519364664926023e-05 mol + Fe[+2]: 2.8444802578565673e-05 mol + Cu[+2]: 2.6649985837031443e-05 mol + F[-1]: 1.3685360672838023e-05 mol + Mo[+6]: 1.3237440066708362e-05 mol + PO4[-3]: 7.075817234252152e-06 mol + Cr[+3]: 6.7312740763249555e-06 mol + Co[+2]: 6.023769795613491e-06 mol + Pb[+2]: 4.834700772200772e-06 mol + Zn[+2]: 4.433640630494275e-06 mol + Mn[+2]: 1.81113106591252e-06 mol + Ni[+2]: 9.370729928748378e-07 mol + As[+3]: 7.674689275188998e-07 mol + CN[-1]: 6.918446885545825e-07 mol + Cd[+2]: 7.116741244184288e-08 mol + Hg[+2]: 4.985293384515679e-09 mol + H[+1]: 1.2679331863457303e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 9.896903630969957 +pE: 8.5 +charge_balance: 0.31998765124345135 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Flotation_SO42.yaml b/src/pyEQL/presets/Flotation_SO42.yaml new file mode 100644 index 00000000..8003c07c --- /dev/null +++ b/src/pyEQL/presets/Flotation_SO42.yaml @@ -0,0 +1,48 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.35700857457563 mol + Si[+4]: 0.0676505670185683 mol + Na[+1]: 0.058286796343177565 mol + SO4[-2]: 0.005217951627376315 mol + CaCO3(aq): 0.003172243320554438 mol + Mg[+2]: 0.001245114174038264 mol + Ca[+2]: 0.0011070911722141823 mol + K[+1]: 0.0006151162582516375 mol + Cl[-1]: 0.0005923335119735988 mol + NH3(aq): 0.000314729086369647 mol + NO3[-1]: 0.0003053790910073236 mol + S[-2]: 0.0002703882738188056 mol + Cu[+2]: 0.00019902904982217604 mol + OH[-1]: 7.816492659528498e-05 mol + Al[+3]: 5.7261375005500976e-05 mol + F[-1]: 4.263516209614923e-05 mol + Fe[+2]: 4.011102157758081e-05 mol + Mo[+6]: 4.007713154054617e-05 mol + W[+6]: 3.519364664926023e-05 mol + Be[+2]: 2.380111719892031e-05 mol + Ni[+2]: 2.1365264237546302e-05 mol + Cr[+3]: 1.4741490227151653e-05 mol + Pb[+2]: 1.3272200772200774e-05 mol + Zn[+2]: 1.2001406534268982e-05 mol + Co[+2]: 1.1368804966369123e-05 mol + PO4[-3]: 7.7654988247931e-06 mol + CN[-1]: 3.8051457870502045e-06 mol + As[+3]: 3.5036624951949773e-06 mol + Mn[+2]: 2.5483251178668626e-06 mol + Ag[+1]: 2.4551721452661673e-06 mol + Se[-2]: 1.4349037487335363e-06 mol + Sb[+3]: 1.371550591327201e-06 mol + Hg[+2]: 3.624308290542899e-07 mol + Cd[+2]: 7.116741244184288e-08 mol + Tl[+1]: 3.96314180268153e-08 mol + H[+1]: 1.2793461768060068e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 9.893011924376506 +pE: 8.5 +charge_balance: 0.32351604283691693 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml b/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml new file mode 100644 index 00000000..8c3190a5 --- /dev/null +++ b/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml @@ -0,0 +1,25 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.35011172115908 mol + SO4[-2]: 0.038294617161808 mol + H[+1]: 0.0018915056403859259 mol + Zn[+2]: 0.0011698766982512776 mol + As[+3]: 0.0005459120710422594 mol + Fe[+2]: 4.737917038203476e-05 mol + Pb[+2]: 4.517099247557801e-05 mol + Cu[+2]: 1.792780830153139e-05 mol + Se[-2]: 1.3206706641593639e-05 mol + Cd[+2]: 8.718034313619585e-06 mol + Ni[+2]: 1.9888354995574904e-06 mol + Hg[+2]: 3.879605746704771e-08 mol + OH[-1]: 5.286793645489574e-12 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.7231923593224234 +pE: 8.5 +charge_balance: -0.07050420521811115 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_Na.yaml b/src/pyEQL/presets/Gas_Scrubber_Na.yaml new file mode 100644 index 00000000..5c1bab1c --- /dev/null +++ b/src/pyEQL/presets/Gas_Scrubber_Na.yaml @@ -0,0 +1,25 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.35011116279937 mol + SO4[-2]: 0.038294617161808 mol + H[+1]: 0.0018888706671992689 mol + Zn[+2]: 0.0011698766982512776 mol + As[+3]: 0.0005459120710422594 mol + Fe[+2]: 4.737917038203476e-05 mol + Pb[+2]: 4.517099247557801e-05 mol + Cu[+2]: 1.792780830153139e-05 mol + Se[-2]: 1.3206706641593639e-05 mol + Cd[+2]: 8.718034313619585e-06 mol + Ni[+2]: 1.9888354995574904e-06 mol + Hg[+2]: 3.879605746704771e-08 mol + OH[-1]: 5.2941687187231e-12 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.7237977776232163 +pE: 8.5 +charge_balance: -0.07050684019130518 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_SO42.yaml b/src/pyEQL/presets/Gas_Scrubber_SO42.yaml new file mode 100644 index 00000000..b48f7215 --- /dev/null +++ b/src/pyEQL/presets/Gas_Scrubber_SO42.yaml @@ -0,0 +1,25 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.301623998397226 mol + SO4[-2]: 0.038294617161808 mol + H[+1]: 0.011227226308669841 mol + Zn[+2]: 0.0002593676794439157 mol + As[+3]: 0.00024470023775964914 mol + Pb[+2]: 4.337520160304971e-05 mol + Fe[+2]: 1.700003740008228e-05 mol + Cu[+2]: 9.2917506451687e-06 mol + Cd[+2]: 7.882466567925635e-06 mol + Se[-2]: 6.86719999421796e-06 mol + Ni[+2]: 1.9888354995574904e-06 mol + Hg[+2]: 3.879605746704771e-08 mol + OH[-1]: 8.906919416310191e-13 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.9497275231352726 +pE: 8.5 +charge_balance: -0.06396375216811201 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Gasification_Na.yaml b/src/pyEQL/presets/Gasification_Na.yaml new file mode 100644 index 00000000..c9900c7b --- /dev/null +++ b/src/pyEQL/presets/Gasification_Na.yaml @@ -0,0 +1,33 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.29509097334088 mol + Na[+1]: 0.07612081611982145 mol + SO4[-2]: 0.03018864781923454 mol + NH3(aq): 0.023487245251466192 mol + Cl[-1]: 0.01974445039911996 mol + Al[+3]: 0.0005929980583093954 mol + Ca[+2]: 0.0002557512849942612 mol + Mg[+2]: 0.0001645751902900638 mol + Ni[+2]: 1.0554849437926581e-05 mol + NH4[+1]: 8.315565741199638e-06 mol + Sb[+3]: 2.874507227332457e-06 mol + As[+3]: 2.602720710716269e-06 mol + Mn[+2]: 2.1842786724573107e-06 mol + Be[+2]: 1.4868763191866298e-06 mol + Zn[+2]: 1.047256493754682e-06 mol + Ti[+4]: 5.953997534836109e-07 mol + V[+3]: 3.729768459900082e-07 mol + Cr[+3]: 3.269475979929264e-07 mol + OH[-1]: 2.8548073987585263e-07 mol + Cu[+2]: 1.1487741163881205e-07 mol + H[+1]: 3.502863276993297e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.4555768136403895 +pE: 8.5 +charge_balance: -0.0013215283458067005 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Gasification_SO42.yaml b/src/pyEQL/presets/Gasification_SO42.yaml new file mode 100644 index 00000000..5d37e9fc --- /dev/null +++ b/src/pyEQL/presets/Gasification_SO42.yaml @@ -0,0 +1,33 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.29456235712932 mol + Na[+1]: 0.07612081611982145 mol + SO4[-2]: 0.03018864781923454 mol + Cl[-1]: 0.020167545764815387 mol + NH3(aq): 0.017615433938599646 mol + Al[+3]: 0.0003520925971212034 mol + Ca[+2]: 0.0002557512849942612 mol + Mg[+2]: 0.00017074675992594118 mol + Ni[+2]: 7.41139548910099e-05 mol + NH4[+1]: 5.904051676251742e-05 mol + Mn[+2]: 4.00451089950507e-06 mol + As[+3]: 3.737239994874643e-06 mol + Sb[+3]: 2.874507227332457e-06 mol + Cr[+3]: 1.8655245297243448e-06 mol + Ba[+2]: 1.5728880700809017e-06 mol + Be[+2]: 1.4868763191866298e-06 mol + Zn[+2]: 1.047256493754682e-06 mol + OH[-1]: 8.388034289754252e-07 mol + Ti[+4]: 5.953997534836109e-07 mol + V[+3]: 2.5519468409842665e-07 mol + H[+1]: 1.1921744302136102e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.92366019716534 +pE: 8.5 +charge_balance: -0.002263507795512056 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Geothermal_Cl.yaml b/src/pyEQL/presets/Geothermal_Cl.yaml new file mode 100644 index 00000000..9c73950f --- /dev/null +++ b/src/pyEQL/presets/Geothermal_Cl.yaml @@ -0,0 +1,60 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.31874258505925 mol + Na[+1]: 0.025576594216260008 mol + Cl[-1]: 0.015908385750148083 mol + Si[+4]: 0.0034181339125171355 mol + HCO3[-1]: 0.0033269503959890423 mol + K[+1]: 0.0015857466948690864 mol + SO4[-2]: 0.0010930372486274576 mol + B[+3]: 0.0010082323559337711 mol + Li[+1]: 0.00036017864860971044 mol + Ca[+2]: 0.0002869404660911223 mol + F[-1]: 0.00015001260737533987 mol + CO3[-2]: 0.00011264162482565086 mol + NH4[+1]: 0.00010144990204263557 mol + Mg[+2]: 8.64019749022835e-05 mol + S[-2]: 4.346752222048964e-05 mol + Br[-1]: 1.626952342811374e-05 mol + Al[+3]: 1.5936822817065e-05 mol + NO3[-1]: 1.1289430351472223e-05 mol + Rb[+1]: 7.137190848483289e-06 mol + Sr[+2]: 5.249942935402877e-06 mol + As[+3]: 4.671549993593303e-06 mol + Cs[+1]: 3.762072908613315e-06 mol + Ag[+1]: 1.1078334485974551e-06 mol + NO2[-1]: 1.086826575083414e-06 mol + NH3(aq): 9.394898100586478e-07 mol + Ba[+2]: 5.461416910003131e-07 mol + Ni[+2]: 4.736478036712816e-07 mol + Mo[+6]: 4.6904315196998123e-07 mol + Mn[+2]: 3.6404644540955176e-07 mol + I[-1]: 3.112577515985056e-07 mol + Zn[+2]: 3.057683193444327e-07 mol + Cd[+2]: 2.579818701016804e-07 mol + Be[+2]: 2.2192183868457165e-07 mol + V[+3]: 1.963036031526359e-07 mol + OH[-1]: 1.647635742811149e-07 mol + Cu[+2]: 1.5736631731344226e-07 mol + Ti[+4]: 1.5668414565358182e-07 mol + Sb[+3]: 9.855453350854139e-08 mol + Se[-2]: 9.118541033434652e-08 mol + H[+1]: 6.069302662091007e-08 mol + W[+6]: 5.929068755439513e-08 mol + Cr[+3]: 3.846442329328546e-08 mol + Tl[+1]: 2.4463838288157596e-08 mol + Co[+2]: 1.6968365621446455e-08 mol + Pb[+2]: 9.652509652509653e-09 mol + Bi[+3]: 9.570275489950254e-09 mol + Hg[+2]: 3.7140435714641805e-09 mol + Au[+3]: 2.1323415548757414e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.21686120470783 +pE: 8.5 +charge_balance: 0.023248904836210112 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Geothermal_Na.yaml b/src/pyEQL/presets/Geothermal_Na.yaml new file mode 100644 index 00000000..5bb653c8 --- /dev/null +++ b/src/pyEQL/presets/Geothermal_Na.yaml @@ -0,0 +1,60 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.31820298906669 mol + Na[+1]: 0.025924575089950618 mol + Cl[-1]: 0.016528925619834708 mol + Si[+4]: 0.0034181339125171355 mol + HCO3[-1]: 0.003392506068816412 mol + K[+1]: 0.001602371458605617 mol + SO4[-2]: 0.0011242668843025278 mol + B[+3]: 0.0010914808990842662 mol + Li[+1]: 0.0003659415069874658 mol + Ca[+2]: 0.0003143869454563601 mol + F[-1]: 0.00014580172716831277 mol + CO3[-2]: 0.00012339003047881231 mol + Mg[+2]: 0.00010285949393128986 mol + NH4[+1]: 9.978678889439565e-05 mol + S[-2]: 4.346752222048964e-05 mol + Al[+3]: 3.6691754857893835e-05 mol + Br[-1]: 1.626952342811374e-05 mol + NO3[-1]: 1.3869871574665872e-05 mol + Rb[+1]: 7.137190848483289e-06 mol + Sr[+2]: 5.3640721296507644e-06 mol + As[+3]: 5.352261564088328e-06 mol + Cs[+1]: 3.912555824957848e-06 mol + Ag[+1]: 1.1078334485974551e-06 mol + NO2[-1]: 1.086826575083414e-06 mol + NH3(aq): 9.394898100586478e-07 mol + Ba[+2]: 5.534235802136506e-07 mol + Mo[+6]: 5.211590577444236e-07 mol + Ni[+2]: 4.736478036712816e-07 mol + Mn[+2]: 3.6404644540955176e-07 mol + Ti[+4]: 3.4679424237992777e-07 mol + I[-1]: 3.1519772313772715e-07 mol + Zn[+2]: 3.057683193444327e-07 mol + Cd[+2]: 2.579818701016804e-07 mol + Be[+2]: 2.2192183868457165e-07 mol + V[+3]: 1.963036031526359e-07 mol + OH[-1]: 1.5745969356066673e-07 mol + Cu[+2]: 1.5736631731344226e-07 mol + Sb[+3]: 9.855453350854139e-08 mol + Se[-2]: 9.118541033434652e-08 mol + H[+1]: 6.35083161529662e-08 mol + W[+6]: 5.929068755439513e-08 mol + Cr[+3]: 3.846442329328546e-08 mol + Tl[+1]: 2.4463838288157596e-08 mol + Co[+2]: 1.6968365621446455e-08 mol + Pb[+2]: 9.652509652509653e-09 mol + Bi[+3]: 9.570275489950254e-09 mol + Hg[+2]: 2.392940824567526e-09 mol + Au[+3]: 2.1323415548757414e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.19716940190696 +pE: 8.5 +charge_balance: 0.023252519567652133 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Leachate_Al3.yaml b/src/pyEQL/presets/Leachate_Al3.yaml new file mode 100644 index 00000000..b4c34597 --- /dev/null +++ b/src/pyEQL/presets/Leachate_Al3.yaml @@ -0,0 +1,27 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.403331833395185 mol + SO4[-2]: 0.2991694998886143 mol + Mg[+2]: 0.17843036412260851 mol + Al[+3]: 0.07560725243444791 mol + H[+1]: 0.05093601586662459 mol + Fe[+2]: 0.027594234040648227 mol + Zn[+2]: 0.0027519148740998943 mol + Cu[+2]: 0.00212444528373147 mol + As[+3]: 0.0008488873702643832 mol + Co[+2]: 0.0008153299681105021 mol + CN[-1]: 0.0007456548309977168 mol + Ni[+2]: 0.0005111307233862752 mol + Cr[+3]: 7.481330330544023e-05 mol + Cd[+2]: 4.723737000827321e-05 mol + OH[-1]: 1.9632473859331464e-13 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.292975027860988 +pE: 8.5 +charge_balance: 0.10599353334744145 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Leachate_Ca2.yaml b/src/pyEQL/presets/Leachate_Ca2.yaml new file mode 100644 index 00000000..6ff871a7 --- /dev/null +++ b/src/pyEQL/presets/Leachate_Ca2.yaml @@ -0,0 +1,24 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.38642580282233 mol + SO4[-2]: 0.3263496928044837 mol + Fe[+2]: 0.21129913152475605 mol + H[+1]: 0.04950237838490877 mol + Mg[+2]: 0.019954741822670232 mol + Zn[+2]: 0.00513690776498647 mol + Cu[+2]: 0.00212444528373147 mol + As[+3]: 0.0008488873702643832 mol + Cr[+3]: 7.481330330544023e-05 mol + Ni[+2]: 7.258056272085106e-05 mol + Cd[+2]: 4.723737000827321e-05 mol + OH[-1]: 2.0201049578354374e-13 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.3053739345082986 +pE: 8.5 +charge_balance: -0.12315581654580451 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Leachate_Fe2.yaml b/src/pyEQL/presets/Leachate_Fe2.yaml new file mode 100644 index 00000000..52788fbb --- /dev/null +++ b/src/pyEQL/presets/Leachate_Fe2.yaml @@ -0,0 +1,30 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.418227830043534 mol + Mg[+2]: 0.17843036412260851 mol + SO4[-2]: 0.12781248893950403 mol + Al[+3]: 0.11600524515677546 mol + H[+1]: 0.04973498593201916 mol + Fe[+2]: 0.030441400304414005 mol + Zn[+2]: 0.0022321087312143586 mol + Cu[+2]: 0.001754634438044881 mol + CN[-1]: 0.000522727098019018 mol + Ni[+2]: 0.0005111307233862752 mol + Co[+2]: 0.0005090509686433936 mol + As[+3]: 0.0004246238734890873 mol + Cr[+3]: 4.990758922303789e-05 mol + Be[+2]: 3.328827580268575e-05 mol + Cd[+2]: 2.477515545631655e-05 mol + Pb[+2]: 2.4155405405405404e-05 mol + Tl[+1]: 9.785535315263037e-09 mol + OH[-1]: 2.0106570480724807e-13 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.3033380005662742 +pE: 8.5 +charge_balance: 0.5709484368487405 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Leachate_SO42.yaml b/src/pyEQL/presets/Leachate_SO42.yaml new file mode 100644 index 00000000..1cf0c8ce --- /dev/null +++ b/src/pyEQL/presets/Leachate_SO42.yaml @@ -0,0 +1,30 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.41826484426411 mol + Mg[+2]: 0.17843036412260851 mol + SO4[-2]: 0.12781248893950403 mol + Al[+3]: 0.11600524515677546 mol + H[+1]: 0.04991204525942054 mol + Fe[+2]: 0.030441400304414005 mol + Zn[+2]: 0.0022321087312143586 mol + Cu[+2]: 0.001754634438044881 mol + CN[-1]: 0.000522727098019018 mol + Ni[+2]: 0.0005111307233862752 mol + Co[+2]: 0.0005090509686433936 mol + As[+3]: 0.0004246238734890873 mol + Cr[+3]: 4.990758922303789e-05 mol + Be[+2]: 3.328827580268575e-05 mol + Cd[+2]: 2.477515545631655e-05 mol + Pb[+2]: 2.4155405405405404e-05 mol + Tl[+1]: 9.785535315263037e-09 mol + OH[-1]: 2.0035243893582123e-13 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.3017946335664317 +pE: 8.5 +charge_balance: 0.5711254961761426 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Mine_Drainage_Ca2.yaml b/src/pyEQL/presets/Mine_Drainage_Ca2.yaml new file mode 100644 index 00000000..71c4a6c8 --- /dev/null +++ b/src/pyEQL/presets/Mine_Drainage_Ca2.yaml @@ -0,0 +1,67 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.37329460520063 mol + Mg[+2]: 0.026033737914009463 mol + SO4[-2]: 0.017517743638002715 mol + Ca[+2]: 0.00928813813064524 mol + Fe[+2]: 0.0052054794520547945 mol + Cl[-1]: 0.0029052548444419373 mol + Na[+1]: 0.0027794972286037663 mol + Zn[+2]: 0.002113623507468391 mol + K[+1]: 0.002051048255294987 mol + Al[+3]: 0.0015436480705366448 mol + Mn[+2]: 0.0009807411239333326 mol + Cu[+2]: 0.0007246718912284015 mol + Si[+4]: 0.0006337789962792188 mol + H[+1]: 0.00012242943761493394 mol + NH4[+1]: 2.2174841976532364e-05 mol + F[-1]: 1.4474900711655602e-05 mol + NH3(aq): 1.2917984888306407e-05 mol + Li[+1]: 9.436680593574414e-06 mol + Cd[+2]: 6.405067119765859e-06 mol + Sr[+2]: 5.8205889066423195e-06 mol + Ni[+2]: 3.7227354353300373e-06 mol + NO3[-1]: 3.54810668189127e-06 mol + As[+3]: 3.3368214239952166e-06 mol + NO2[-1]: 1.5215572051167796e-06 mol + Pb[+2]: 1.3030888030888034e-06 mol + Br[-1]: 5.631758109731678e-07 mol + PO4[-3]: 5.264744965961423e-07 mol + Co[+2]: 4.242091405361614e-07 mol + Be[+2]: 2.1637379271745738e-07 mol + Ba[+2]: 1.2087936094140265e-07 mol + Rb[+1]: 9.330999510926922e-08 mol + Cr[+3]: 8.654495240989229e-08 mol + I[-1]: 4.727965847065907e-08 mol + Sc[+3]: 4.4488030851203735e-08 mol + Se[-2]: 3.03951367781155e-08 mol + Ti[+4]: 2.9247707188668603e-08 mol + Y[+3]: 1.4453492093039998e-08 mol + Ce[+3]: 5.484741214422336e-09 mol + Mo[+6]: 5.211590577444236e-09 mol + V[+3]: 3.926072063052718e-09 mol + Nd[+3]: 3.514926304405097e-09 mol + La[+3]: 2.699677701677263e-09 mol + Ga[+3]: 2.0796580755274443e-09 mol + U[+6]: 1.9325383626719966e-09 mol + Cs[+1]: 8.050836024432494e-10 mol + Te[+4]: 7.836990595611286e-10 mol + Zr[+4]: 3.2886082609839514e-10 mol + Tl[+1]: 3.2781543306131177e-10 mol + W[+6]: 2.719756309834639e-10 mol + Pd[+2]: 1.8793459875963167e-10 mol + Sb[+3]: 1.64257555847569e-10 mol + In[+3]: 8.7094358027487e-11 mol + OH[-1]: 8.167970215996647e-11 mol + Au[+3]: 7.615505553127648e-11 mol + Th[+4]: 5.602529171291985e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 3.9121141454535002 +pE: 8.5 +charge_balance: 0.06292768113065468 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Mine_Drainage_SO42.yaml b/src/pyEQL/presets/Mine_Drainage_SO42.yaml new file mode 100644 index 00000000..9f988c18 --- /dev/null +++ b/src/pyEQL/presets/Mine_Drainage_SO42.yaml @@ -0,0 +1,67 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.36883393335133 mol + Mg[+2]: 0.019162723719399304 mol + SO4[-2]: 0.017517743638002715 mol + Ca[+2]: 0.008489695094565597 mol + Fe[+2]: 0.0035589578297072254 mol + Cl[-1]: 0.0029052548444419373 mol + K[+1]: 0.0024327784072453278 mol + Na[+1]: 0.0021988041456325567 mol + Zn[+2]: 0.002161399807365959 mol + Al[+3]: 0.0015436480705366448 mol + Mn[+2]: 0.0010626515741504817 mol + Cu[+2]: 0.0007411953545463129 mol + Si[+4]: 0.0006337789962792188 mol + H[+1]: 0.00012041145872223573 mol + NH4[+1]: 2.2174841976532364e-05 mol + F[-1]: 1.4474900711655602e-05 mol + NH3(aq): 1.2917984888306407e-05 mol + As[+3]: 1.0677828556784693e-05 mol + Li[+1]: 9.436680593574414e-06 mol + Cd[+2]: 6.405067119765859e-06 mol + Sr[+2]: 5.8205889066423195e-06 mol + Ni[+2]: 3.7227354353300373e-06 mol + NO3[-1]: 3.54810668189127e-06 mol + NO2[-1]: 1.5215572051167796e-06 mol + Pb[+2]: 1.3030888030888034e-06 mol + Br[-1]: 5.631758109731678e-07 mol + PO4[-3]: 5.264744965961423e-07 mol + Co[+2]: 4.242091405361614e-07 mol + Be[+2]: 2.1637379271745738e-07 mol + Ba[+2]: 1.2087936094140265e-07 mol + Rb[+1]: 9.330999510926922e-08 mol + Cr[+3]: 8.654495240989229e-08 mol + I[-1]: 4.727965847065907e-08 mol + Sc[+3]: 4.4488030851203735e-08 mol + Se[-2]: 3.03951367781155e-08 mol + Ti[+4]: 2.9247707188668603e-08 mol + Y[+3]: 1.4453492093039998e-08 mol + Ce[+3]: 5.484741214422336e-09 mol + Mo[+6]: 5.211590577444236e-09 mol + V[+3]: 3.926072063052718e-09 mol + Nd[+3]: 3.514926304405097e-09 mol + La[+3]: 2.699677701677263e-09 mol + Ga[+3]: 2.0796580755274443e-09 mol + U[+6]: 1.9325383626719966e-09 mol + Cs[+1]: 8.050836024432494e-10 mol + Te[+4]: 7.836990595611286e-10 mol + Zr[+4]: 3.2886082609839514e-10 mol + Tl[+1]: 3.2781543306131177e-10 mol + W[+6]: 2.719756309834639e-10 mol + Pd[+2]: 1.8793459875963167e-10 mol + Sb[+3]: 1.64257555847569e-10 mol + In[+3]: 8.7094358027487e-11 mol + OH[-1]: 8.304857449711598e-11 mol + Au[+3]: 7.615505553127648e-11 mol + Th[+4]: 5.602529171291985e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 3.919332182322035 +pE: 8.5 +charge_balance: 0.04440918596156106 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/PW_Unconv_Cl.yaml b/src/pyEQL/presets/PW_Unconv_Cl.yaml new file mode 100644 index 00000000..94b977ba --- /dev/null +++ b/src/pyEQL/presets/PW_Unconv_Cl.yaml @@ -0,0 +1,66 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.210636872605036 mol + Na[+1]: 0.12009689903247259 mol + Cl[-1]: 0.11282543085211405 mol + HCO3[-1]: 0.01770003166338998 mol + Sr[+2]: 0.003115727002967359 mol + Ca[+2]: 0.0029941613852986675 mol + Li[+1]: 0.0018441146808817175 mol + CO3[-2]: 0.0008795861947144507 mol + Mg[+2]: 0.0007817321538778029 mol + K[+1]: 0.0006905671090558925 mol + NH3(aq): 0.0006165401878509875 mol + SO4[-2]: 0.0005204939279178369 mol + Si[+4]: 0.0003827597870787417 mol + Br[-1]: 0.00021013272176611934 mol + I[-1]: 0.00019463459403754648 mol + F[-1]: 0.0001263264062108125 mol + NH4[+1]: 0.00010810235463559527 mol + S[-2]: 9.355995633868705e-05 mol + NO2[-1]: 6.3035941354838e-05 mol + Ba[+2]: 5.097322449336256e-05 mol + NO3[-1]: 4.0319394112400794e-05 mol + B[+3]: 3.237443344741467e-05 mol + PO4[-3]: 2.8429622816191688e-05 mol + Co[+2]: 8.484182810723227e-06 mol + Sn[+2]: 8.423890152472414e-06 mol + Al[+3]: 7.412475728867441e-06 mol + Ti[+4]: 5.013892660914618e-06 mol + Be[+2]: 4.438436773691433e-06 mol + U[+6]: 3.150877765226081e-06 mol + Rb[+1]: 1.5210406726275863e-06 mol + Mn[+2]: 1.456185781638207e-06 mol + Zn[+2]: 1.2230732773777309e-06 mol + Ni[+2]: 1.0980791707415146e-06 mol + Cr[+3]: 9.616105823321365e-07 mol + Sb[+3]: 8.21287779237845e-07 mol + Cs[+1]: 8.050836024432493e-07 mol + Cu[+2]: 5.193088471343594e-07 mol + Se[-2]: 5.065856129685918e-07 mol + Tl[+1]: 4.892767657631519e-07 mol + Mo[+6]: 4.700854700854701e-07 mol + As[+3]: 4.6715499935933035e-07 mol + Ag[+1]: 4.6352863958052516e-07 mol + OH[-1]: 2.648954101908632e-07 mol + Cd[+2]: 2.268461271583742e-07 mol + V[+3]: 1.472277023644769e-07 mol + Pb[+2]: 1.4478764478764479e-07 mol + Bi[+3]: 1.1005816813442792e-07 mol + Sc[+3]: 4.4488030851203735e-08 mol + H[+1]: 3.775074846632779e-08 mol + Zr[+4]: 1.0962027536613173e-08 mol + La[+3]: 1.5811112406156503e-09 mol + Ce[+3]: 1.339629307145508e-09 mol + Hg[+2]: 9.970586769031356e-10 mol + Nd[+3]: 5.634184218188878e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.42307443339708 +pE: 8.5 +charge_balance: 0.004146351308298693 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/PW_Unconv_Na.yaml b/src/pyEQL/presets/PW_Unconv_Na.yaml new file mode 100644 index 00000000..14d8dc05 --- /dev/null +++ b/src/pyEQL/presets/PW_Unconv_Na.yaml @@ -0,0 +1,66 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.21209145844651 mol + Na[+1]: 0.11720430801991936 mol + Cl[-1]: 0.11234592277099258 mol + HCO3[-1]: 0.017863920845458403 mol + Ca[+2]: 0.0029941613852986675 mol + Sr[+2]: 0.002394430495320703 mol + Li[+1]: 0.001584786053882726 mol + CO3[-2]: 0.000799881350932945 mol + Mg[+2]: 0.0007817321538778029 mol + K[+1]: 0.0006522022696638984 mol + NH3(aq): 0.0006165401878509875 mol + SO4[-2]: 0.0005100840493594802 mol + Si[+4]: 0.00034181339125171354 mol + I[-1]: 0.00019463459403754648 mol + Br[-1]: 0.0001652300260312375 mol + NH4[+1]: 0.00011087420988266182 mol + F[-1]: 0.00010658790524037306 mol + S[-2]: 9.355995633868705e-05 mol + NO2[-1]: 6.3035941354838e-05 mol + Ba[+2]: 4.394620140249186e-05 mol + NO3[-1]: 4.0319394112400794e-05 mol + B[+3]: 3.14494496346314e-05 mol + Co[+2]: 8.484182810723227e-06 mol + Sn[+2]: 8.423890152472414e-06 mol + Al[+3]: 7.412475728867441e-06 mol + Ti[+4]: 5.013892660914618e-06 mol + Be[+2]: 4.438436773691433e-06 mol + U[+6]: 2.730760729862604e-06 mol + PO4[-3]: 2.248046100465528e-06 mol + Mn[+2]: 1.456185781638207e-06 mol + Rb[+1]: 1.1256218716288475e-06 mol + Zn[+2]: 1.0120931370300722e-06 mol + Cr[+3]: 9.616105823321365e-07 mol + Sb[+3]: 8.21287779237845e-07 mol + Ni[+2]: 5.963191772839877e-07 mol + Se[-2]: 5.065856129685918e-07 mol + Cs[+1]: 5.041177697541842e-07 mol + Tl[+1]: 4.892767657631519e-07 mol + Mo[+6]: 4.79987481759433e-07 mol + Cu[+2]: 4.720989519403267e-07 mol + Ag[+1]: 4.6352863958052516e-07 mol + OH[-1]: 2.6536327665343336e-07 mol + As[+3]: 2.2690385683167474e-07 mol + Cd[+2]: 2.268461271583742e-07 mol + V[+3]: 1.472277023644769e-07 mol + Pb[+2]: 1.4478764478764479e-07 mol + Bi[+3]: 1.1245073700691549e-07 mol + H[+1]: 3.7684189485872544e-08 mol + Sc[+3]: 2.4468416968162055e-08 mol + Zr[+4]: 1.0962027536613173e-08 mol + La[+3]: 1.5811112406156503e-09 mol + Ce[+3]: 1.339629307145508e-09 mol + Hg[+2]: 9.970586769031356e-10 mol + Nd[+3]: 5.634184218188878e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.423840821127191 +pE: 8.5 +charge_balance: -3.0786384856567364e-05 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Petroleum_Refining_Na.yaml b/src/pyEQL/presets/Petroleum_Refining_Na.yaml new file mode 100644 index 00000000..076435f4 --- /dev/null +++ b/src/pyEQL/presets/Petroleum_Refining_Na.yaml @@ -0,0 +1,31 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.32903948457277 mol + Cl[-1]: 0.014364592093757931 mol + SO4[-2]: 0.010611496295124222 mol + NH3(aq): 0.003222755246463408 mol + S[-2]: 0.001113801644316233 mol + F[-1]: 0.0002734673630360682 mol + NH4[+1]: 2.8392122387387837e-05 mol + PO4[-3]: 1.9268048814546852e-05 mol + Zn[+2]: 1.0167734723050343e-05 mol + Se[-2]: 2.026844478216819e-06 mol + CN[-1]: 1.3187535649219368e-06 mol + OH[-1]: 1.0016581307037692e-06 mol + Cr[+3]: 4.997897053817498e-07 mol + Cu[+2]: 3.226006278916061e-07 mol + As[+3]: 2.934996716567719e-07 mol + Cd[+2]: 2.7577372321214114e-07 mol + Pb[+2]: 3.587394546332047e-08 mol + H[+1]: 9.98344614142348e-09 mol + Hg[+2]: 3.574455356697742e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 8.000719520649998 +pE: 8.5 +charge_balance: -0.03810044757127762 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Petroleum_Refining_SO42.yaml b/src/pyEQL/presets/Petroleum_Refining_SO42.yaml new file mode 100644 index 00000000..02bf29af --- /dev/null +++ b/src/pyEQL/presets/Petroleum_Refining_SO42.yaml @@ -0,0 +1,33 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3147581532156 mol + Cl[-1]: 0.014364592093757931 mol + SO4[-2]: 0.010611496295124222 mol + NH3(aq): 0.003222755246463408 mol + F[-1]: 0.0002734673630360682 mol + NH4[+1]: 2.8392122387387837e-05 mol + Fe[+2]: 2.82925955770436e-05 mol + Cd[+2]: 2.7266014891781055e-05 mol + PO4[-3]: 1.9268048814546852e-05 mol + Zn[+2]: 1.574800655108624e-05 mol + S[-2]: 1.054418992671137e-05 mol + Cu[+2]: 9.469517821735435e-06 mol + Mn[+2]: 6.634746467589081e-06 mol + Pb[+2]: 4.226269698359073e-06 mol + Se[-2]: 2.026844478216819e-06 mol + CN[-1]: 1.3187535649219368e-06 mol + OH[-1]: 9.955732922630507e-07 mol + Cr[+3]: 9.61114987470214e-07 mol + As[+3]: 4.5352648635373506e-07 mol + H[+1]: 1.0044463906086581e-08 mol + Hg[+2]: 3.574455356697742e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.998073237496258 +pE: 8.5 +charge_balance: -0.03573039212437606 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Plating_Al3.yaml b/src/pyEQL/presets/Plating_Al3.yaml new file mode 100644 index 00000000..5f1af332 --- /dev/null +++ b/src/pyEQL/presets/Plating_Al3.yaml @@ -0,0 +1,16 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34500899026378 mol + Al[+3]: 0.008524347088197557 mol + H[+1]: 0.002059128581668813 mol + OH[-1]: 4.856423289455551e-12 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.6863165331460896 +pE: 8.5 +charge_balance: 0.027632169841405062 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Plating_Na.yaml b/src/pyEQL/presets/Plating_Na.yaml new file mode 100644 index 00000000..33d29159 --- /dev/null +++ b/src/pyEQL/presets/Plating_Na.yaml @@ -0,0 +1,19 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.357477271173835 mol + SO4[-2]: 0.029116430327723795 mol + Ni[+2]: 0.007464212330517571 mol + Cu[+2]: 0.0013953671356182924 mol + H[+1]: 0.0007469769621036651 mol + Zn[+2]: 5.870751731413108e-05 mol + OH[-1]: 1.3387293728360267e-11 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 3.1266927922750156 +pE: 8.5 +charge_balance: -0.039649309739831225 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Plating_SO42.yaml b/src/pyEQL/presets/Plating_SO42.yaml new file mode 100644 index 00000000..ce4512b0 --- /dev/null +++ b/src/pyEQL/presets/Plating_SO42.yaml @@ -0,0 +1,30 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.35986598913664 mol + Fe[+2]: 0.007773345868027577 mol + Ni[+2]: 0.0049801170148602745 mol + Al[+3]: 0.004447485437320465 mol + SO4[-2]: 0.0034456698028160803 mol + Cr[+6]: 0.0022266093033900623 mol + H[+1]: 0.0016075926038234551 mol + Zn[+2]: 0.001606476173003715 mol + CN[-1]: 0.001518214733217001 mol + Cu[+2]: 0.0014653951468227742 mol + Cr[+3]: 0.0010177686403403333 mol + As[+3]: 0.0007745429889377696 mol + Sn[+2]: 0.00043576783758739787 mol + PO4[-3]: 0.0003849055044614397 mol + Cd[+2]: 6.760904181975073e-05 mol + Pb[+2]: 3.402509652509653e-05 mol + Ag[+1]: 2.3176431979026256e-05 mol + OH[-1]: 6.220481467889482e-12 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.7938240005678665 +pE: 8.5 +charge_balance: 0.056871017554777775 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Semiconductor_Ca2.yaml b/src/pyEQL/presets/Semiconductor_Ca2.yaml new file mode 100644 index 00000000..86c1ffdd --- /dev/null +++ b/src/pyEQL/presets/Semiconductor_Ca2.yaml @@ -0,0 +1,44 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34552279040532 mol + F[-1]: 0.0005895232289837917 mol + Ca[+2]: 0.00045910474574579563 mol + Mg[+2]: 0.00023879860111088256 mol + B[+3]: 2.3818333179169365e-05 mol + Al[+3]: 8.024004976499005e-06 mol + Fe[+2]: 1.6474169576506402e-06 mol + Cu[+2]: 7.710949548358671e-07 mol + Zn[+2]: 7.185555504594168e-07 mol + Co[+2]: 5.854086139399026e-07 mol + Ni[+2]: 3.748291971499351e-07 mol + Cr[+3]: 3.6541202128621186e-07 mol + Mo[+6]: 3.491765686887639e-07 mol + V[+3]: 2.944554047289538e-07 mol + Sn[+2]: 2.105972538118103e-07 mol + Pb[+2]: 1.930501930501931e-07 mol + Te[+4]: 1.5673981191222573e-07 mol + OH[-1]: 1.5288515735769838e-07 mol + Mn[+2]: 1.3651741702858192e-07 mol + Tl[+1]: 1.2231919144078798e-07 mol + Be[+2]: 1.1096091934228582e-07 mol + Ba[+2]: 1.0922833820006262e-07 mol + Ti[+4]: 1.0445609710238787e-07 mol + Au[+3]: 1.0154007404170197e-07 mol + H[+1]: 6.540857315928621e-08 mol + Pt[+2]: 5.1259970064177484e-08 mol + As[+3]: 4.004185708794259e-08 mol + Se[-2]: 3.7993920972644383e-08 mol + Sb[+3]: 3.2851511169513794e-08 mol + Ag[+1]: 2.7811718374831505e-08 mol + Cd[+2]: 1.779185311046072e-08 mol + Hg[+2]: 4.985293384515679e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.184365324584704 +pE: 8.5 +charge_balance: 0.0009173032843574314 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Semiconductor_F.yaml b/src/pyEQL/presets/Semiconductor_F.yaml new file mode 100644 index 00000000..bed8c3bd --- /dev/null +++ b/src/pyEQL/presets/Semiconductor_F.yaml @@ -0,0 +1,49 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34348772639197 mol + Si[+4]: 0.014242224635488064 mol + NH4[+1]: 0.0020012794883820456 mol + K[+1]: 0.0009105255215699915 mol + F[-1]: 0.0004737240232905469 mol + Ca[+2]: 0.00045660961125804675 mol + Mg[+2]: 0.00021147911952273195 mol + NO3[-1]: 6.902680272043016e-05 mol + B[+3]: 2.409582832300435e-05 mol + Al[+3]: 5.383310498089979e-06 mol + Ga[+3]: 2.1083430145002367e-06 mol + Fe[+2]: 1.4244784671859614e-06 mol + Cu[+2]: 7.868315865672112e-07 mol + Co[+2]: 6.957029904793047e-07 mol + Te[+4]: 6.837774294670847e-07 mol + Zn[+2]: 5.350945588527573e-07 mol + Mn[+2]: 4.468670117402248e-07 mol + As[+3]: 4.3712360654337337e-07 mol + Ni[+2]: 2.85381320557337e-07 mol + V[+3]: 2.748250444136902e-07 mol + Mo[+6]: 2.1852199291223683e-07 mol + Sn[+2]: 2.105972538118103e-07 mol + Cr[+3]: 1.923221164664273e-07 mol + OH[-1]: 1.5054211022092358e-07 mol + Tl[+1]: 1.2231919144078798e-07 mol + Be[+2]: 1.1096091934228582e-07 mol + Pb[+2]: 1.085907335907336e-07 mol + Au[+3]: 1.0154007404170197e-07 mol + Ba[+2]: 1.008541656047245e-07 mol + Ti[+4]: 6.747863872814257e-08 mol + H[+1]: 6.6426596420927e-08 mol + Se[-2]: 5.699088145896658e-08 mol + Pt[+2]: 5.1259970064177484e-08 mol + Sb[+3]: 4.9277266754270694e-08 mol + Ag[+1]: 2.7811718374831505e-08 mol + Cd[+2]: 1.779185311046072e-08 mol + Hg[+2]: 4.985293384515679e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.17765799945486 +pE: 8.5 +charge_balance: 0.06078588487939825 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Semiconductor_SO42.yaml b/src/pyEQL/presets/Semiconductor_SO42.yaml new file mode 100644 index 00000000..44abefc9 --- /dev/null +++ b/src/pyEQL/presets/Semiconductor_SO42.yaml @@ -0,0 +1,49 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34439055790533 mol + Si[+4]: 0.014242224635488064 mol + NH4[+1]: 0.0020012794883820456 mol + K[+1]: 0.0009105255215699915 mol + Ca[+2]: 0.0008912994660412196 mol + F[-1]: 0.0004553014223848034 mol + Mg[+2]: 0.0003925118288418021 mol + NO3[-1]: 6.902680272043016e-05 mol + B[+3]: 2.395708075108686e-05 mol + Al[+3]: 5.475966444700822e-06 mol + Ga[+3]: 2.1083430145002367e-06 mol + Fe[+2]: 1.5498254096159013e-06 mol + V[+3]: 1.2563430601768697e-06 mol + Ni[+2]: 1.235232581516832e-06 mol + Cu[+2]: 8.655147452239324e-07 mol + Te[+4]: 6.935736677115987e-07 mol + Zn[+2]: 6.26825054656087e-07 mol + Mn[+2]: 4.8327165628118e-07 mol + As[+3]: 4.4046042796736856e-07 mol + Cr[+3]: 3.942603387561759e-07 mol + Pt[+2]: 2.5629985032088744e-07 mol + Sn[+2]: 2.105972538118103e-07 mol + Co[+2]: 1.7816783902518775e-07 mol + Mo[+6]: 1.6640608713779446e-07 mol + OH[-1]: 1.4774680335325091e-07 mol + Tl[+1]: 1.2231919144078798e-07 mol + Ba[+2]: 1.1177699942473074e-07 mol + Be[+2]: 1.1096091934228582e-07 mol + Pb[+2]: 1.085907335907336e-07 mol + Au[+3]: 1.0154007404170197e-07 mol + Ti[+4]: 7.792424843838135e-08 mol + H[+1]: 6.768335945713012e-08 mol + Sb[+3]: 5.749014454664914e-08 mol + Se[-2]: 5.699088145896658e-08 mol + Ag[+1]: 4.6352863958052514e-08 mol + Cd[+2]: 2.22398163880759e-08 mol + Hg[+2]: 4.985293384515679e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.169518093268609 +pE: 8.5 +charge_balance: 0.06204096000067359 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Smelting&Refining_Ca2.yaml b/src/pyEQL/presets/Smelting&Refining_Ca2.yaml new file mode 100644 index 00000000..5065a47e --- /dev/null +++ b/src/pyEQL/presets/Smelting&Refining_Ca2.yaml @@ -0,0 +1,38 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.342878894862515 mol + CO3[-2]: 0.0031695298530717946 mol + SO4[-2]: 0.0026024696395891846 mol + CaCO3(aq): 0.0018583850633799228 mol + Ca[+2]: 0.001397275313139378 mol + Cl[-1]: 0.0003948890079823992 mol + Mg[+2]: 0.0003149557704176096 mol + Na[+1]: 8.699521842265308e-05 mol + NH4[+1]: 2.6609810371838836e-05 mol + F[-1]: 1.342218065989883e-05 mol + K[+1]: 1.2788279797331341e-05 mol + As[+3]: 1.2573143125613976e-05 mol + Al[+3]: 4.4474854373204645e-06 mol + NO3[-1]: 4.031939411240079e-06 mol + Zn[+2]: 3.5392682964118087e-06 mol + Se[-2]: 3.4257852077001016e-06 mol + Cu[+2]: 1.337613697164259e-06 mol + CN[-1]: 1.056984940847279e-06 mol + Pb[+2]: 7.239382239382239e-07 mol + Fe[+2]: 5.819679469961501e-07 mol + Ni[+2]: 5.196495687760464e-07 mol + Cd[+2]: 4.492442910391332e-07 mol + OH[-1]: 3.822326042751908e-07 mol + H[+1]: 2.6162080074154104e-08 mol + Te[+4]: 7.836990595611285e-09 mol + Hg[+2]: 4.985293384515678e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.5823277294297995 +pE: 8.5 +charge_balance: -0.008348353668791633 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Smelting&Refining_SO42.yaml b/src/pyEQL/presets/Smelting&Refining_SO42.yaml new file mode 100644 index 00000000..a7a741f0 --- /dev/null +++ b/src/pyEQL/presets/Smelting&Refining_SO42.yaml @@ -0,0 +1,43 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.343070595202136 mol + CO3[-2]: 0.0031695298530717946 mol + SO4[-2]: 0.0026024696395891846 mol + CaCO3(aq): 0.0018583850633799228 mol + Ca[+2]: 0.001397275313139378 mol + Cl[-1]: 0.0003948890079823992 mol + Mg[+2]: 0.0003149557704176096 mol + Na[+1]: 8.699521842265308e-05 mol + Fe[+2]: 6.713224102426358e-05 mol + Ni[+2]: 4.357389416867996e-05 mol + Zn[+2]: 3.8259260957972144e-05 mol + NH4[+1]: 2.6609810371838836e-05 mol + Cr[+3]: 1.5578091433780613e-05 mol + F[-1]: 1.342218065989883e-05 mol + K[+1]: 1.2788279797331341e-05 mol + Be[+2]: 1.1096091934228583e-05 mol + Cu[+2]: 1.0779592735970794e-05 mol + Ag[+1]: 7.509163961204508e-06 mol + Pb[+2]: 6.515444015444017e-06 mol + Tl[+1]: 5.7245381594288765e-06 mol + CN[-1]: 4.804477003851268e-06 mol + Al[+3]: 4.4474854373204645e-06 mol + NO3[-1]: 4.031939411240079e-06 mol + As[+3]: 4.00418570879426e-06 mol + Se[-2]: 2.786220871327255e-06 mol + Te[+4]: 7.836990595611286e-07 mol + Cd[+2]: 2.001583474926831e-07 mol + OH[-1]: 1.4987033661747382e-07 mol + H[+1]: 6.672434469486654e-08 mol + Sb[+3]: 2.2996057818659658e-08 mol + Hg[+2]: 3.863602372999651e-09 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.175715682760401 +pE: 8.5 +charge_balance: -0.007972298834563261 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Tailing_Ca2.yaml b/src/pyEQL/presets/Tailing_Ca2.yaml new file mode 100644 index 00000000..a7cd68b9 --- /dev/null +++ b/src/pyEQL/presets/Tailing_Ca2.yaml @@ -0,0 +1,44 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.18529804804084 mol + HCO3[-1]: 0.07187101819440421 mol + SO4[-2]: 0.04588055663126297 mol + CO3[-2]: 0.011664936367772114 mol + Cl[-1]: 0.007485999153866953 mol + Ca[+2]: 0.006998852238135635 mol + Mg[+2]: 0.002972639374614277 mol + Na[+1]: 0.0011744354487058166 mol + Fe[+2]: 0.00047094636941534605 mol + NO3[-1]: 0.0004618297374342606 mol + F[-1]: 0.00042016625522086747 mol + S[-2]: 0.00015364527127605926 mol + NH3(aq): 4.403858484649911e-05 mol + K[+1]: 1.2788279797331341e-05 mol + PO4[-3]: 5.126179141238666e-06 mol + OH[-1]: 4.374037297916524e-07 mol + Se[-2]: 2.0184570553541665e-07 mol + Zn[+2]: 1.8594192871486033e-07 mol + Cu[+2]: 1.2692100498020804e-07 mol + CN[-1]: 1.231364898281765e-07 mol + Mn[+2]: 1.1765802810621763e-07 mol + As[+3]: 8.064985683635428e-08 mol + Ni[+2]: 7.372994376728048e-08 mol + Cr[+3]: 6.273490165428754e-08 mol + Co[+2]: 5.2175345520920766e-08 mol + Cd[+2]: 3.3209920991342485e-08 mol + Ag[+1]: 3.1679871584148065e-08 mol + Tl[+1]: 2.9226922746954376e-08 mol + Pb[+2]: 2.907028807550483e-08 mol + H[+1]: 2.2862173591348385e-08 mol + U[+6]: 1.3267495916246477e-08 mol + Hg[+2]: 6.050083722034997e-10 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.640882481996147 +pE: 8.5 +charge_balance: -0.17357970080661334 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Tailing_SO42.yaml b/src/pyEQL/presets/Tailing_SO42.yaml new file mode 100644 index 00000000..4cc9ea14 --- /dev/null +++ b/src/pyEQL/presets/Tailing_SO42.yaml @@ -0,0 +1,36 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.33011606593752 mol + SO4[-2]: 0.04588055663126297 mol + Na[+1]: 0.027355078408345532 mol + CO3[-2]: 0.011664936367772114 mol + Ca[+2]: 0.007048754927890613 mol + NH4[+1]: 0.005608724414945219 mol + Mg[+2]: 0.004155523554824111 mol + K[+1]: 0.0023504814712232798 mol + Cl[-1]: 0.0006205398696866273 mol + Al[+3]: 0.0006061139630793959 mol + F[-1]: 6.84268033641901e-05 mol + Fe[+2]: 3.5680251655582756e-05 mol + Sr[+2]: 3.4465012690498815e-05 mol + Mn[+2]: 2.3323870411142152e-05 mol + Zn[+2]: 7.217403554263933e-06 mol + Ba[+2]: 2.0194877030597487e-06 mol + Ni[+2]: 1.759043282133229e-06 mol + Cu[+2]: 1.4918481375889309e-06 mol + Be[+2]: 6.629735627576875e-07 mol + Cd[+2]: 5.810216209216265e-07 mol + Pb[+2]: 5.662310821718156e-07 mol + OH[-1]: 4.3534923903909675e-07 mol + As[+3]: 4.0041857087942596e-07 mol + H[+1]: 2.2970064268567483e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.638837789678933 +pE: 8.5 +charge_balance: -0.05602244635800122 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Tanning_Cl.yaml b/src/pyEQL/presets/Tanning_Cl.yaml new file mode 100644 index 00000000..26d0bb26 --- /dev/null +++ b/src/pyEQL/presets/Tanning_Cl.yaml @@ -0,0 +1,34 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.311270025736356 mol + Na[+1]: 0.035233063461174496 mol + Cl[-1]: 0.025699517671283104 mol + K[+1]: 0.010050692741116621 mol + SO4[-2]: 0.003237472231648945 mol + NH3(aq): 0.0016852098467926993 mol + Mg[+2]: 0.0008506480148117672 mol + Ca[+2]: 0.0003493188282848445 mol + PO4[-3]: 0.0001450437238122372 mol + Fe[+2]: 0.00010372459486077536 mol + Al[+3]: 9.108079551845869e-05 mol + Ni[+2]: 8.49328885360194e-05 mol + S[-2]: 6.237330422579138e-05 mol + Cr[+3]: 2.42133544631232e-05 mol + Mn[+2]: 1.2900895909200991e-05 mol + Zn[+2]: 1.1382225687596509e-05 mol + Cu[+2]: 6.137286375224248e-06 mol + SCN[-1]: 3.4433838822087243e-06 mol + Cd[+2]: 3.113574294330626e-06 mol + OH[-1]: 8.081993121458232e-07 mol + Pb[+2]: 4.826254826254827e-07 mol + H[+1]: 1.237318548743791e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.907518476481041 +pE: 8.5 +charge_balance: 0.01573634139624247 +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/Tanning_Na.yaml b/src/pyEQL/presets/Tanning_Na.yaml new file mode 100644 index 00000000..c2b05ee1 --- /dev/null +++ b/src/pyEQL/presets/Tanning_Na.yaml @@ -0,0 +1,34 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.30826768823345 mol + Na[+1]: 0.05154466691542195 mol + Cl[-1]: 0.023862578625222123 mol + SO4[-2]: 0.003237472231648945 mol + Mg[+2]: 0.0017624974285126518 mol + NH3(aq): 0.0016793380354798329 mol + K[+1]: 0.001146597166628728 mol + Ca[+2]: 0.00021208643145865562 mol + PO4[-3]: 0.00014222708525544786 mol + Fe[+2]: 0.00010126242277733009 mol + Al[+3]: 9.108079551845869e-05 mol + Ni[+2]: 8.322911945806513e-05 mol + S[-2]: 6.237330422579138e-05 mol + Cr[+3]: 3.133888887820433e-05 mol + Mn[+2]: 2.1751775113220718e-05 mol + Zn[+2]: 1.6664373404271586e-05 mol + Cd[+2]: 6.138189323108948e-06 mol + Cu[+2]: 6.137286375224248e-06 mol + SCN[-1]: 3.4433838822087243e-06 mol + OH[-1]: 8.487088308044338e-07 mol + Pb[+2]: 4.826254826254827e-07 mol + H[+1]: 1.1782603923799961e-08 mol +volume: 1 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.928758721028643 +pE: 8.5 +charge_balance: 0.026585791176203945 +solvent: H2O(aq) +engine: native From b1f1b08745ca550402d3984e5193158c2ea55d8b Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Tue, 20 Jan 2026 09:27:13 -0500 Subject: [PATCH 3/8] minor correction --- src/pyEQL/solution.py | 30 ------------------------------ 1 file changed, 30 deletions(-) diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 4dc45274..92b3b522 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -2712,33 +2712,3 @@ def add_solvent(self, formula: str, amount: str): # pragma: no cover mw = self.get_property(formula, "molecular_weight") target_mol = quantity.to("moles", "chem", mw=mw, volume=self.volume, solvent_mass=self.solvent_mass) self.components[formula] = target_mol.to("moles").magnitude - - def to_phreeqc(self, units: str = "mol/L", charge_balance: bool = "False") -> str: - """Generate a PHREEQC input string representing the Solution. - - Returns: - A string that can be used as part of a PHREEQC input file to define - the solution. - """ - lines = ["SOLUTION 0"] - lines.append(f" temp {self.temperature.to('degC').magnitude:.2f}") - if charge_balance == "True": - lines.append(f" pH {self.pH:.2f} charge") - else: - lines.append(f" pH {self.pH:.2f}") - lines.append(f" pe {self.pE:.2f}") - lines.append(f" units {units}") - for solute, amount in self.components.items(): - amount = self.get_amount(solute, units).magnitude - if solute in ["H2O(aq)", "H[+1]", "OH[-1]"]: - continue - k = standardize_formula(solute) - spl = k.split("[") - el = spl[0] - chg = spl[1].split("]")[0] - if chg[-1] == "1": - chg = chg[0] - k = el + chg - lines.append(f" {k} {amount:.6e}") - lines.append("END") - return "\n".join(lines) From 5ea9fcf1146964918bb612bfc5aaba1eb8b2088b Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Mon, 2 Feb 2026 13:44:59 -0500 Subject: [PATCH 4/8] Updating ww industry presets --- pyproject.toml | 2 +- src/pyEQL/presets/Ash_Ca2.yaml | 53 ----- src/pyEQL/presets/Ash_SO42.yaml | 54 ----- .../presets/Battery_Manufacturing_K.yaml | 32 --- .../presets/Battery_Manufacturing_Na.yaml | 32 --- .../presets/Battery_Manufacturing_SO42.yaml | 33 --- src/pyEQL/presets/Battery_Recycling_F.yaml | 39 --- src/pyEQL/presets/Battery_Recycling_Na.yaml | 41 ---- src/pyEQL/presets/Battery_Recycling_SO42.yaml | 39 --- src/pyEQL/presets/CRL.yaml | 48 ++++ src/pyEQL/presets/CRL_Ca2.yaml | 43 ---- src/pyEQL/presets/CRL_SO42.yaml | 43 ---- src/pyEQL/presets/Coal_Washing_Ca2.yaml | 26 -- src/pyEQL/presets/Coal_Washing_Mg2.yaml | 35 --- src/pyEQL/presets/Coal_Washing_SO42.yaml | 36 --- src/pyEQL/presets/Drilling_Cl.yaml | 55 ----- src/pyEQL/presets/Drilling_Na.yaml | 55 ----- src/pyEQL/presets/Excavation_Ca2.yaml | 35 --- src/pyEQL/presets/Excavation_SO42.yaml | 44 ---- src/pyEQL/presets/FGD.yaml | 113 +++++++++ src/pyEQL/presets/FGD_Ca2.yaml | 50 ---- src/pyEQL/presets/FGD_Cl.yaml | 50 ---- src/pyEQL/presets/FGD_Mg2.yaml | 50 ---- src/pyEQL/presets/Flotation_Na.yaml | 44 ---- src/pyEQL/presets/Flotation_SO42.yaml | 48 ---- src/pyEQL/presets/Gas_Scrubber_Ca2.yaml | 25 -- src/pyEQL/presets/Gas_Scrubber_Na.yaml | 25 -- src/pyEQL/presets/Gas_Scrubber_SO42.yaml | 25 -- src/pyEQL/presets/Gasification_Na.yaml | 33 --- src/pyEQL/presets/Gasification_SO42.yaml | 33 --- src/pyEQL/presets/Geothermal_Cl.yaml | 60 ----- src/pyEQL/presets/Geothermal_Na.yaml | 60 ----- src/pyEQL/presets/Leachate_Al3.yaml | 27 --- src/pyEQL/presets/Leachate_Ca2.yaml | 24 -- src/pyEQL/presets/Leachate_Fe2.yaml | 30 --- src/pyEQL/presets/Leachate_SO42.yaml | 30 --- src/pyEQL/presets/Mine_Drainage_Ca2.yaml | 67 ------ src/pyEQL/presets/Mine_Drainage_SO42.yaml | 67 ------ src/pyEQL/presets/PW_Unconv_Cl.yaml | 66 ----- src/pyEQL/presets/PW_Unconv_Na.yaml | 66 ----- src/pyEQL/presets/Petroleum_Refining_Na.yaml | 31 --- .../presets/Petroleum_Refining_SO42.yaml | 33 --- src/pyEQL/presets/Plating_Al3.yaml | 16 -- src/pyEQL/presets/Plating_Na.yaml | 19 -- src/pyEQL/presets/Plating_SO42.yaml | 30 --- src/pyEQL/presets/Semiconductor_Ca2.yaml | 44 ---- src/pyEQL/presets/Semiconductor_F.yaml | 49 ---- src/pyEQL/presets/Semiconductor_SO42.yaml | 49 ---- src/pyEQL/presets/Smelting&Refining_Ca2.yaml | 38 --- src/pyEQL/presets/Smelting&Refining_SO42.yaml | 43 ---- src/pyEQL/presets/Tailing_Ca2.yaml | 44 ---- src/pyEQL/presets/Tailing_SO42.yaml | 36 --- src/pyEQL/presets/Tanning_Cl.yaml | 34 --- src/pyEQL/presets/Tanning_Na.yaml | 34 --- src/pyEQL/presets/ash.yaml | 89 +++++++ src/pyEQL/presets/batt_mfg.yaml | 106 +++++++++ src/pyEQL/presets/batt_recycling.yaml | 21 ++ src/pyEQL/presets/coal_washing.yaml | 88 +++++++ src/pyEQL/presets/drilling.yaml | 170 +++++++++++++ src/pyEQL/presets/excavation.yaml | 105 ++++++++ src/pyEQL/presets/flotation.yaml | 67 ++++++ src/pyEQL/presets/flue_gas.yaml | 50 ++++ src/pyEQL/presets/gasification.yaml | 52 ++++ src/pyEQL/presets/geothermal.yaml | 67 ++++++ src/pyEQL/presets/leachate.yaml | 58 +++++ src/pyEQL/presets/mine_drainage.yaml | 54 +++++ src/pyEQL/presets/mine_tailings.yaml | 225 ++++++++++++++++++ src/pyEQL/presets/plating.yaml | 114 +++++++++ src/pyEQL/presets/pw_conv.yaml | 62 +++++ src/pyEQL/presets/pw_unconv.yaml | 46 ++++ src/pyEQL/presets/refining.yaml | 110 +++++++++ src/pyEQL/presets/semiconductor.yaml | 63 +++++ src/pyEQL/presets/smelting.yaml | 87 +++++++ src/pyEQL/presets/tanning.yaml | 66 +++++ 74 files changed, 1862 insertions(+), 2076 deletions(-) delete mode 100644 src/pyEQL/presets/Ash_Ca2.yaml delete mode 100644 src/pyEQL/presets/Ash_SO42.yaml delete mode 100644 src/pyEQL/presets/Battery_Manufacturing_K.yaml delete mode 100644 src/pyEQL/presets/Battery_Manufacturing_Na.yaml delete mode 100644 src/pyEQL/presets/Battery_Manufacturing_SO42.yaml delete mode 100644 src/pyEQL/presets/Battery_Recycling_F.yaml delete mode 100644 src/pyEQL/presets/Battery_Recycling_Na.yaml delete mode 100644 src/pyEQL/presets/Battery_Recycling_SO42.yaml create mode 100644 src/pyEQL/presets/CRL.yaml delete mode 100644 src/pyEQL/presets/CRL_Ca2.yaml delete mode 100644 src/pyEQL/presets/CRL_SO42.yaml delete mode 100644 src/pyEQL/presets/Coal_Washing_Ca2.yaml delete mode 100644 src/pyEQL/presets/Coal_Washing_Mg2.yaml delete mode 100644 src/pyEQL/presets/Coal_Washing_SO42.yaml delete mode 100644 src/pyEQL/presets/Drilling_Cl.yaml delete mode 100644 src/pyEQL/presets/Drilling_Na.yaml delete mode 100644 src/pyEQL/presets/Excavation_Ca2.yaml delete mode 100644 src/pyEQL/presets/Excavation_SO42.yaml create mode 100644 src/pyEQL/presets/FGD.yaml delete mode 100644 src/pyEQL/presets/FGD_Ca2.yaml delete mode 100644 src/pyEQL/presets/FGD_Cl.yaml delete mode 100644 src/pyEQL/presets/FGD_Mg2.yaml delete mode 100644 src/pyEQL/presets/Flotation_Na.yaml delete mode 100644 src/pyEQL/presets/Flotation_SO42.yaml delete mode 100644 src/pyEQL/presets/Gas_Scrubber_Ca2.yaml delete mode 100644 src/pyEQL/presets/Gas_Scrubber_Na.yaml delete mode 100644 src/pyEQL/presets/Gas_Scrubber_SO42.yaml delete mode 100644 src/pyEQL/presets/Gasification_Na.yaml delete mode 100644 src/pyEQL/presets/Gasification_SO42.yaml delete mode 100644 src/pyEQL/presets/Geothermal_Cl.yaml delete mode 100644 src/pyEQL/presets/Geothermal_Na.yaml delete mode 100644 src/pyEQL/presets/Leachate_Al3.yaml delete mode 100644 src/pyEQL/presets/Leachate_Ca2.yaml delete mode 100644 src/pyEQL/presets/Leachate_Fe2.yaml delete mode 100644 src/pyEQL/presets/Leachate_SO42.yaml delete mode 100644 src/pyEQL/presets/Mine_Drainage_Ca2.yaml delete mode 100644 src/pyEQL/presets/Mine_Drainage_SO42.yaml delete mode 100644 src/pyEQL/presets/PW_Unconv_Cl.yaml delete mode 100644 src/pyEQL/presets/PW_Unconv_Na.yaml delete mode 100644 src/pyEQL/presets/Petroleum_Refining_Na.yaml delete mode 100644 src/pyEQL/presets/Petroleum_Refining_SO42.yaml delete mode 100644 src/pyEQL/presets/Plating_Al3.yaml delete mode 100644 src/pyEQL/presets/Plating_Na.yaml delete mode 100644 src/pyEQL/presets/Plating_SO42.yaml delete mode 100644 src/pyEQL/presets/Semiconductor_Ca2.yaml delete mode 100644 src/pyEQL/presets/Semiconductor_F.yaml delete mode 100644 src/pyEQL/presets/Semiconductor_SO42.yaml delete mode 100644 src/pyEQL/presets/Smelting&Refining_Ca2.yaml delete mode 100644 src/pyEQL/presets/Smelting&Refining_SO42.yaml delete mode 100644 src/pyEQL/presets/Tailing_Ca2.yaml delete mode 100644 src/pyEQL/presets/Tailing_SO42.yaml delete mode 100644 src/pyEQL/presets/Tanning_Cl.yaml delete mode 100644 src/pyEQL/presets/Tanning_Na.yaml create mode 100644 src/pyEQL/presets/ash.yaml create mode 100644 src/pyEQL/presets/batt_mfg.yaml create mode 100644 src/pyEQL/presets/batt_recycling.yaml create mode 100644 src/pyEQL/presets/coal_washing.yaml create mode 100644 src/pyEQL/presets/drilling.yaml create mode 100644 src/pyEQL/presets/excavation.yaml create mode 100644 src/pyEQL/presets/flotation.yaml create mode 100644 src/pyEQL/presets/flue_gas.yaml create mode 100644 src/pyEQL/presets/gasification.yaml create mode 100644 src/pyEQL/presets/geothermal.yaml create mode 100644 src/pyEQL/presets/leachate.yaml create mode 100644 src/pyEQL/presets/mine_drainage.yaml create mode 100644 src/pyEQL/presets/mine_tailings.yaml create mode 100644 src/pyEQL/presets/plating.yaml create mode 100644 src/pyEQL/presets/pw_conv.yaml create mode 100644 src/pyEQL/presets/pw_unconv.yaml create mode 100644 src/pyEQL/presets/refining.yaml create mode 100644 src/pyEQL/presets/semiconductor.yaml create mode 100644 src/pyEQL/presets/smelting.yaml create mode 100644 src/pyEQL/presets/tanning.yaml diff --git a/pyproject.toml b/pyproject.toml index 8adb6b0c..e94febf8 100644 --- a/pyproject.toml +++ b/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,Te" +ignore-words-list = "nd,formate,Te,CaCl,CaF" skip = "tests/test_files/*,src/pyEQL/database/*" diff --git a/src/pyEQL/presets/Ash_Ca2.yaml b/src/pyEQL/presets/Ash_Ca2.yaml deleted file mode 100644 index b28b5360..00000000 --- a/src/pyEQL/presets/Ash_Ca2.yaml +++ /dev/null @@ -1,53 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34534669486581 mol - Ca[+2]: 0.001422226658016867 mol - SO4[-2]: 0.0012700051841195222 mol - Na[+1]: 0.0011223529338524945 mol - CaCO3(aq): 0.00043462231320982067 mol - K[+1]: 0.00027368837008258666 mol - Cl[-1]: 0.0002256508617042281 mol - Si[+4]: 0.00021363336953232097 mol - Mg[+2]: 0.00020983336761983129 mol - B[+3]: 5.5499028766996575e-05 mol - Al[+3]: 5.188733010207208e-05 mol - CO3[-2]: 4.9992584433309065e-05 mol - S[-2]: 2.3389989084671763e-05 mol - F[-1]: 1.4211720698716409e-05 mol - Br[-1]: 9.261113336003204e-06 mol - Fe[+2]: 8.7742859700958e-06 mol - NH3(aq): 5.284630181579893e-06 mol - Sr[+2]: 2.9388267518831317e-06 mol - Mo[+6]: 1.5322076297686055e-06 mol - Ba[+2]: 1.4563778426675018e-06 mol - Mn[+2]: 1.0921393362286553e-06 mol - PO4[-3]: 1.0529489931922846e-06 mol - Zn[+2]: 7.185555504594168e-07 mol - V[+3]: 6.281715300884348e-07 mol - CN[-1]: 5.765372404621522e-07 mol - Ni[+2]: 4.0890457870902015e-07 mol - As[+3]: 4.0041857087942596e-07 mol - Ti[+4]: 3.342595107276412e-07 mol - Cu[+2]: 3.147326346268845e-07 mol - OH[-1]: 2.3592975060207538e-07 mol - Cr[+3]: 2.1155432811307e-07 mol - Se[-2]: 1.5197568389057753e-07 mol - Sb[+3]: 1.1095597897503285e-07 mol - Pb[+2]: 5.791505791505792e-08 mol - H[+1]: 4.2385498117472404e-08 mol - Co[+2]: 3.393673124289291e-08 mol - Be[+2]: 2.191478157010145e-08 mol - Cd[+2]: 1.779185311046072e-08 mol - Ag[+1]: 9.734101431191028e-09 mol - Tl[+1]: 5.161869878801253e-09 mol - Hg[+2]: 2.4926466922578395e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.372782708616182 -pE: 8.5 -charge_balance: 0.002942996047578111 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Ash_SO42.yaml b/src/pyEQL/presets/Ash_SO42.yaml deleted file mode 100644 index c48372f9..00000000 --- a/src/pyEQL/presets/Ash_SO42.yaml +++ /dev/null @@ -1,54 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.345378971980736 mol - Ca[+2]: 0.001422226658016867 mol - SO4[-2]: 0.0012491854270028084 mol - Na[+1]: 0.0011223529338524945 mol - CaCO3(aq): 0.0004995658772526674 mol - K[+1]: 0.00027368837008258666 mol - Mg[+2]: 0.0002180621271343345 mol - Si[+4]: 0.00021363336953232097 mol - Cl[-1]: 0.0001974445039911996 mol - NH4[+1]: 5.321962074367767e-05 mol - Al[+3]: 5.188733010207208e-05 mol - CO3[-2]: 4.9992584433309065e-05 mol - B[+3]: 4.957635741374526e-05 mol - S[-2]: 2.3389989084671763e-05 mol - F[-1]: 1.842260090574349e-05 mol - Fe[+2]: 1.0923090697466202e-05 mol - Br[-1]: 9.261113336003204e-06 mol - NH3(aq): 5.284630181579893e-06 mol - Sr[+2]: 2.9388267518831317e-06 mol - Mo[+6]: 1.4905149051490515e-06 mol - Ba[+2]: 1.4563778426675018e-06 mol - Mn[+2]: 1.0921393362286553e-06 mol - PO4[-3]: 1.0529489931922846e-06 mol - Zn[+2]: 9.173049580332981e-07 mol - V[+3]: 8.31345759351413e-07 mol - CN[-1]: 5.765372404621522e-07 mol - Ni[+2]: 5.281684141658177e-07 mol - As[+3]: 4.0041857087942596e-07 mol - Ti[+4]: 3.5515073014811875e-07 mol - Cu[+2]: 3.147326346268845e-07 mol - OH[-1]: 2.4609337967431354e-07 mol - Cr[+3]: 2.2117043393639137e-07 mol - Se[-2]: 1.709726443768997e-07 mol - Sb[+3]: 1.3469119579500574e-07 mol - Be[+2]: 7.554774193418976e-08 mol - Pb[+2]: 7.239382239382239e-08 mol - Co[+2]: 4.242091405361613e-08 mol - H[+1]: 4.0634981783070575e-08 mol - Ag[+1]: 1.8541145583221006e-08 mol - Cd[+2]: 1.779185311046072e-08 mol - Hg[+2]: 1.2961762799740764e-08 mol - Tl[+1]: 5.822393512581018e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.391099930608178 -pE: 8.5 -charge_balance: 0.0030661504757058854 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_K.yaml b/src/pyEQL/presets/Battery_Manufacturing_K.yaml deleted file mode 100644 index 0348b569..00000000 --- a/src/pyEQL/presets/Battery_Manufacturing_K.yaml +++ /dev/null @@ -1,32 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.344651247349894 mol - Al[+3]: 0.00011600524515677545 mol - NH3(aq): 6.458992444153205e-05 mol - Zn[+2]: 5.3108134966136154e-05 mol - OH[-1]: 5.1864826762162844e-05 mol - SO4[-2]: 3.643457495424858e-05 mol - Mn[+2]: 1.0630156205958912e-05 mol - Fe[+2]: 9.347300564061242e-06 mol - Sb[+3]: 7.30946123521682e-06 mol - As[+3]: 3.2901059240592834e-06 mol - Ag[+1]: 1.7818040905475387e-06 mol - Ni[+2]: 1.5887646651923387e-06 mol - Hg[+2]: 1.3328181863502666e-06 mol - Cr[+3]: 1.0096911114487433e-06 mol - Co[+2]: 6.787346248578581e-07 mol - Se[-2]: 5.572441742654509e-07 mol - Cd[+2]: 5.270836483973988e-07 mol - Cu[+2]: 4.95703899537343e-07 mol - Pb[+2]: 3.3059845559845563e-07 mol - H[+1]: 1.928088962073877e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 9.714872931612419 -pE: 8.5 -charge_balance: 0.00041485563259493363 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_Na.yaml b/src/pyEQL/presets/Battery_Manufacturing_Na.yaml deleted file mode 100644 index 06d27721..00000000 --- a/src/pyEQL/presets/Battery_Manufacturing_Na.yaml +++ /dev/null @@ -1,32 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.3446512473422 mol - Al[+3]: 0.00011600524515677545 mol - NH3(aq): 6.458992444153205e-05 mol - Zn[+2]: 5.3108134966136154e-05 mol - OH[-1]: 5.1864131893196475e-05 mol - SO4[-2]: 3.643457495424858e-05 mol - Mn[+2]: 1.0630156205958912e-05 mol - Fe[+2]: 9.347300564061242e-06 mol - Sb[+3]: 7.30946123521682e-06 mol - As[+3]: 3.2901059240592834e-06 mol - Ag[+1]: 1.7818040905475387e-06 mol - Ni[+2]: 1.5887646651923387e-06 mol - Hg[+2]: 1.3328181863502666e-06 mol - Cr[+3]: 1.0096911114487433e-06 mol - Co[+2]: 6.787346248578581e-07 mol - Se[-2]: 5.572441742654509e-07 mol - Cd[+2]: 5.270836483973988e-07 mol - Cu[+2]: 4.95703899537343e-07 mol - Pb[+2]: 3.3059845559845563e-07 mol - H[+1]: 1.9281147943617268e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 9.714867113029804 -pE: 8.5 -charge_balance: 0.00041485632746648325 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml b/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml deleted file mode 100644 index b595e0e4..00000000 --- a/src/pyEQL/presets/Battery_Manufacturing_SO42.yaml +++ /dev/null @@ -1,33 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.346243229997675 mol - Fe[+2]: 0.0009311487151938402 mol - NH3(aq): 0.0001582453148817535 mol - Li[+1]: 8.500216107189165e-05 mol - Co[+2]: 4.425349754073235e-05 mol - Al[+3]: 4.1880487868101046e-05 mol - SO4[-2]: 3.643457495424858e-05 mol - Pb[+2]: 1.1583011583011582e-05 mol - Zn[+2]: 8.867281260988548e-06 mol - Mn[+2]: 4.878222368487994e-06 mol - Sb[+3]: 2.874507227332457e-06 mol - Ni[+2]: 2.385276709135951e-06 mol - Cr[+3]: 1.7308990481978457e-06 mol - Cu[+2]: 1.7152928587165205e-06 mol - Cd[+2]: 9.785519210753396e-07 mol - OH[-1]: 5.356461352604052e-07 mol - As[+3]: 4.6715499935933035e-07 mol - Ag[+1]: 3.522817660811991e-07 mol - Hg[+2]: 2.841617229173937e-07 mol - Se[-2]: 2.532928064842959e-07 mol - H[+1]: 1.866904163350023e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.7288779757823285 -pE: 8.5 -charge_balance: 0.002164508899969663 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_F.yaml b/src/pyEQL/presets/Battery_Recycling_F.yaml deleted file mode 100644 index 1949613c..00000000 --- a/src/pyEQL/presets/Battery_Recycling_F.yaml +++ /dev/null @@ -1,39 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.38706343615948 mol - Li[+1]: 0.16150410603659415 mol - S[-2]: 0.016217059098705754 mol - F[-1]: 0.012632640621081251 mol - B[+3]: 0.00508741097030802 mol - Na[+1]: 0.004168158402675366 mol - PO4[-3]: 0.0010529489931922847 mol - Si[+4]: 0.0007121112317744031 mol - Ca[+2]: 0.0003998453016617596 mol - K[+1]: 0.0002557655959466269 mol - Cu[+2]: 0.00023884272810247695 mol - Mg[+2]: 0.00013988891174655422 mol - Cr[+3]: 1.0577716405653502e-05 mol - Ni[+2]: 6.133568680635302e-06 mol - V[+3]: 4.122375666205353e-06 mol - Mn[+2]: 2.093267061104923e-06 mol - Zn[+2]: 1.9874940757388124e-06 mol - Fe[+2]: 1.9697376667562e-06 mol - Mo[+6]: 1.876172607879925e-06 mol - Co[+2]: 1.145364679447636e-06 mol - Ti[+4]: 1.0445609710238788e-06 mol - Al[+3]: 9.265594661084301e-07 mol - Sr[+2]: 7.989043597352203e-07 mol - H[+1]: 1.206957508114897e-07 mol - Ba[+2]: 8.73826705600501e-08 mol - OH[-1]: 8.285295822566808e-08 mol - Cd[+2]: 3.558370622092144e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.918308019311156 -pE: 8.5 -charge_balance: 0.137461111640928 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_Na.yaml b/src/pyEQL/presets/Battery_Recycling_Na.yaml deleted file mode 100644 index e113196a..00000000 --- a/src/pyEQL/presets/Battery_Recycling_Na.yaml +++ /dev/null @@ -1,41 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 54.98645034338047 mol - SO4[-2]: 0.5352871460901537 mol - Li[+1]: 0.2895115977524852 mol - F[-1]: 0.012632640621081251 mol - S[-2]: 0.01095431155465461 mol - Na[+1]: 0.007394593565925513 mol - B[+3]: 0.00508741097030802 mol - Ni[+2]: 0.004453141239049024 mol - Cl[-1]: 0.0013764702563957914 mol - PO4[-3]: 0.0009102744046147302 mol - Si[+4]: 0.0007121112317744031 mol - Cu[+2]: 0.0004720989519403267 mol - K[+1]: 0.0002557655959466269 mol - Ca[+2]: 3.61794500723589e-05 mol - Cr[+3]: 1.0577716405653502e-05 mol - Mg[+2]: 6.171569635877392e-06 mol - V[+3]: 4.122375666205353e-06 mol - Zn[+2]: 1.9874940757388124e-06 mol - Fe[+2]: 1.9697376667562e-06 mol - Mo[+6]: 1.876172607879925e-06 mol - Mn[+2]: 1.6382090043429828e-06 mol - Ti[+4]: 1.0445609710238788e-06 mol - Al[+3]: 9.265594661084301e-07 mol - Sr[+2]: 7.989043597352203e-07 mol - Co[+2]: 5.938927967506259e-07 mol - H[+1]: 1.2443698895918292e-07 mol - Ba[+2]: 8.73826705600501e-08 mol - OH[-1]: 8.036195735401586e-08 mol - Cd[+2]: 3.558370622092144e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.905050506195869 -pE: 8.5 -charge_balance: -0.7839384504894266 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Battery_Recycling_SO42.yaml b/src/pyEQL/presets/Battery_Recycling_SO42.yaml deleted file mode 100644 index 76e90a74..00000000 --- a/src/pyEQL/presets/Battery_Recycling_SO42.yaml +++ /dev/null @@ -1,39 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 54.99447696534683 mol - SO4[-2]: 0.5352871460901537 mol - Li[+1]: 0.27647313067281376 mol - S[-2]: 0.016217059098705754 mol - Na[+1]: 0.007394593565925513 mol - B[+3]: 0.00508741097030802 mol - PO4[-3]: 0.0010529489931922847 mol - Si[+4]: 0.0007121112317744031 mol - Ca[+2]: 0.0003998453016617596 mol - K[+1]: 0.0002557655959466269 mol - Cu[+2]: 0.00023884272810247695 mol - Mg[+2]: 0.00013988891174655422 mol - Cr[+3]: 1.0577716405653502e-05 mol - Ni[+2]: 8.178091574180402e-06 mol - V[+3]: 4.122375666205353e-06 mol - Mn[+2]: 2.093267061104923e-06 mol - Zn[+2]: 1.9874940757388124e-06 mol - Fe[+2]: 1.9697376667562e-06 mol - Mo[+6]: 1.876172607879925e-06 mol - Co[+2]: 1.145364679447636e-06 mol - Ti[+4]: 1.0445609710238788e-06 mol - Al[+3]: 9.265594661084301e-07 mol - Sr[+2]: 7.989043597352203e-07 mol - H[+1]: 1.226736255441177e-07 mol - Ba[+2]: 8.73826705600501e-08 mol - OH[-1]: 8.151711466621365e-08 mol - Cd[+2]: 3.558370622092144e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.911248799228027 -pE: 8.5 -charge_balance: -0.8022809877593228 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/CRL.yaml b/src/pyEQL/presets/CRL.yaml new file mode 100644 index 00000000..23ee3e7a --- /dev/null +++ b/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 diff --git a/src/pyEQL/presets/CRL_Ca2.yaml b/src/pyEQL/presets/CRL_Ca2.yaml deleted file mode 100644 index 9d069a8f..00000000 --- a/src/pyEQL/presets/CRL_Ca2.yaml +++ /dev/null @@ -1,43 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34267402813089 mol - SO4[-2]: 0.010930372486274575 mol - Ca[+2]: 0.007377280968361695 mol - Na[+1]: 0.0043454111602115215 mol - Cl[-1]: 0.001382111527938397 mol - Mg[+2]: 0.0007693890146060481 mol - B[+3]: 0.00022477106650633616 mol - Mn[+2]: 9.242229132834994e-06 mol - Al[+3]: 4.521610194609139e-06 mol - Fe[+2]: 2.471125436475961e-06 mol - Mo[+6]: 2.0325203252032523e-06 mol - Ba[+2]: 3.582689492962054e-07 mol - OH[-1]: 2.663340948322901e-07 mol - As[+3]: 2.172270747020886e-07 mol - Zn[+2]: 1.1217875215948876e-07 mol - V[+3]: 1.0867612850033862e-07 mol - Se[-2]: 9.751773049645392e-08 mol - NH4[+1]: 8.625090501073815e-08 mol - Ni[+2]: 8.50180769899171e-08 mol - Ti[+4]: 8.074456306014583e-08 mol - H[+1]: 3.7546826313382725e-08 mol - Cr[+3]: 2.39441035000702e-08 mol - Co[+2]: 2.3755711870025033e-08 mol - Be[+2]: 2.0083926400953735e-08 mol - Cu[+2]: 1.7310294904478648e-08 mol - Sb[+3]: 5.215177398160316e-09 mol - Cd[+2]: 3.158053927106778e-09 mol - Tl[+1]: 1.810324033323662e-09 mol - Pb[+2]: 6.394787644787646e-10 mol - Ag[+1]: 1.6687031024898904e-10 mol - Hg[+2]: 2.5911062366020238e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.4254267663252005 -pE: 8.5 -charge_balance: -0.0018783120637627278 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/CRL_SO42.yaml b/src/pyEQL/presets/CRL_SO42.yaml deleted file mode 100644 index 3ab5ecff..00000000 --- a/src/pyEQL/presets/CRL_SO42.yaml +++ /dev/null @@ -1,43 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34152763231888 mol - SO4[-2]: 0.011572314995638261 mol - Ca[+2]: 0.007011327910574379 mol - Na[+1]: 0.005306708323781838 mol - Cl[-1]: 0.0014667306010774828 mol - Mg[+2]: 0.0007512857436741412 mol - B[+3]: 0.00021367126075293684 mol - Mn[+2]: 8.982846040480691e-06 mol - Al[+3]: 4.818109223763836e-06 mol - Fe[+2]: 2.364132867758976e-06 mol - Mo[+6]: 2.0735616010006254e-06 mol - Ba[+2]: 3.6409446066687545e-07 mol - OH[-1]: 2.913142539962653e-07 mol - As[+3]: 2.295733139708709e-07 mol - V[+3]: 1.1778216189158152e-07 mol - Zn[+2]: 1.1217875215948876e-07 mol - Se[-2]: 1.101823708206687e-07 mol - Ni[+2]: 8.897934009616072e-08 mol - NH4[+1]: 8.625090501073815e-08 mol - Ti[+4]: 8.220694841957927e-08 mol - H[+1]: 3.4327190869720375e-08 mol - Cr[+3]: 2.5001875140635548e-08 mol - Co[+2]: 2.4179921010561197e-08 mol - Be[+2]: 2.0083926400953735e-08 mol - Cu[+2]: 1.9314748371258614e-08 mol - Sb[+3]: 5.338370565045992e-09 mol - Cd[+2]: 3.645848715873002e-09 mol - Tl[+1]: 1.810324033323662e-09 mol - Pb[+2]: 6.406853281853282e-10 mol - Ag[+1]: 1.8541145583221005e-10 mol - Hg[+2]: 3.206166807916646e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.4643617351613845 -pE: 8.5 -charge_balance: -0.003086482413439592 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Coal_Washing_Ca2.yaml b/src/pyEQL/presets/Coal_Washing_Ca2.yaml deleted file mode 100644 index 450fc488..00000000 --- a/src/pyEQL/presets/Coal_Washing_Ca2.yaml +++ /dev/null @@ -1,26 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.340583009884384 mol - SO4[-2]: 0.003828141358863908 mol - Cl[-1]: 0.0033875921087073023 mol - Ca[+2]: 0.002165323074504715 mol - Mg[+2]: 0.001013259523832545 mol - Na[+1]: 0.0008501805436779051 mol - K[+1]: 0.00024662003827532146 mol - NO3[-1]: 0.00011490001010000822 mol - H[+1]: 6.416127707480128e-05 mol - Fe[+2]: 2.099968260363506e-06 mol - Mn[+2]: 8.182771247138481e-07 mol - Ni[+2]: 6.660188198332351e-07 mol - Cd[+2]: 8.114163204668582e-08 mol - OH[-1]: 1.5585724686155606e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 4.19272700038132 -pE: 8.5 -charge_balance: -0.0036333171250159113 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Coal_Washing_Mg2.yaml b/src/pyEQL/presets/Coal_Washing_Mg2.yaml deleted file mode 100644 index 0178b924..00000000 --- a/src/pyEQL/presets/Coal_Washing_Mg2.yaml +++ /dev/null @@ -1,35 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34143942972154 mol - SO4[-2]: 0.003828141358863908 mol - Cl[-1]: 0.0033875921087073023 mol - NH3(aq): 0.0022876932741924495 mol - Ca[+2]: 0.0020775397066345623 mol - Mg[+2]: 0.0016083484505245832 mol - Na[+1]: 0.0008501805436779051 mol - K[+1]: 0.00024662003827532146 mol - PO4[-3]: 0.0002455923757837652 mol - NO3[-1]: 0.00022822389843383346 mol - Pb[+2]: 0.00014275476776061776 mol - Cd[+2]: 0.00011566739801709799 mol - Mn[+2]: 8.698048645069186e-05 mol - Al[+3]: 8.064998213259788e-05 mol - H[+1]: 7.186552492140261e-05 mol - Zn[+2]: 4.442443052179364e-05 mol - Co[+2]: 3.8803567021947476e-05 mol - Cu[+2]: 2.39912103751613e-05 mol - Cr[+3]: 1.4033686555337805e-05 mol - Ni[+2]: 1.0267790160392822e-05 mol - As[+3]: 5.565413672425575e-06 mol - Fe[+2]: 2.508295420359925e-06 mol - OH[-1]: 1.391487783737297e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 4.143479397893367 -pE: 8.5 -charge_balance: -0.002236890431638897 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Coal_Washing_SO42.yaml b/src/pyEQL/presets/Coal_Washing_SO42.yaml deleted file mode 100644 index 8321e042..00000000 --- a/src/pyEQL/presets/Coal_Washing_SO42.yaml +++ /dev/null @@ -1,36 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.3428884157699 mol - Cl[-1]: 0.0033839351116971765 mol - SO4[-2]: 0.002984165186555434 mol - Ca[+2]: 0.002165323074504715 mol - Mg[+2]: 0.0016083484505245832 mol - NH3(aq): 0.0011792830183693745 mol - Na[+1]: 0.0008501805436779051 mol - K[+1]: 0.00024662003827532146 mol - PO4[-3]: 0.0002455923757837652 mol - Pb[+2]: 0.00014275476776061776 mol - Cd[+2]: 0.00011566739801709799 mol - Al[+3]: 8.064998213259788e-05 mol - H[+1]: 6.382671864099518e-05 mol - Zn[+2]: 4.442443052179364e-05 mol - Co[+2]: 3.8803567021947476e-05 mol - Cu[+2]: 2.39912103751613e-05 mol - Mn[+2]: 1.820232227047759e-05 mol - Cr[+3]: 1.4033686555337805e-05 mol - Ni[+2]: 1.0267790160392822e-05 mol - As[+3]: 5.565413672425575e-06 mol - Fe[+2]: 2.9166225803563437e-06 mol - NO3[-1]: 2.6126967384835713e-06 mol - NO2[-1]: 8.5628761778483e-08 mol - OH[-1]: 1.566741987199247e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 4.1949974822620355 -pE: 8.5 -charge_balance: -0.0002889672791842089 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Drilling_Cl.yaml b/src/pyEQL/presets/Drilling_Cl.yaml deleted file mode 100644 index 308cb45e..00000000 --- a/src/pyEQL/presets/Drilling_Cl.yaml +++ /dev/null @@ -1,55 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 54.7370019226708 mol - Cl[-1]: 0.8036703522974078 mol - Na[+1]: 0.5741684415895104 mol - Ca[+2]: 0.06161485104047108 mol - Mg[+2]: 0.011456490434067063 mol - K[+1]: 0.010844461268136978 mol - Li[+1]: 0.009393459155741248 mol - SO4[-2]: 0.007661670618950559 mol - Br[-1]: 0.005487522527032439 mol - Sr[+2]: 0.004667313398767404 mol - NH3(aq): 0.0013505166019593061 mol - CaCO3(aq): 0.0008192880386943746 mol - B[+3]: 0.0006243640736287115 mol - Si[+4]: 0.0005707571522671842 mol - NH4[+1]: 0.00029658851143612037 mol - Fe[+2]: 0.0002499776166174232 mol - PO4[-3]: 9.019561075685111e-05 mol - Zr[+4]: 8.287292817679558e-05 mol - V[+3]: 7.695101243583326e-05 mol - Mn[+2]: 6.93508478505196e-05 mol - Cu[+2]: 6.282850218739183e-05 mol - S[-2]: 6.237330422579138e-05 mol - Ba[+2]: 4.507489423055918e-05 mol - Ti[+4]: 4.4080472977207684e-05 mol - Al[+3]: 4.2992359227431165e-05 mol - Ni[+2]: 2.8998149706781344e-05 mol - Co[+2]: 2.865956953462306e-05 mol - Be[+2]: 1.4710643881803543e-05 mol - Cr[+3]: 1.401162779516156e-05 mol - Zn[+2]: 1.2234554877769114e-05 mol - Mo[+6]: 1.2101313320825517e-05 mol - CN[-1]: 2.882686202310761e-06 mol - U[+6]: 6.721872565815641e-07 mol - Ag[+1]: 4.978297589094839e-07 mol - As[+3]: 4.4713407081535905e-07 mol - Pb[+2]: 3.166023166023166e-07 mol - H[+1]: 1.398694601245571e-07 mol - Se[-2]: 1.355116514690983e-07 mol - Sb[+3]: 1.1498028909329829e-07 mol - Cd[+2]: 9.16280435188727e-08 mol - OH[-1]: 7.14952355653247e-08 mol - Th[+4]: 6.9385168967539216e-09 mol - Hg[+2]: 5.982352061418814e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.854277101428607 -pE: 8.5 -charge_balance: -0.06853022422039341 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Drilling_Na.yaml b/src/pyEQL/presets/Drilling_Na.yaml deleted file mode 100644 index 316f873b..00000000 --- a/src/pyEQL/presets/Drilling_Na.yaml +++ /dev/null @@ -1,55 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 54.77856139319088 mol - Cl[-1]: 0.8036703522974078 mol - Na[+1]: 0.604616768037439 mol - Ca[+2]: 0.09830829881730625 mol - Mg[+2]: 0.01579921826784612 mol - K[+1]: 0.010844461268136978 mol - Li[+1]: 0.009393459155741248 mol - SO4[-2]: 0.007661670618950559 mol - Sr[+2]: 0.005591474549189683 mol - Br[-1]: 0.005440591209451342 mol - NH3(aq): 0.0013505166019593061 mol - CaCO3(aq): 0.0008192880386943746 mol - B[+3]: 0.0006400887984460272 mol - Si[+4]: 0.0005707571522671842 mol - Fe[+2]: 0.00033315426627271915 mol - NH4[+1]: 0.00022174841976532365 mol - Zr[+4]: 7.859773743751644e-05 mol - Ba[+2]: 7.518550612770978e-05 mol - V[+3]: 6.551976286524739e-05 mol - Cu[+2]: 6.519686526295912e-05 mol - S[-2]: 6.237330422579138e-05 mol - Mn[+2]: 6.188789571962381e-05 mol - Al[+3]: 4.818109223763837e-05 mol - PO4[-3]: 4.527680670726824e-05 mol - Ti[+4]: 4.428938517141246e-05 mol - Ni[+2]: 3.577063179164949e-05 mol - Co[+2]: 3.229843554214225e-05 mol - Mo[+6]: 1.944288096727121e-05 mol - Cr[+3]: 1.854850652260458e-05 mol - Zn[+2]: 1.4489596232934306e-05 mol - Be[+2]: 1.1556579749499068e-05 mol - CN[-1]: 3.5553129828499386e-06 mol - U[+6]: 6.721872565815641e-07 mol - Ag[+1]: 4.978297589094839e-07 mol - Sb[+3]: 4.804533508541392e-07 mol - As[+3]: 4.4713407081535905e-07 mol - Pb[+2]: 3.166023166023166e-07 mol - H[+1]: 2.114799584567165e-07 mol - Se[-2]: 1.355116514690983e-07 mol - Cd[+2]: 9.16280435188727e-08 mol - OH[-1]: 4.728580463593525e-08 mol - Th[+4]: 6.9385168967539216e-09 mol - Hg[+2]: 5.982352061418814e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.674730783580055 -pE: 8.5 -charge_balance: 0.046251394548277536 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Excavation_Ca2.yaml b/src/pyEQL/presets/Excavation_Ca2.yaml deleted file mode 100644 index a007fcf6..00000000 --- a/src/pyEQL/presets/Excavation_Ca2.yaml +++ /dev/null @@ -1,35 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34004320082022 mol - CO3[-2]: 0.00629073354119139 mol - SO4[-2]: 0.00621053354791563 mol - Ca[+2]: 0.0018463995209341783 mol - Na[+1]: 0.0015213288821661459 mol - Fe[+2]: 0.0009292237442922375 mol - F[-1]: 0.0008474396416642006 mol - Cl[-1]: 0.0007468338363467124 mol - Mg[+2]: 0.0006963587739148324 mol - NO3[-1]: 0.0006709147180303494 mol - Mn[+2]: 0.0002614763594154106 mol - K[+1]: 0.00012916162595304654 mol - Zn[+2]: 9.555259979513523e-05 mol - Cr[+3]: 2.5963485722967686e-06 mol - Cd[+2]: 1.2676695341203265e-06 mol - Cu[+2]: 1.2376860856702231e-06 mol - Ag[+1]: 9.502337111400766e-07 mol - Pb[+2]: 5.212355212355212e-07 mol - OH[-1]: 3.342488857462424e-07 mol - Ni[+2]: 2.0445228935451008e-07 mol - As[+3]: 1.922009140221245e-07 mol - H[+1]: 2.991782598668669e-08 mol - Hg[+2]: 6.2316167306445984e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.524069968170178 -pE: 8.5 -charge_balance: -0.017943723768227962 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Excavation_SO42.yaml b/src/pyEQL/presets/Excavation_SO42.yaml deleted file mode 100644 index 291a19c9..00000000 --- a/src/pyEQL/presets/Excavation_SO42.yaml +++ /dev/null @@ -1,44 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.3397867542341 mol - CO3[-2]: 0.006332394028219148 mol - SO4[-2]: 0.00621053354791563 mol - Ca[+2]: 0.0018963022106891561 mol - Na[+1]: 0.0015941873775951177 mol - Sr[+2]: 0.0013581374115498744 mol - Fe[+2]: 0.0009292237442922375 mol - F[-1]: 0.0008474396416642006 mol - Cl[-1]: 0.0008025413928299439 mol - Mg[+2]: 0.0007179592676404032 mol - NO3[-1]: 0.0006709147180303494 mol - B[+3]: 0.0002025714549995375 mol - K[+1]: 0.00016624763736530743 mol - Zn[+2]: 9.211270620251036e-05 mol - Mn[+2]: 4.040915544046025e-05 mol - Cu[+2]: 1.1914046517483399e-05 mol - Te[+4]: 4.7021943573667714e-06 mol - Pb[+2]: 3.0668436293436296e-06 mol - Be[+2]: 2.441140225530288e-06 mol - Cr[+3]: 1.923221164664273e-06 mol - Ni[+2]: 1.6696936963951655e-06 mol - As[+3]: 1.3066992696365267e-06 mol - Cd[+2]: 1.2721174973979415e-06 mol - Sb[+3]: 1.0840998685939552e-06 mol - Tl[+1]: 9.137243600626861e-07 mol - Co[+2]: 6.787346248578581e-07 mol - CN[-1]: 6.053641024852598e-07 mol - Ag[+1]: 5.678225834861434e-07 mol - OH[-1]: 3.6508736979166593e-07 mol - Se[-2]: 1.5197568389057753e-07 mol - H[+1]: 2.739070378059481e-08 mol - Hg[+2]: 7.477940076773518e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.562396808779186 -pE: 8.5 -charge_balance: -0.014896227051798131 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/FGD.yaml b/src/pyEQL/presets/FGD.yaml new file mode 100644 index 00000000..ddd08898 --- /dev/null +++ b/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 diff --git a/src/pyEQL/presets/FGD_Ca2.yaml b/src/pyEQL/presets/FGD_Ca2.yaml deleted file mode 100644 index e62b7f5c..00000000 --- a/src/pyEQL/presets/FGD_Ca2.yaml +++ /dev/null @@ -1,50 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.23818660998571 mol - Cl[-1]: 0.4118128226102163 mol - Mg[+2]: 0.11520263320304465 mol - Ca[+2]: 0.049902689754977796 mol - SO4[-2]: 0.02342222675630266 mol - Na[+1]: 0.014789187131851025 mol - B[+3]: 0.008241605771898992 mol - F[-1]: 0.00181594208928043 mol - Al[+3]: 0.0016344508982152708 mol - Fe[+2]: 0.001519384009311487 mol - Br[-1]: 0.0013766519823788547 mol - K[+1]: 0.0008363534987454698 mol - NH4[+1]: 0.00042686570804824803 mol - CaCO3(aq): 0.00041963533689224063 mol - Mn[+2]: 7.290030069326274e-05 mol - Ti[+4]: 5.43171704932417e-05 mol - Li[+1]: 2.5500648321567496e-05 mol - CN[-1]: 1.0762028488626842e-05 mol - Be[+2]: 8.876873547382866e-06 mol - Se[-2]: 6.585612968591693e-06 mol - Ba[+2]: 6.080377493136819e-06 mol - Zn[+2]: 5.243926676757022e-06 mol - Ni[+2]: 4.463874984240136e-06 mol - Sb[+3]: 3.102414586070955e-06 mol - V[+3]: 3.052521029023488e-06 mol - Cr[+3]: 2.057846646190772e-06 mol - Cu[+2]: 1.7310294904478647e-06 mol - Co[+2]: 1.3311682830024734e-06 mol - PO4[-3]: 1.3161862414903558e-06 mol - As[+3]: 9.029438773331054e-07 mol - Mo[+6]: 8.276005836981447e-07 mol - Cd[+2]: 5.426515198690519e-07 mol - Pb[+2]: 5.30888030888031e-07 mol - Hg[+2]: 3.285308340395832e-07 mol - H[+1]: 2.9409750538848083e-07 mol - Tl[+1]: 1.9326432247644497e-07 mol - Ag[+1]: 1.8541145583221006e-07 mol - OH[-1]: 3.400232853655371e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.531508659276039 -pE: 8.5 -charge_balance: -0.08246798159770194 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/FGD_Cl.yaml b/src/pyEQL/presets/FGD_Cl.yaml deleted file mode 100644 index dc049c31..00000000 --- a/src/pyEQL/presets/FGD_Cl.yaml +++ /dev/null @@ -1,50 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.239158591262154 mol - Cl[-1]: 0.4118128226102163 mol - Mg[+2]: 0.11520263320304465 mol - Ca[+2]: 0.049902689754977796 mol - SO4[-2]: 0.02342222675630266 mol - Na[+1]: 0.01522416322396429 mol - B[+3]: 0.008241605771898992 mol - F[-1]: 0.0018685780918682685 mol - Al[+3]: 0.001630744660350837 mol - Fe[+2]: 0.0015113259915838484 mol - K[+1]: 0.0012660396999358027 mol - NH4[+1]: 0.0007761194691786327 mol - CaCO3(aq): 0.0005794964176130943 mol - Br[-1]: 0.0005631758109731678 mol - Mn[+2]: 7.280928908191036e-05 mol - Ti[+4]: 5.43171704932417e-05 mol - Li[+1]: 2.2475147673245933e-05 mol - CN[-1]: 1.0762028488626842e-05 mol - Be[+2]: 8.876873547382866e-06 mol - Se[-2]: 6.788247213779129e-06 mol - Ba[+2]: 6.043968047070132e-06 mol - Zn[+2]: 5.289791924658685e-06 mol - Ni[+2]: 4.668327273594647e-06 mol - Sb[+3]: 3.3865801576872535e-06 mol - Cr[+3]: 3.2213954508126574e-06 mol - V[+3]: 3.0230754885505925e-06 mol - As[+3]: 2.729519924828087e-06 mol - Cu[+2]: 2.470651181821043e-06 mol - Co[+2]: 1.3286230281592572e-06 mol - PO4[-3]: 1.3161862414903558e-06 mol - Mo[+6]: 8.510527412966438e-07 mol - Cd[+2]: 5.426515198690519e-07 mol - Pb[+2]: 5.30888030888031e-07 mol - Hg[+2]: 3.2803230470113163e-07 mol - H[+1]: 2.533586748638045e-07 mol - Tl[+1]: 2.103890092781553e-07 mol - Ag[+1]: 1.8541145583221006e-07 mol - OH[-1]: 3.946973595980323e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.596264221110894 -pE: 8.5 -charge_balance: -0.08051232577781912 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/FGD_Mg2.yaml b/src/pyEQL/presets/FGD_Mg2.yaml deleted file mode 100644 index e7a74235..00000000 --- a/src/pyEQL/presets/FGD_Mg2.yaml +++ /dev/null @@ -1,50 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.23869297793485 mol - Cl[-1]: 0.4118128226102163 mol - Mg[+2]: 0.11725982308167043 mol - Ca[+2]: 0.051150256998852235 mol - SO4[-2]: 0.02342222675630266 mol - Na[+1]: 0.014136722993681126 mol - B[+3]: 0.008241605771898992 mol - F[-1]: 0.00181594208928043 mol - Al[+3]: 0.001630744660350837 mol - Fe[+2]: 0.0015337093741606233 mol - Br[-1]: 0.0013766519823788547 mol - K[+1]: 0.0008363534987454698 mol - NH4[+1]: 0.00042686570804824803 mol - CaCO3(aq): 0.00040464836057466064 mol - Mn[+2]: 7.426547486354857e-05 mol - Ti[+4]: 5.43171704932417e-05 mol - Li[+1]: 2.5500648321567496e-05 mol - CN[-1]: 1.0762028488626842e-05 mol - Be[+2]: 8.876873547382866e-06 mol - Se[-2]: 7.554457953394125e-06 mol - Ba[+2]: 6.043968047070132e-06 mol - Zn[+2]: 5.198061428855356e-06 mol - Ni[+2]: 4.6001765104764765e-06 mol - Sb[+3]: 3.9887894218134035e-06 mol - V[+3]: 3.003445128235329e-06 mol - Cr[+3]: 2.009766117074165e-06 mol - Cu[+2]: 1.746766122179209e-06 mol - Co[+2]: 1.3371072109699798e-06 mol - PO4[-3]: 1.3161862414903558e-06 mol - As[+3]: 9.676782129586126e-07 mol - Mo[+6]: 8.036272670419002e-07 mol - Cd[+2]: 5.426515198690519e-07 mol - Pb[+2]: 5.30888030888031e-07 mol - Hg[+2]: 3.285308340395832e-07 mol - H[+1]: 2.93411597707259e-07 mol - Tl[+1]: 2.1528177693578682e-07 mol - Ag[+1]: 1.8541145583221006e-07 mol - OH[-1]: 3.408181570919751e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 6.532522723755454 -pE: 8.5 -charge_balance: -0.07649001614122751 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Flotation_Na.yaml b/src/pyEQL/presets/Flotation_Na.yaml deleted file mode 100644 index 671d2db1..00000000 --- a/src/pyEQL/presets/Flotation_Na.yaml +++ /dev/null @@ -1,44 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.354886366576814 mol - Si[+4]: 0.0676505670185683 mol - Na[+1]: 0.058286796343177565 mol - SO4[-2]: 0.006714371670140096 mol - CaCO3(aq): 0.003172243320554438 mol - Mg[+2]: 0.001245114174038264 mol - Ca[+2]: 0.0011070911722141823 mol - K[+1]: 0.0006151162582516375 mol - Cl[-1]: 0.0005923335119735988 mol - NH3(aq): 0.00045359742391894083 mol - NO3[-1]: 0.0003053790910073236 mol - S[-2]: 0.0002703882738188056 mol - OH[-1]: 7.886850906411465e-05 mol - Al[+3]: 5.7261375005500976e-05 mol - Sb[+3]: 4.315867279894875e-05 mol - W[+6]: 3.519364664926023e-05 mol - Fe[+2]: 2.8444802578565673e-05 mol - Cu[+2]: 2.6649985837031443e-05 mol - F[-1]: 1.3685360672838023e-05 mol - Mo[+6]: 1.3237440066708362e-05 mol - PO4[-3]: 7.075817234252152e-06 mol - Cr[+3]: 6.7312740763249555e-06 mol - Co[+2]: 6.023769795613491e-06 mol - Pb[+2]: 4.834700772200772e-06 mol - Zn[+2]: 4.433640630494275e-06 mol - Mn[+2]: 1.81113106591252e-06 mol - Ni[+2]: 9.370729928748378e-07 mol - As[+3]: 7.674689275188998e-07 mol - CN[-1]: 6.918446885545825e-07 mol - Cd[+2]: 7.116741244184288e-08 mol - Hg[+2]: 4.985293384515679e-09 mol - H[+1]: 1.2679331863457303e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 9.896903630969957 -pE: 8.5 -charge_balance: 0.31998765124345135 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Flotation_SO42.yaml b/src/pyEQL/presets/Flotation_SO42.yaml deleted file mode 100644 index 8003c07c..00000000 --- a/src/pyEQL/presets/Flotation_SO42.yaml +++ /dev/null @@ -1,48 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.35700857457563 mol - Si[+4]: 0.0676505670185683 mol - Na[+1]: 0.058286796343177565 mol - SO4[-2]: 0.005217951627376315 mol - CaCO3(aq): 0.003172243320554438 mol - Mg[+2]: 0.001245114174038264 mol - Ca[+2]: 0.0011070911722141823 mol - K[+1]: 0.0006151162582516375 mol - Cl[-1]: 0.0005923335119735988 mol - NH3(aq): 0.000314729086369647 mol - NO3[-1]: 0.0003053790910073236 mol - S[-2]: 0.0002703882738188056 mol - Cu[+2]: 0.00019902904982217604 mol - OH[-1]: 7.816492659528498e-05 mol - Al[+3]: 5.7261375005500976e-05 mol - F[-1]: 4.263516209614923e-05 mol - Fe[+2]: 4.011102157758081e-05 mol - Mo[+6]: 4.007713154054617e-05 mol - W[+6]: 3.519364664926023e-05 mol - Be[+2]: 2.380111719892031e-05 mol - Ni[+2]: 2.1365264237546302e-05 mol - Cr[+3]: 1.4741490227151653e-05 mol - Pb[+2]: 1.3272200772200774e-05 mol - Zn[+2]: 1.2001406534268982e-05 mol - Co[+2]: 1.1368804966369123e-05 mol - PO4[-3]: 7.7654988247931e-06 mol - CN[-1]: 3.8051457870502045e-06 mol - As[+3]: 3.5036624951949773e-06 mol - Mn[+2]: 2.5483251178668626e-06 mol - Ag[+1]: 2.4551721452661673e-06 mol - Se[-2]: 1.4349037487335363e-06 mol - Sb[+3]: 1.371550591327201e-06 mol - Hg[+2]: 3.624308290542899e-07 mol - Cd[+2]: 7.116741244184288e-08 mol - Tl[+1]: 3.96314180268153e-08 mol - H[+1]: 1.2793461768060068e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 9.893011924376506 -pE: 8.5 -charge_balance: 0.32351604283691693 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml b/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml deleted file mode 100644 index 8c3190a5..00000000 --- a/src/pyEQL/presets/Gas_Scrubber_Ca2.yaml +++ /dev/null @@ -1,25 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.35011172115908 mol - SO4[-2]: 0.038294617161808 mol - H[+1]: 0.0018915056403859259 mol - Zn[+2]: 0.0011698766982512776 mol - As[+3]: 0.0005459120710422594 mol - Fe[+2]: 4.737917038203476e-05 mol - Pb[+2]: 4.517099247557801e-05 mol - Cu[+2]: 1.792780830153139e-05 mol - Se[-2]: 1.3206706641593639e-05 mol - Cd[+2]: 8.718034313619585e-06 mol - Ni[+2]: 1.9888354995574904e-06 mol - Hg[+2]: 3.879605746704771e-08 mol - OH[-1]: 5.286793645489574e-12 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 2.7231923593224234 -pE: 8.5 -charge_balance: -0.07050420521811115 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_Na.yaml b/src/pyEQL/presets/Gas_Scrubber_Na.yaml deleted file mode 100644 index 5c1bab1c..00000000 --- a/src/pyEQL/presets/Gas_Scrubber_Na.yaml +++ /dev/null @@ -1,25 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.35011116279937 mol - SO4[-2]: 0.038294617161808 mol - H[+1]: 0.0018888706671992689 mol - Zn[+2]: 0.0011698766982512776 mol - As[+3]: 0.0005459120710422594 mol - Fe[+2]: 4.737917038203476e-05 mol - Pb[+2]: 4.517099247557801e-05 mol - Cu[+2]: 1.792780830153139e-05 mol - Se[-2]: 1.3206706641593639e-05 mol - Cd[+2]: 8.718034313619585e-06 mol - Ni[+2]: 1.9888354995574904e-06 mol - Hg[+2]: 3.879605746704771e-08 mol - OH[-1]: 5.2941687187231e-12 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 2.7237977776232163 -pE: 8.5 -charge_balance: -0.07050684019130518 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Gas_Scrubber_SO42.yaml b/src/pyEQL/presets/Gas_Scrubber_SO42.yaml deleted file mode 100644 index b48f7215..00000000 --- a/src/pyEQL/presets/Gas_Scrubber_SO42.yaml +++ /dev/null @@ -1,25 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.301623998397226 mol - SO4[-2]: 0.038294617161808 mol - H[+1]: 0.011227226308669841 mol - Zn[+2]: 0.0002593676794439157 mol - As[+3]: 0.00024470023775964914 mol - Pb[+2]: 4.337520160304971e-05 mol - Fe[+2]: 1.700003740008228e-05 mol - Cu[+2]: 9.2917506451687e-06 mol - Cd[+2]: 7.882466567925635e-06 mol - Se[-2]: 6.86719999421796e-06 mol - Ni[+2]: 1.9888354995574904e-06 mol - Hg[+2]: 3.879605746704771e-08 mol - OH[-1]: 8.906919416310191e-13 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.9497275231352726 -pE: 8.5 -charge_balance: -0.06396375216811201 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Gasification_Na.yaml b/src/pyEQL/presets/Gasification_Na.yaml deleted file mode 100644 index c9900c7b..00000000 --- a/src/pyEQL/presets/Gasification_Na.yaml +++ /dev/null @@ -1,33 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.29509097334088 mol - Na[+1]: 0.07612081611982145 mol - SO4[-2]: 0.03018864781923454 mol - NH3(aq): 0.023487245251466192 mol - Cl[-1]: 0.01974445039911996 mol - Al[+3]: 0.0005929980583093954 mol - Ca[+2]: 0.0002557512849942612 mol - Mg[+2]: 0.0001645751902900638 mol - Ni[+2]: 1.0554849437926581e-05 mol - NH4[+1]: 8.315565741199638e-06 mol - Sb[+3]: 2.874507227332457e-06 mol - As[+3]: 2.602720710716269e-06 mol - Mn[+2]: 2.1842786724573107e-06 mol - Be[+2]: 1.4868763191866298e-06 mol - Zn[+2]: 1.047256493754682e-06 mol - Ti[+4]: 5.953997534836109e-07 mol - V[+3]: 3.729768459900082e-07 mol - Cr[+3]: 3.269475979929264e-07 mol - OH[-1]: 2.8548073987585263e-07 mol - Cu[+2]: 1.1487741163881205e-07 mol - H[+1]: 3.502863276993297e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.4555768136403895 -pE: 8.5 -charge_balance: -0.0013215283458067005 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Gasification_SO42.yaml b/src/pyEQL/presets/Gasification_SO42.yaml deleted file mode 100644 index 5d37e9fc..00000000 --- a/src/pyEQL/presets/Gasification_SO42.yaml +++ /dev/null @@ -1,33 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.29456235712932 mol - Na[+1]: 0.07612081611982145 mol - SO4[-2]: 0.03018864781923454 mol - Cl[-1]: 0.020167545764815387 mol - NH3(aq): 0.017615433938599646 mol - Al[+3]: 0.0003520925971212034 mol - Ca[+2]: 0.0002557512849942612 mol - Mg[+2]: 0.00017074675992594118 mol - Ni[+2]: 7.41139548910099e-05 mol - NH4[+1]: 5.904051676251742e-05 mol - Mn[+2]: 4.00451089950507e-06 mol - As[+3]: 3.737239994874643e-06 mol - Sb[+3]: 2.874507227332457e-06 mol - Cr[+3]: 1.8655245297243448e-06 mol - Ba[+2]: 1.5728880700809017e-06 mol - Be[+2]: 1.4868763191866298e-06 mol - Zn[+2]: 1.047256493754682e-06 mol - OH[-1]: 8.388034289754252e-07 mol - Ti[+4]: 5.953997534836109e-07 mol - V[+3]: 2.5519468409842665e-07 mol - H[+1]: 1.1921744302136102e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.92366019716534 -pE: 8.5 -charge_balance: -0.002263507795512056 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Geothermal_Cl.yaml b/src/pyEQL/presets/Geothermal_Cl.yaml deleted file mode 100644 index 9c73950f..00000000 --- a/src/pyEQL/presets/Geothermal_Cl.yaml +++ /dev/null @@ -1,60 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.31874258505925 mol - Na[+1]: 0.025576594216260008 mol - Cl[-1]: 0.015908385750148083 mol - Si[+4]: 0.0034181339125171355 mol - HCO3[-1]: 0.0033269503959890423 mol - K[+1]: 0.0015857466948690864 mol - SO4[-2]: 0.0010930372486274576 mol - B[+3]: 0.0010082323559337711 mol - Li[+1]: 0.00036017864860971044 mol - Ca[+2]: 0.0002869404660911223 mol - F[-1]: 0.00015001260737533987 mol - CO3[-2]: 0.00011264162482565086 mol - NH4[+1]: 0.00010144990204263557 mol - Mg[+2]: 8.64019749022835e-05 mol - S[-2]: 4.346752222048964e-05 mol - Br[-1]: 1.626952342811374e-05 mol - Al[+3]: 1.5936822817065e-05 mol - NO3[-1]: 1.1289430351472223e-05 mol - Rb[+1]: 7.137190848483289e-06 mol - Sr[+2]: 5.249942935402877e-06 mol - As[+3]: 4.671549993593303e-06 mol - Cs[+1]: 3.762072908613315e-06 mol - Ag[+1]: 1.1078334485974551e-06 mol - NO2[-1]: 1.086826575083414e-06 mol - NH3(aq): 9.394898100586478e-07 mol - Ba[+2]: 5.461416910003131e-07 mol - Ni[+2]: 4.736478036712816e-07 mol - Mo[+6]: 4.6904315196998123e-07 mol - Mn[+2]: 3.6404644540955176e-07 mol - I[-1]: 3.112577515985056e-07 mol - Zn[+2]: 3.057683193444327e-07 mol - Cd[+2]: 2.579818701016804e-07 mol - Be[+2]: 2.2192183868457165e-07 mol - V[+3]: 1.963036031526359e-07 mol - OH[-1]: 1.647635742811149e-07 mol - Cu[+2]: 1.5736631731344226e-07 mol - Ti[+4]: 1.5668414565358182e-07 mol - Sb[+3]: 9.855453350854139e-08 mol - Se[-2]: 9.118541033434652e-08 mol - H[+1]: 6.069302662091007e-08 mol - W[+6]: 5.929068755439513e-08 mol - Cr[+3]: 3.846442329328546e-08 mol - Tl[+1]: 2.4463838288157596e-08 mol - Co[+2]: 1.6968365621446455e-08 mol - Pb[+2]: 9.652509652509653e-09 mol - Bi[+3]: 9.570275489950254e-09 mol - Hg[+2]: 3.7140435714641805e-09 mol - Au[+3]: 2.1323415548757414e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.21686120470783 -pE: 8.5 -charge_balance: 0.023248904836210112 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Geothermal_Na.yaml b/src/pyEQL/presets/Geothermal_Na.yaml deleted file mode 100644 index 5bb653c8..00000000 --- a/src/pyEQL/presets/Geothermal_Na.yaml +++ /dev/null @@ -1,60 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.31820298906669 mol - Na[+1]: 0.025924575089950618 mol - Cl[-1]: 0.016528925619834708 mol - Si[+4]: 0.0034181339125171355 mol - HCO3[-1]: 0.003392506068816412 mol - K[+1]: 0.001602371458605617 mol - SO4[-2]: 0.0011242668843025278 mol - B[+3]: 0.0010914808990842662 mol - Li[+1]: 0.0003659415069874658 mol - Ca[+2]: 0.0003143869454563601 mol - F[-1]: 0.00014580172716831277 mol - CO3[-2]: 0.00012339003047881231 mol - Mg[+2]: 0.00010285949393128986 mol - NH4[+1]: 9.978678889439565e-05 mol - S[-2]: 4.346752222048964e-05 mol - Al[+3]: 3.6691754857893835e-05 mol - Br[-1]: 1.626952342811374e-05 mol - NO3[-1]: 1.3869871574665872e-05 mol - Rb[+1]: 7.137190848483289e-06 mol - Sr[+2]: 5.3640721296507644e-06 mol - As[+3]: 5.352261564088328e-06 mol - Cs[+1]: 3.912555824957848e-06 mol - Ag[+1]: 1.1078334485974551e-06 mol - NO2[-1]: 1.086826575083414e-06 mol - NH3(aq): 9.394898100586478e-07 mol - Ba[+2]: 5.534235802136506e-07 mol - Mo[+6]: 5.211590577444236e-07 mol - Ni[+2]: 4.736478036712816e-07 mol - Mn[+2]: 3.6404644540955176e-07 mol - Ti[+4]: 3.4679424237992777e-07 mol - I[-1]: 3.1519772313772715e-07 mol - Zn[+2]: 3.057683193444327e-07 mol - Cd[+2]: 2.579818701016804e-07 mol - Be[+2]: 2.2192183868457165e-07 mol - V[+3]: 1.963036031526359e-07 mol - OH[-1]: 1.5745969356066673e-07 mol - Cu[+2]: 1.5736631731344226e-07 mol - Sb[+3]: 9.855453350854139e-08 mol - Se[-2]: 9.118541033434652e-08 mol - H[+1]: 6.35083161529662e-08 mol - W[+6]: 5.929068755439513e-08 mol - Cr[+3]: 3.846442329328546e-08 mol - Tl[+1]: 2.4463838288157596e-08 mol - Co[+2]: 1.6968365621446455e-08 mol - Pb[+2]: 9.652509652509653e-09 mol - Bi[+3]: 9.570275489950254e-09 mol - Hg[+2]: 2.392940824567526e-09 mol - Au[+3]: 2.1323415548757414e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.19716940190696 -pE: 8.5 -charge_balance: 0.023252519567652133 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Leachate_Al3.yaml b/src/pyEQL/presets/Leachate_Al3.yaml deleted file mode 100644 index b4c34597..00000000 --- a/src/pyEQL/presets/Leachate_Al3.yaml +++ /dev/null @@ -1,27 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.403331833395185 mol - SO4[-2]: 0.2991694998886143 mol - Mg[+2]: 0.17843036412260851 mol - Al[+3]: 0.07560725243444791 mol - H[+1]: 0.05093601586662459 mol - Fe[+2]: 0.027594234040648227 mol - Zn[+2]: 0.0027519148740998943 mol - Cu[+2]: 0.00212444528373147 mol - As[+3]: 0.0008488873702643832 mol - Co[+2]: 0.0008153299681105021 mol - CN[-1]: 0.0007456548309977168 mol - Ni[+2]: 0.0005111307233862752 mol - Cr[+3]: 7.481330330544023e-05 mol - Cd[+2]: 4.723737000827321e-05 mol - OH[-1]: 1.9632473859331464e-13 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.292975027860988 -pE: 8.5 -charge_balance: 0.10599353334744145 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Leachate_Ca2.yaml b/src/pyEQL/presets/Leachate_Ca2.yaml deleted file mode 100644 index 6ff871a7..00000000 --- a/src/pyEQL/presets/Leachate_Ca2.yaml +++ /dev/null @@ -1,24 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.38642580282233 mol - SO4[-2]: 0.3263496928044837 mol - Fe[+2]: 0.21129913152475605 mol - H[+1]: 0.04950237838490877 mol - Mg[+2]: 0.019954741822670232 mol - Zn[+2]: 0.00513690776498647 mol - Cu[+2]: 0.00212444528373147 mol - As[+3]: 0.0008488873702643832 mol - Cr[+3]: 7.481330330544023e-05 mol - Ni[+2]: 7.258056272085106e-05 mol - Cd[+2]: 4.723737000827321e-05 mol - OH[-1]: 2.0201049578354374e-13 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.3053739345082986 -pE: 8.5 -charge_balance: -0.12315581654580451 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Leachate_Fe2.yaml b/src/pyEQL/presets/Leachate_Fe2.yaml deleted file mode 100644 index 52788fbb..00000000 --- a/src/pyEQL/presets/Leachate_Fe2.yaml +++ /dev/null @@ -1,30 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.418227830043534 mol - Mg[+2]: 0.17843036412260851 mol - SO4[-2]: 0.12781248893950403 mol - Al[+3]: 0.11600524515677546 mol - H[+1]: 0.04973498593201916 mol - Fe[+2]: 0.030441400304414005 mol - Zn[+2]: 0.0022321087312143586 mol - Cu[+2]: 0.001754634438044881 mol - CN[-1]: 0.000522727098019018 mol - Ni[+2]: 0.0005111307233862752 mol - Co[+2]: 0.0005090509686433936 mol - As[+3]: 0.0004246238734890873 mol - Cr[+3]: 4.990758922303789e-05 mol - Be[+2]: 3.328827580268575e-05 mol - Cd[+2]: 2.477515545631655e-05 mol - Pb[+2]: 2.4155405405405404e-05 mol - Tl[+1]: 9.785535315263037e-09 mol - OH[-1]: 2.0106570480724807e-13 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.3033380005662742 -pE: 8.5 -charge_balance: 0.5709484368487405 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Leachate_SO42.yaml b/src/pyEQL/presets/Leachate_SO42.yaml deleted file mode 100644 index 1cf0c8ce..00000000 --- a/src/pyEQL/presets/Leachate_SO42.yaml +++ /dev/null @@ -1,30 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.41826484426411 mol - Mg[+2]: 0.17843036412260851 mol - SO4[-2]: 0.12781248893950403 mol - Al[+3]: 0.11600524515677546 mol - H[+1]: 0.04991204525942054 mol - Fe[+2]: 0.030441400304414005 mol - Zn[+2]: 0.0022321087312143586 mol - Cu[+2]: 0.001754634438044881 mol - CN[-1]: 0.000522727098019018 mol - Ni[+2]: 0.0005111307233862752 mol - Co[+2]: 0.0005090509686433936 mol - As[+3]: 0.0004246238734890873 mol - Cr[+3]: 4.990758922303789e-05 mol - Be[+2]: 3.328827580268575e-05 mol - Cd[+2]: 2.477515545631655e-05 mol - Pb[+2]: 2.4155405405405404e-05 mol - Tl[+1]: 9.785535315263037e-09 mol - OH[-1]: 2.0035243893582123e-13 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.3017946335664317 -pE: 8.5 -charge_balance: 0.5711254961761426 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Mine_Drainage_Ca2.yaml b/src/pyEQL/presets/Mine_Drainage_Ca2.yaml deleted file mode 100644 index 71c4a6c8..00000000 --- a/src/pyEQL/presets/Mine_Drainage_Ca2.yaml +++ /dev/null @@ -1,67 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.37329460520063 mol - Mg[+2]: 0.026033737914009463 mol - SO4[-2]: 0.017517743638002715 mol - Ca[+2]: 0.00928813813064524 mol - Fe[+2]: 0.0052054794520547945 mol - Cl[-1]: 0.0029052548444419373 mol - Na[+1]: 0.0027794972286037663 mol - Zn[+2]: 0.002113623507468391 mol - K[+1]: 0.002051048255294987 mol - Al[+3]: 0.0015436480705366448 mol - Mn[+2]: 0.0009807411239333326 mol - Cu[+2]: 0.0007246718912284015 mol - Si[+4]: 0.0006337789962792188 mol - H[+1]: 0.00012242943761493394 mol - NH4[+1]: 2.2174841976532364e-05 mol - F[-1]: 1.4474900711655602e-05 mol - NH3(aq): 1.2917984888306407e-05 mol - Li[+1]: 9.436680593574414e-06 mol - Cd[+2]: 6.405067119765859e-06 mol - Sr[+2]: 5.8205889066423195e-06 mol - Ni[+2]: 3.7227354353300373e-06 mol - NO3[-1]: 3.54810668189127e-06 mol - As[+3]: 3.3368214239952166e-06 mol - NO2[-1]: 1.5215572051167796e-06 mol - Pb[+2]: 1.3030888030888034e-06 mol - Br[-1]: 5.631758109731678e-07 mol - PO4[-3]: 5.264744965961423e-07 mol - Co[+2]: 4.242091405361614e-07 mol - Be[+2]: 2.1637379271745738e-07 mol - Ba[+2]: 1.2087936094140265e-07 mol - Rb[+1]: 9.330999510926922e-08 mol - Cr[+3]: 8.654495240989229e-08 mol - I[-1]: 4.727965847065907e-08 mol - Sc[+3]: 4.4488030851203735e-08 mol - Se[-2]: 3.03951367781155e-08 mol - Ti[+4]: 2.9247707188668603e-08 mol - Y[+3]: 1.4453492093039998e-08 mol - Ce[+3]: 5.484741214422336e-09 mol - Mo[+6]: 5.211590577444236e-09 mol - V[+3]: 3.926072063052718e-09 mol - Nd[+3]: 3.514926304405097e-09 mol - La[+3]: 2.699677701677263e-09 mol - Ga[+3]: 2.0796580755274443e-09 mol - U[+6]: 1.9325383626719966e-09 mol - Cs[+1]: 8.050836024432494e-10 mol - Te[+4]: 7.836990595611286e-10 mol - Zr[+4]: 3.2886082609839514e-10 mol - Tl[+1]: 3.2781543306131177e-10 mol - W[+6]: 2.719756309834639e-10 mol - Pd[+2]: 1.8793459875963167e-10 mol - Sb[+3]: 1.64257555847569e-10 mol - In[+3]: 8.7094358027487e-11 mol - OH[-1]: 8.167970215996647e-11 mol - Au[+3]: 7.615505553127648e-11 mol - Th[+4]: 5.602529171291985e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 3.9121141454535002 -pE: 8.5 -charge_balance: 0.06292768113065468 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Mine_Drainage_SO42.yaml b/src/pyEQL/presets/Mine_Drainage_SO42.yaml deleted file mode 100644 index 9f988c18..00000000 --- a/src/pyEQL/presets/Mine_Drainage_SO42.yaml +++ /dev/null @@ -1,67 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.36883393335133 mol - Mg[+2]: 0.019162723719399304 mol - SO4[-2]: 0.017517743638002715 mol - Ca[+2]: 0.008489695094565597 mol - Fe[+2]: 0.0035589578297072254 mol - Cl[-1]: 0.0029052548444419373 mol - K[+1]: 0.0024327784072453278 mol - Na[+1]: 0.0021988041456325567 mol - Zn[+2]: 0.002161399807365959 mol - Al[+3]: 0.0015436480705366448 mol - Mn[+2]: 0.0010626515741504817 mol - Cu[+2]: 0.0007411953545463129 mol - Si[+4]: 0.0006337789962792188 mol - H[+1]: 0.00012041145872223573 mol - NH4[+1]: 2.2174841976532364e-05 mol - F[-1]: 1.4474900711655602e-05 mol - NH3(aq): 1.2917984888306407e-05 mol - As[+3]: 1.0677828556784693e-05 mol - Li[+1]: 9.436680593574414e-06 mol - Cd[+2]: 6.405067119765859e-06 mol - Sr[+2]: 5.8205889066423195e-06 mol - Ni[+2]: 3.7227354353300373e-06 mol - NO3[-1]: 3.54810668189127e-06 mol - NO2[-1]: 1.5215572051167796e-06 mol - Pb[+2]: 1.3030888030888034e-06 mol - Br[-1]: 5.631758109731678e-07 mol - PO4[-3]: 5.264744965961423e-07 mol - Co[+2]: 4.242091405361614e-07 mol - Be[+2]: 2.1637379271745738e-07 mol - Ba[+2]: 1.2087936094140265e-07 mol - Rb[+1]: 9.330999510926922e-08 mol - Cr[+3]: 8.654495240989229e-08 mol - I[-1]: 4.727965847065907e-08 mol - Sc[+3]: 4.4488030851203735e-08 mol - Se[-2]: 3.03951367781155e-08 mol - Ti[+4]: 2.9247707188668603e-08 mol - Y[+3]: 1.4453492093039998e-08 mol - Ce[+3]: 5.484741214422336e-09 mol - Mo[+6]: 5.211590577444236e-09 mol - V[+3]: 3.926072063052718e-09 mol - Nd[+3]: 3.514926304405097e-09 mol - La[+3]: 2.699677701677263e-09 mol - Ga[+3]: 2.0796580755274443e-09 mol - U[+6]: 1.9325383626719966e-09 mol - Cs[+1]: 8.050836024432494e-10 mol - Te[+4]: 7.836990595611286e-10 mol - Zr[+4]: 3.2886082609839514e-10 mol - Tl[+1]: 3.2781543306131177e-10 mol - W[+6]: 2.719756309834639e-10 mol - Pd[+2]: 1.8793459875963167e-10 mol - Sb[+3]: 1.64257555847569e-10 mol - In[+3]: 8.7094358027487e-11 mol - OH[-1]: 8.304857449711598e-11 mol - Au[+3]: 7.615505553127648e-11 mol - Th[+4]: 5.602529171291985e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 3.919332182322035 -pE: 8.5 -charge_balance: 0.04440918596156106 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/PW_Unconv_Cl.yaml b/src/pyEQL/presets/PW_Unconv_Cl.yaml deleted file mode 100644 index 94b977ba..00000000 --- a/src/pyEQL/presets/PW_Unconv_Cl.yaml +++ /dev/null @@ -1,66 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.210636872605036 mol - Na[+1]: 0.12009689903247259 mol - Cl[-1]: 0.11282543085211405 mol - HCO3[-1]: 0.01770003166338998 mol - Sr[+2]: 0.003115727002967359 mol - Ca[+2]: 0.0029941613852986675 mol - Li[+1]: 0.0018441146808817175 mol - CO3[-2]: 0.0008795861947144507 mol - Mg[+2]: 0.0007817321538778029 mol - K[+1]: 0.0006905671090558925 mol - NH3(aq): 0.0006165401878509875 mol - SO4[-2]: 0.0005204939279178369 mol - Si[+4]: 0.0003827597870787417 mol - Br[-1]: 0.00021013272176611934 mol - I[-1]: 0.00019463459403754648 mol - F[-1]: 0.0001263264062108125 mol - NH4[+1]: 0.00010810235463559527 mol - S[-2]: 9.355995633868705e-05 mol - NO2[-1]: 6.3035941354838e-05 mol - Ba[+2]: 5.097322449336256e-05 mol - NO3[-1]: 4.0319394112400794e-05 mol - B[+3]: 3.237443344741467e-05 mol - PO4[-3]: 2.8429622816191688e-05 mol - Co[+2]: 8.484182810723227e-06 mol - Sn[+2]: 8.423890152472414e-06 mol - Al[+3]: 7.412475728867441e-06 mol - Ti[+4]: 5.013892660914618e-06 mol - Be[+2]: 4.438436773691433e-06 mol - U[+6]: 3.150877765226081e-06 mol - Rb[+1]: 1.5210406726275863e-06 mol - Mn[+2]: 1.456185781638207e-06 mol - Zn[+2]: 1.2230732773777309e-06 mol - Ni[+2]: 1.0980791707415146e-06 mol - Cr[+3]: 9.616105823321365e-07 mol - Sb[+3]: 8.21287779237845e-07 mol - Cs[+1]: 8.050836024432493e-07 mol - Cu[+2]: 5.193088471343594e-07 mol - Se[-2]: 5.065856129685918e-07 mol - Tl[+1]: 4.892767657631519e-07 mol - Mo[+6]: 4.700854700854701e-07 mol - As[+3]: 4.6715499935933035e-07 mol - Ag[+1]: 4.6352863958052516e-07 mol - OH[-1]: 2.648954101908632e-07 mol - Cd[+2]: 2.268461271583742e-07 mol - V[+3]: 1.472277023644769e-07 mol - Pb[+2]: 1.4478764478764479e-07 mol - Bi[+3]: 1.1005816813442792e-07 mol - Sc[+3]: 4.4488030851203735e-08 mol - H[+1]: 3.775074846632779e-08 mol - Zr[+4]: 1.0962027536613173e-08 mol - La[+3]: 1.5811112406156503e-09 mol - Ce[+3]: 1.339629307145508e-09 mol - Hg[+2]: 9.970586769031356e-10 mol - Nd[+3]: 5.634184218188878e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.42307443339708 -pE: 8.5 -charge_balance: 0.004146351308298693 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/PW_Unconv_Na.yaml b/src/pyEQL/presets/PW_Unconv_Na.yaml deleted file mode 100644 index 14d8dc05..00000000 --- a/src/pyEQL/presets/PW_Unconv_Na.yaml +++ /dev/null @@ -1,66 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.21209145844651 mol - Na[+1]: 0.11720430801991936 mol - Cl[-1]: 0.11234592277099258 mol - HCO3[-1]: 0.017863920845458403 mol - Ca[+2]: 0.0029941613852986675 mol - Sr[+2]: 0.002394430495320703 mol - Li[+1]: 0.001584786053882726 mol - CO3[-2]: 0.000799881350932945 mol - Mg[+2]: 0.0007817321538778029 mol - K[+1]: 0.0006522022696638984 mol - NH3(aq): 0.0006165401878509875 mol - SO4[-2]: 0.0005100840493594802 mol - Si[+4]: 0.00034181339125171354 mol - I[-1]: 0.00019463459403754648 mol - Br[-1]: 0.0001652300260312375 mol - NH4[+1]: 0.00011087420988266182 mol - F[-1]: 0.00010658790524037306 mol - S[-2]: 9.355995633868705e-05 mol - NO2[-1]: 6.3035941354838e-05 mol - Ba[+2]: 4.394620140249186e-05 mol - NO3[-1]: 4.0319394112400794e-05 mol - B[+3]: 3.14494496346314e-05 mol - Co[+2]: 8.484182810723227e-06 mol - Sn[+2]: 8.423890152472414e-06 mol - Al[+3]: 7.412475728867441e-06 mol - Ti[+4]: 5.013892660914618e-06 mol - Be[+2]: 4.438436773691433e-06 mol - U[+6]: 2.730760729862604e-06 mol - PO4[-3]: 2.248046100465528e-06 mol - Mn[+2]: 1.456185781638207e-06 mol - Rb[+1]: 1.1256218716288475e-06 mol - Zn[+2]: 1.0120931370300722e-06 mol - Cr[+3]: 9.616105823321365e-07 mol - Sb[+3]: 8.21287779237845e-07 mol - Ni[+2]: 5.963191772839877e-07 mol - Se[-2]: 5.065856129685918e-07 mol - Cs[+1]: 5.041177697541842e-07 mol - Tl[+1]: 4.892767657631519e-07 mol - Mo[+6]: 4.79987481759433e-07 mol - Cu[+2]: 4.720989519403267e-07 mol - Ag[+1]: 4.6352863958052516e-07 mol - OH[-1]: 2.6536327665343336e-07 mol - As[+3]: 2.2690385683167474e-07 mol - Cd[+2]: 2.268461271583742e-07 mol - V[+3]: 1.472277023644769e-07 mol - Pb[+2]: 1.4478764478764479e-07 mol - Bi[+3]: 1.1245073700691549e-07 mol - H[+1]: 3.7684189485872544e-08 mol - Sc[+3]: 2.4468416968162055e-08 mol - Zr[+4]: 1.0962027536613173e-08 mol - La[+3]: 1.5811112406156503e-09 mol - Ce[+3]: 1.339629307145508e-09 mol - Hg[+2]: 9.970586769031356e-10 mol - Nd[+3]: 5.634184218188878e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.423840821127191 -pE: 8.5 -charge_balance: -3.0786384856567364e-05 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Petroleum_Refining_Na.yaml b/src/pyEQL/presets/Petroleum_Refining_Na.yaml deleted file mode 100644 index 076435f4..00000000 --- a/src/pyEQL/presets/Petroleum_Refining_Na.yaml +++ /dev/null @@ -1,31 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.32903948457277 mol - Cl[-1]: 0.014364592093757931 mol - SO4[-2]: 0.010611496295124222 mol - NH3(aq): 0.003222755246463408 mol - S[-2]: 0.001113801644316233 mol - F[-1]: 0.0002734673630360682 mol - NH4[+1]: 2.8392122387387837e-05 mol - PO4[-3]: 1.9268048814546852e-05 mol - Zn[+2]: 1.0167734723050343e-05 mol - Se[-2]: 2.026844478216819e-06 mol - CN[-1]: 1.3187535649219368e-06 mol - OH[-1]: 1.0016581307037692e-06 mol - Cr[+3]: 4.997897053817498e-07 mol - Cu[+2]: 3.226006278916061e-07 mol - As[+3]: 2.934996716567719e-07 mol - Cd[+2]: 2.7577372321214114e-07 mol - Pb[+2]: 3.587394546332047e-08 mol - H[+1]: 9.98344614142348e-09 mol - Hg[+2]: 3.574455356697742e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 8.000719520649998 -pE: 8.5 -charge_balance: -0.03810044757127762 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Petroleum_Refining_SO42.yaml b/src/pyEQL/presets/Petroleum_Refining_SO42.yaml deleted file mode 100644 index 02bf29af..00000000 --- a/src/pyEQL/presets/Petroleum_Refining_SO42.yaml +++ /dev/null @@ -1,33 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.3147581532156 mol - Cl[-1]: 0.014364592093757931 mol - SO4[-2]: 0.010611496295124222 mol - NH3(aq): 0.003222755246463408 mol - F[-1]: 0.0002734673630360682 mol - NH4[+1]: 2.8392122387387837e-05 mol - Fe[+2]: 2.82925955770436e-05 mol - Cd[+2]: 2.7266014891781055e-05 mol - PO4[-3]: 1.9268048814546852e-05 mol - Zn[+2]: 1.574800655108624e-05 mol - S[-2]: 1.054418992671137e-05 mol - Cu[+2]: 9.469517821735435e-06 mol - Mn[+2]: 6.634746467589081e-06 mol - Pb[+2]: 4.226269698359073e-06 mol - Se[-2]: 2.026844478216819e-06 mol - CN[-1]: 1.3187535649219368e-06 mol - OH[-1]: 9.955732922630507e-07 mol - Cr[+3]: 9.61114987470214e-07 mol - As[+3]: 4.5352648635373506e-07 mol - H[+1]: 1.0044463906086581e-08 mol - Hg[+2]: 3.574455356697742e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.998073237496258 -pE: 8.5 -charge_balance: -0.03573039212437606 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Plating_Al3.yaml b/src/pyEQL/presets/Plating_Al3.yaml deleted file mode 100644 index 5f1af332..00000000 --- a/src/pyEQL/presets/Plating_Al3.yaml +++ /dev/null @@ -1,16 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34500899026378 mol - Al[+3]: 0.008524347088197557 mol - H[+1]: 0.002059128581668813 mol - OH[-1]: 4.856423289455551e-12 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 2.6863165331460896 -pE: 8.5 -charge_balance: 0.027632169841405062 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Plating_Na.yaml b/src/pyEQL/presets/Plating_Na.yaml deleted file mode 100644 index 33d29159..00000000 --- a/src/pyEQL/presets/Plating_Na.yaml +++ /dev/null @@ -1,19 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.357477271173835 mol - SO4[-2]: 0.029116430327723795 mol - Ni[+2]: 0.007464212330517571 mol - Cu[+2]: 0.0013953671356182924 mol - H[+1]: 0.0007469769621036651 mol - Zn[+2]: 5.870751731413108e-05 mol - OH[-1]: 1.3387293728360267e-11 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 3.1266927922750156 -pE: 8.5 -charge_balance: -0.039649309739831225 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Plating_SO42.yaml b/src/pyEQL/presets/Plating_SO42.yaml deleted file mode 100644 index ce4512b0..00000000 --- a/src/pyEQL/presets/Plating_SO42.yaml +++ /dev/null @@ -1,30 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.35986598913664 mol - Fe[+2]: 0.007773345868027577 mol - Ni[+2]: 0.0049801170148602745 mol - Al[+3]: 0.004447485437320465 mol - SO4[-2]: 0.0034456698028160803 mol - Cr[+6]: 0.0022266093033900623 mol - H[+1]: 0.0016075926038234551 mol - Zn[+2]: 0.001606476173003715 mol - CN[-1]: 0.001518214733217001 mol - Cu[+2]: 0.0014653951468227742 mol - Cr[+3]: 0.0010177686403403333 mol - As[+3]: 0.0007745429889377696 mol - Sn[+2]: 0.00043576783758739787 mol - PO4[-3]: 0.0003849055044614397 mol - Cd[+2]: 6.760904181975073e-05 mol - Pb[+2]: 3.402509652509653e-05 mol - Ag[+1]: 2.3176431979026256e-05 mol - OH[-1]: 6.220481467889482e-12 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 2.7938240005678665 -pE: 8.5 -charge_balance: 0.056871017554777775 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Semiconductor_Ca2.yaml b/src/pyEQL/presets/Semiconductor_Ca2.yaml deleted file mode 100644 index 86c1ffdd..00000000 --- a/src/pyEQL/presets/Semiconductor_Ca2.yaml +++ /dev/null @@ -1,44 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34552279040532 mol - F[-1]: 0.0005895232289837917 mol - Ca[+2]: 0.00045910474574579563 mol - Mg[+2]: 0.00023879860111088256 mol - B[+3]: 2.3818333179169365e-05 mol - Al[+3]: 8.024004976499005e-06 mol - Fe[+2]: 1.6474169576506402e-06 mol - Cu[+2]: 7.710949548358671e-07 mol - Zn[+2]: 7.185555504594168e-07 mol - Co[+2]: 5.854086139399026e-07 mol - Ni[+2]: 3.748291971499351e-07 mol - Cr[+3]: 3.6541202128621186e-07 mol - Mo[+6]: 3.491765686887639e-07 mol - V[+3]: 2.944554047289538e-07 mol - Sn[+2]: 2.105972538118103e-07 mol - Pb[+2]: 1.930501930501931e-07 mol - Te[+4]: 1.5673981191222573e-07 mol - OH[-1]: 1.5288515735769838e-07 mol - Mn[+2]: 1.3651741702858192e-07 mol - Tl[+1]: 1.2231919144078798e-07 mol - Be[+2]: 1.1096091934228582e-07 mol - Ba[+2]: 1.0922833820006262e-07 mol - Ti[+4]: 1.0445609710238787e-07 mol - Au[+3]: 1.0154007404170197e-07 mol - H[+1]: 6.540857315928621e-08 mol - Pt[+2]: 5.1259970064177484e-08 mol - As[+3]: 4.004185708794259e-08 mol - Se[-2]: 3.7993920972644383e-08 mol - Sb[+3]: 3.2851511169513794e-08 mol - Ag[+1]: 2.7811718374831505e-08 mol - Cd[+2]: 1.779185311046072e-08 mol - Hg[+2]: 4.985293384515679e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.184365324584704 -pE: 8.5 -charge_balance: 0.0009173032843574314 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Semiconductor_F.yaml b/src/pyEQL/presets/Semiconductor_F.yaml deleted file mode 100644 index bed8c3bd..00000000 --- a/src/pyEQL/presets/Semiconductor_F.yaml +++ /dev/null @@ -1,49 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34348772639197 mol - Si[+4]: 0.014242224635488064 mol - NH4[+1]: 0.0020012794883820456 mol - K[+1]: 0.0009105255215699915 mol - F[-1]: 0.0004737240232905469 mol - Ca[+2]: 0.00045660961125804675 mol - Mg[+2]: 0.00021147911952273195 mol - NO3[-1]: 6.902680272043016e-05 mol - B[+3]: 2.409582832300435e-05 mol - Al[+3]: 5.383310498089979e-06 mol - Ga[+3]: 2.1083430145002367e-06 mol - Fe[+2]: 1.4244784671859614e-06 mol - Cu[+2]: 7.868315865672112e-07 mol - Co[+2]: 6.957029904793047e-07 mol - Te[+4]: 6.837774294670847e-07 mol - Zn[+2]: 5.350945588527573e-07 mol - Mn[+2]: 4.468670117402248e-07 mol - As[+3]: 4.3712360654337337e-07 mol - Ni[+2]: 2.85381320557337e-07 mol - V[+3]: 2.748250444136902e-07 mol - Mo[+6]: 2.1852199291223683e-07 mol - Sn[+2]: 2.105972538118103e-07 mol - Cr[+3]: 1.923221164664273e-07 mol - OH[-1]: 1.5054211022092358e-07 mol - Tl[+1]: 1.2231919144078798e-07 mol - Be[+2]: 1.1096091934228582e-07 mol - Pb[+2]: 1.085907335907336e-07 mol - Au[+3]: 1.0154007404170197e-07 mol - Ba[+2]: 1.008541656047245e-07 mol - Ti[+4]: 6.747863872814257e-08 mol - H[+1]: 6.6426596420927e-08 mol - Se[-2]: 5.699088145896658e-08 mol - Pt[+2]: 5.1259970064177484e-08 mol - Sb[+3]: 4.9277266754270694e-08 mol - Ag[+1]: 2.7811718374831505e-08 mol - Cd[+2]: 1.779185311046072e-08 mol - Hg[+2]: 4.985293384515679e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.17765799945486 -pE: 8.5 -charge_balance: 0.06078588487939825 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Semiconductor_SO42.yaml b/src/pyEQL/presets/Semiconductor_SO42.yaml deleted file mode 100644 index 44abefc9..00000000 --- a/src/pyEQL/presets/Semiconductor_SO42.yaml +++ /dev/null @@ -1,49 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.34439055790533 mol - Si[+4]: 0.014242224635488064 mol - NH4[+1]: 0.0020012794883820456 mol - K[+1]: 0.0009105255215699915 mol - Ca[+2]: 0.0008912994660412196 mol - F[-1]: 0.0004553014223848034 mol - Mg[+2]: 0.0003925118288418021 mol - NO3[-1]: 6.902680272043016e-05 mol - B[+3]: 2.395708075108686e-05 mol - Al[+3]: 5.475966444700822e-06 mol - Ga[+3]: 2.1083430145002367e-06 mol - Fe[+2]: 1.5498254096159013e-06 mol - V[+3]: 1.2563430601768697e-06 mol - Ni[+2]: 1.235232581516832e-06 mol - Cu[+2]: 8.655147452239324e-07 mol - Te[+4]: 6.935736677115987e-07 mol - Zn[+2]: 6.26825054656087e-07 mol - Mn[+2]: 4.8327165628118e-07 mol - As[+3]: 4.4046042796736856e-07 mol - Cr[+3]: 3.942603387561759e-07 mol - Pt[+2]: 2.5629985032088744e-07 mol - Sn[+2]: 2.105972538118103e-07 mol - Co[+2]: 1.7816783902518775e-07 mol - Mo[+6]: 1.6640608713779446e-07 mol - OH[-1]: 1.4774680335325091e-07 mol - Tl[+1]: 1.2231919144078798e-07 mol - Ba[+2]: 1.1177699942473074e-07 mol - Be[+2]: 1.1096091934228582e-07 mol - Pb[+2]: 1.085907335907336e-07 mol - Au[+3]: 1.0154007404170197e-07 mol - Ti[+4]: 7.792424843838135e-08 mol - H[+1]: 6.768335945713012e-08 mol - Sb[+3]: 5.749014454664914e-08 mol - Se[-2]: 5.699088145896658e-08 mol - Ag[+1]: 4.6352863958052514e-08 mol - Cd[+2]: 2.22398163880759e-08 mol - Hg[+2]: 4.985293384515679e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.169518093268609 -pE: 8.5 -charge_balance: 0.06204096000067359 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Smelting&Refining_Ca2.yaml b/src/pyEQL/presets/Smelting&Refining_Ca2.yaml deleted file mode 100644 index 5065a47e..00000000 --- a/src/pyEQL/presets/Smelting&Refining_Ca2.yaml +++ /dev/null @@ -1,38 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.342878894862515 mol - CO3[-2]: 0.0031695298530717946 mol - SO4[-2]: 0.0026024696395891846 mol - CaCO3(aq): 0.0018583850633799228 mol - Ca[+2]: 0.001397275313139378 mol - Cl[-1]: 0.0003948890079823992 mol - Mg[+2]: 0.0003149557704176096 mol - Na[+1]: 8.699521842265308e-05 mol - NH4[+1]: 2.6609810371838836e-05 mol - F[-1]: 1.342218065989883e-05 mol - K[+1]: 1.2788279797331341e-05 mol - As[+3]: 1.2573143125613976e-05 mol - Al[+3]: 4.4474854373204645e-06 mol - NO3[-1]: 4.031939411240079e-06 mol - Zn[+2]: 3.5392682964118087e-06 mol - Se[-2]: 3.4257852077001016e-06 mol - Cu[+2]: 1.337613697164259e-06 mol - CN[-1]: 1.056984940847279e-06 mol - Pb[+2]: 7.239382239382239e-07 mol - Fe[+2]: 5.819679469961501e-07 mol - Ni[+2]: 5.196495687760464e-07 mol - Cd[+2]: 4.492442910391332e-07 mol - OH[-1]: 3.822326042751908e-07 mol - H[+1]: 2.6162080074154104e-08 mol - Te[+4]: 7.836990595611285e-09 mol - Hg[+2]: 4.985293384515678e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.5823277294297995 -pE: 8.5 -charge_balance: -0.008348353668791633 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Smelting&Refining_SO42.yaml b/src/pyEQL/presets/Smelting&Refining_SO42.yaml deleted file mode 100644 index a7a741f0..00000000 --- a/src/pyEQL/presets/Smelting&Refining_SO42.yaml +++ /dev/null @@ -1,43 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.343070595202136 mol - CO3[-2]: 0.0031695298530717946 mol - SO4[-2]: 0.0026024696395891846 mol - CaCO3(aq): 0.0018583850633799228 mol - Ca[+2]: 0.001397275313139378 mol - Cl[-1]: 0.0003948890079823992 mol - Mg[+2]: 0.0003149557704176096 mol - Na[+1]: 8.699521842265308e-05 mol - Fe[+2]: 6.713224102426358e-05 mol - Ni[+2]: 4.357389416867996e-05 mol - Zn[+2]: 3.8259260957972144e-05 mol - NH4[+1]: 2.6609810371838836e-05 mol - Cr[+3]: 1.5578091433780613e-05 mol - F[-1]: 1.342218065989883e-05 mol - K[+1]: 1.2788279797331341e-05 mol - Be[+2]: 1.1096091934228583e-05 mol - Cu[+2]: 1.0779592735970794e-05 mol - Ag[+1]: 7.509163961204508e-06 mol - Pb[+2]: 6.515444015444017e-06 mol - Tl[+1]: 5.7245381594288765e-06 mol - CN[-1]: 4.804477003851268e-06 mol - Al[+3]: 4.4474854373204645e-06 mol - NO3[-1]: 4.031939411240079e-06 mol - As[+3]: 4.00418570879426e-06 mol - Se[-2]: 2.786220871327255e-06 mol - Te[+4]: 7.836990595611286e-07 mol - Cd[+2]: 2.001583474926831e-07 mol - OH[-1]: 1.4987033661747382e-07 mol - H[+1]: 6.672434469486654e-08 mol - Sb[+3]: 2.2996057818659658e-08 mol - Hg[+2]: 3.863602372999651e-09 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.175715682760401 -pE: 8.5 -charge_balance: -0.007972298834563261 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Tailing_Ca2.yaml b/src/pyEQL/presets/Tailing_Ca2.yaml deleted file mode 100644 index a7cd68b9..00000000 --- a/src/pyEQL/presets/Tailing_Ca2.yaml +++ /dev/null @@ -1,44 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.18529804804084 mol - HCO3[-1]: 0.07187101819440421 mol - SO4[-2]: 0.04588055663126297 mol - CO3[-2]: 0.011664936367772114 mol - Cl[-1]: 0.007485999153866953 mol - Ca[+2]: 0.006998852238135635 mol - Mg[+2]: 0.002972639374614277 mol - Na[+1]: 0.0011744354487058166 mol - Fe[+2]: 0.00047094636941534605 mol - NO3[-1]: 0.0004618297374342606 mol - F[-1]: 0.00042016625522086747 mol - S[-2]: 0.00015364527127605926 mol - NH3(aq): 4.403858484649911e-05 mol - K[+1]: 1.2788279797331341e-05 mol - PO4[-3]: 5.126179141238666e-06 mol - OH[-1]: 4.374037297916524e-07 mol - Se[-2]: 2.0184570553541665e-07 mol - Zn[+2]: 1.8594192871486033e-07 mol - Cu[+2]: 1.2692100498020804e-07 mol - CN[-1]: 1.231364898281765e-07 mol - Mn[+2]: 1.1765802810621763e-07 mol - As[+3]: 8.064985683635428e-08 mol - Ni[+2]: 7.372994376728048e-08 mol - Cr[+3]: 6.273490165428754e-08 mol - Co[+2]: 5.2175345520920766e-08 mol - Cd[+2]: 3.3209920991342485e-08 mol - Ag[+1]: 3.1679871584148065e-08 mol - Tl[+1]: 2.9226922746954376e-08 mol - Pb[+2]: 2.907028807550483e-08 mol - H[+1]: 2.2862173591348385e-08 mol - U[+6]: 1.3267495916246477e-08 mol - Hg[+2]: 6.050083722034997e-10 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.640882481996147 -pE: 8.5 -charge_balance: -0.17357970080661334 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Tailing_SO42.yaml b/src/pyEQL/presets/Tailing_SO42.yaml deleted file mode 100644 index 4cc9ea14..00000000 --- a/src/pyEQL/presets/Tailing_SO42.yaml +++ /dev/null @@ -1,36 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.33011606593752 mol - SO4[-2]: 0.04588055663126297 mol - Na[+1]: 0.027355078408345532 mol - CO3[-2]: 0.011664936367772114 mol - Ca[+2]: 0.007048754927890613 mol - NH4[+1]: 0.005608724414945219 mol - Mg[+2]: 0.004155523554824111 mol - K[+1]: 0.0023504814712232798 mol - Cl[-1]: 0.0006205398696866273 mol - Al[+3]: 0.0006061139630793959 mol - F[-1]: 6.84268033641901e-05 mol - Fe[+2]: 3.5680251655582756e-05 mol - Sr[+2]: 3.4465012690498815e-05 mol - Mn[+2]: 2.3323870411142152e-05 mol - Zn[+2]: 7.217403554263933e-06 mol - Ba[+2]: 2.0194877030597487e-06 mol - Ni[+2]: 1.759043282133229e-06 mol - Cu[+2]: 1.4918481375889309e-06 mol - Be[+2]: 6.629735627576875e-07 mol - Cd[+2]: 5.810216209216265e-07 mol - Pb[+2]: 5.662310821718156e-07 mol - OH[-1]: 4.3534923903909675e-07 mol - As[+3]: 4.0041857087942596e-07 mol - H[+1]: 2.2970064268567483e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.638837789678933 -pE: 8.5 -charge_balance: -0.05602244635800122 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Tanning_Cl.yaml b/src/pyEQL/presets/Tanning_Cl.yaml deleted file mode 100644 index 26d0bb26..00000000 --- a/src/pyEQL/presets/Tanning_Cl.yaml +++ /dev/null @@ -1,34 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.311270025736356 mol - Na[+1]: 0.035233063461174496 mol - Cl[-1]: 0.025699517671283104 mol - K[+1]: 0.010050692741116621 mol - SO4[-2]: 0.003237472231648945 mol - NH3(aq): 0.0016852098467926993 mol - Mg[+2]: 0.0008506480148117672 mol - Ca[+2]: 0.0003493188282848445 mol - PO4[-3]: 0.0001450437238122372 mol - Fe[+2]: 0.00010372459486077536 mol - Al[+3]: 9.108079551845869e-05 mol - Ni[+2]: 8.49328885360194e-05 mol - S[-2]: 6.237330422579138e-05 mol - Cr[+3]: 2.42133544631232e-05 mol - Mn[+2]: 1.2900895909200991e-05 mol - Zn[+2]: 1.1382225687596509e-05 mol - Cu[+2]: 6.137286375224248e-06 mol - SCN[-1]: 3.4433838822087243e-06 mol - Cd[+2]: 3.113574294330626e-06 mol - OH[-1]: 8.081993121458232e-07 mol - Pb[+2]: 4.826254826254827e-07 mol - H[+1]: 1.237318548743791e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.907518476481041 -pE: 8.5 -charge_balance: 0.01573634139624247 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/Tanning_Na.yaml b/src/pyEQL/presets/Tanning_Na.yaml deleted file mode 100644 index c2b05ee1..00000000 --- a/src/pyEQL/presets/Tanning_Na.yaml +++ /dev/null @@ -1,34 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': 1.3.2.post1.dev89+g8391a3291 -solutes: - H2O(aq): 55.30826768823345 mol - Na[+1]: 0.05154466691542195 mol - Cl[-1]: 0.023862578625222123 mol - SO4[-2]: 0.003237472231648945 mol - Mg[+2]: 0.0017624974285126518 mol - NH3(aq): 0.0016793380354798329 mol - K[+1]: 0.001146597166628728 mol - Ca[+2]: 0.00021208643145865562 mol - PO4[-3]: 0.00014222708525544786 mol - Fe[+2]: 0.00010126242277733009 mol - Al[+3]: 9.108079551845869e-05 mol - Ni[+2]: 8.322911945806513e-05 mol - S[-2]: 6.237330422579138e-05 mol - Cr[+3]: 3.133888887820433e-05 mol - Mn[+2]: 2.1751775113220718e-05 mol - Zn[+2]: 1.6664373404271586e-05 mol - Cd[+2]: 6.138189323108948e-06 mol - Cu[+2]: 6.137286375224248e-06 mol - SCN[-1]: 3.4433838822087243e-06 mol - OH[-1]: 8.487088308044338e-07 mol - Pb[+2]: 4.826254826254827e-07 mol - H[+1]: 1.1782603923799961e-08 mol -volume: 1 l -temperature: 298.15 K -pressure: 1 atm -pH: 7.928758721028643 -pE: 8.5 -charge_balance: 0.026585791176203945 -solvent: H2O(aq) -engine: native diff --git a/src/pyEQL/presets/ash.yaml b/src/pyEQL/presets/ash.yaml new file mode 100644 index 00000000..3db8d3fb --- /dev/null +++ b/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 diff --git a/src/pyEQL/presets/batt_mfg.yaml b/src/pyEQL/presets/batt_mfg.yaml new file mode 100644 index 00000000..6dc2cd04 --- /dev/null +++ b/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 diff --git a/src/pyEQL/presets/batt_recycling.yaml b/src/pyEQL/presets/batt_recycling.yaml new file mode 100644 index 00000000..b6bf3594 --- /dev/null +++ b/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 diff --git a/src/pyEQL/presets/coal_washing.yaml b/src/pyEQL/presets/coal_washing.yaml new file mode 100644 index 00000000..58d03555 --- /dev/null +++ b/src/pyEQL/presets/coal_washing.yaml @@ -0,0 +1,88 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.348281798450806 mol + SO4[-2]: 0.008037980335136216 mol + Mg[+2]: 0.006004432646526791 mol + Cl[-1]: 0.0051756774761851036 mol + Ca[+2]: 0.0036116715040208493 mol + MgSO4(aq): 0.003264379056214698 mol + Na[+1]: 0.0012723253906820556 mol + CaSO4(aq): 0.0011818155130020231 mol + S[-0.4]: 0.0006076351293522515 mol + K[+1]: 0.000367382447397867 mol + Pb[+2]: 0.0001023680487931834 mol + H[+1]: 8.489113309314798e-05 mol + Fe[+2]: 5.875905220670171e-05 mol + HSO4[-1]: 3.382767154539976e-05 mol + NaSO4[-1]: 3.187146831578341e-05 mol + FeSO4(aq): 1.7856854536141795e-05 mol + MgCl[+1]: 1.2927551896032755e-05 mol + Mn[+2]: 1.2303091166395736e-05 mol + KSO4[-1]: 1.1124445203042576e-05 mol + PbCl[+1]: 7.279417746752657e-06 mol + MnSO4(aq): 5.820655048402382e-06 mol + CaCl[+1]: 2.3229008066254288e-06 mol + NH4[+1]: 1.984890998953093e-06 mol + NaCl(aq): 7.923022296528656e-07 mol + FeCl[+1]: 1.1118873478197047e-07 mol + PbCl2(aq): 9.816927042616674e-08 mol + HCl(aq): 7.028974598322404e-08 mol + MnCl[+1]: 6.804453552386214e-08 mol + KCl(aq): 4.3251060395610835e-08 mol + HPbO[+1]: 1.620388927555711e-08 mol + CaCl2(aq): 9.680493591828455e-09 mol + S[-0.5]: 1.5700272665344214e-09 mol + KHSO4(aq): 5.99796718523395e-10 mol + PbCl3[-1]: 2.528606889021564e-10 mol + OH[-1]: 1.579376922815482e-10 mol + FeOH[+1]: 1.5369621648965968e-10 mol + HPb2O[+3]: 6.657320903458589e-11 mol + NH3(aq): 1.2686120944438598e-11 mol + CaOH[+1]: 4.929852938766992e-12 mol + MnOH[+1]: 2.6157885649994434e-12 mol + FeCl2(aq): 2.1139840739721233e-12 mol + H2SO4(aq): 1.9503242150754573e-12 mol + PbCl4[-2]: 1.210843436371951e-12 mol + MnCl3[-1]: 2.705010865384822e-13 mol + H2PbO2(aq): 7.36117909195418e-14 mol + NaOH(aq): 2.3862709263461613e-14 mol + KOH(aq): 1.4221496223276468e-14 mol + S[-0.66666667]: 2.463259566571409e-15 mol + H2S(aq): 4.251427449809812e-16 mol + FeCl4[-2]: 2.36355338333954e-16 mol + Mn2OH[+3]: 7.314189899731238e-17 mol + NH4SO4[-1]: 3.7108944448766093e-17 mol + Fe(OH)2(aq): 1.3774990046287831e-17 mol + HS[-1]: 6.841102150606612e-19 mol + Mn(OH)2(aq): 7.244872617698814e-20 mol + H3PbO3[-1]: 1.2178939624547656e-20 mol + S[-1]: 2.2903317461258934e-21 mol + Mn2(OH)3[+1]: 1.4753267976197864e-22 mol + Fe(OH)3[-1]: 8.969193371740964e-24 mol + S[-2]: 1.8646582261431306e-27 mol + Mn(OH)3[-1]: 1.1114574661371098e-27 mol + H2(aq): 4.240053107750164e-29 mol + HClO(aq): 1.6691806287157633e-32 mol + MgOH[+1]: 1.0920235946710442e-32 mol + Fe(OH)4[-2]: 2.151688536273532e-34 mol + H4Pb3O4[+2]: 7.499083819407917e-36 mol + ClO[-1]: 7.365316884257214e-36 mol + O2(aq): 3.403460902653288e-36 mol + Mn(OH)4[-2]: 2.2579736331591758e-37 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol + Pb(ClO3)2(aq): 0.0 mol + Pb[+4]: 0.0 mol + PbClO3[+1]: 0.0 mol +volume: 1.0003548359970909 l +temperature: 298.15 K +pressure: 1 atm +pH: 4.071291745570328 +pE: 8.5 +charge_balance: '-8.389907186931659e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/drilling.yaml b/src/pyEQL/presets/drilling.yaml new file mode 100644 index 00000000..f2a9dea7 --- /dev/null +++ b/src/pyEQL/presets/drilling.yaml @@ -0,0 +1,170 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.70274435985417 mol + Cl[-1]: 0.7195228606709112 mol + Na[+1]: 0.6222816674429154 mol + Ca[+2]: 0.033264875376969906 mol + NaCl(aq): 0.032788553261193454 mol + K[+1]: 0.011783576260390576 mol + Li[+1]: 0.005771212695232052 mol + Mg[+2]: 0.005662330450722699 mol + Br[-1]: 0.00357924946602562 mol + Sr[+2]: 0.002374552520048855 mol + CaCl[+1]: 0.001127720521285474 mol + MgCl[+1]: 0.000921672069810019 mol + NH4[+1]: 0.0007456729119471932 mol + HPO4[-2]: 0.0006577347370526612 mol + NaHPO4[-1]: 0.0005427850291966093 mol + CaHPO4(aq): 0.00045273839026702833 mol + CaCl2(aq): 0.00039765906246609287 mol + H2PO4[-1]: 0.0003453501603267113 mol + SrCl[+1]: 0.0001884894871442323 mol + S[-0.4]: 0.000171183521329389 mol + MgHPO4(aq): 0.00014858638237050443 mol + SO4[-2]: 0.00014661638174917241 mol + Fe[+2]: 0.00012377810209453512 mol + KCl(aq): 0.00011009765466279044 mol + NaSO4[-1]: 9.610800877785379e-05 mol + HCO3[-1]: 8.817449409951852e-05 mol + Zr(OH)4(aq): 8.706689265459222e-05 mol + LiCl(aq): 6.285091803927826e-05 mol + Ba[+2]: 6.179736752312733e-05 mol + Ti(OH)4(aq): 5.7911560947686435e-05 mol + NaBr(aq): 4.339224290358776e-05 mol + NaHCO3(aq): 3.525295236635264e-05 mol + VHO4[-2]: 2.7658131425962078e-05 mol + CaSO4(aq): 2.6825818333727118e-05 mol + Mn[+2]: 2.2672709560986118e-05 mol + CO2(aq): 1.5355952963089348e-05 mol + FeCl[+1]: 1.4423156405822998e-05 mol + CaPO4[-1]: 1.2947624689168966e-05 mol + FeHPO4(aq): 1.220408548147094e-05 mol + MgSO4(aq): 1.0881610936995016e-05 mol + CaHCO3[+1]: 8.329579898861758e-06 mol + MnCl[+1]: 7.721699984366092e-06 mol + KHPO4[-1]: 6.9102979205907926e-06 mol + V(HO2)2[-1]: 6.627471914858646e-06 mol + SrHPO4(aq): 5.641989817431345e-06 mol + MgPO4[-1]: 3.866533602384058e-06 mol + BaCl[+1]: 2.7705781904523017e-06 mol + SrSO4(aq): 2.1855664569869473e-06 mol + MnHPO4(aq): 2.1348376151416176e-06 mol + KSO4[-1]: 2.0634112788130166e-06 mol + NH3(aq): 1.923443403674257e-06 mol + MgHCO3[+1]: 1.8114179595612988e-06 mol + FePO4[-1]: 1.4218311368038463e-06 mol + FeHCO3[+1]: 1.3726418388918153e-06 mol + LiSO4[-1]: 8.795990330853315e-07 mol + CaP2O7[-2]: 6.381153844588719e-07 mol + MgP2O7[-2]: 4.1926312336172654e-07 mol + CaCO3(aq): 3.657523916910297e-07 mol + MnCl3[-1]: 3.425054356774171e-07 mol + KBr(aq): 3.1042061630182733e-07 mol + H[+1]: 1.605048399000203e-07 mol + CO3[-2]: 1.1162439976224511e-07 mol + OH[-1]: 1.0957854778534693e-07 mol + FeSO4(aq): 1.0830212041298662e-07 mol + FeOH[+1]: 1.0305188055858194e-07 mol + FeCl4[-2]: 8.664593264873112e-08 mol + MnPO4[-1]: 4.739228254607548e-08 mol + NaCO3[-1]: 4.373734139097234e-08 mol + MnH2PO4[+1]: 3.98611386250931e-08 mol + MgCO3(aq): 3.704126753793315e-08 mol + Na2P2O7[-2]: 3.468079109923953e-08 mol + FeCO3(aq): 3.334052072702005e-08 mol + P2HO7[-3]: 3.2659833739668853e-08 mol + MnSO4(aq): 3.088332176565252e-08 mol + NaP2HO7[-2]: 2.7646297290857393e-08 mol + PO4[-3]: 2.513153364385899e-08 mol + FeCl2(aq): 2.3202981814029546e-08 mol + HCl(aq): 1.3112288220578539e-08 mol + CaOH[+1]: 1.2370806188127746e-08 mol + NaP2O7[-3]: 1.1517968818260298e-08 mol + SrCO3(aq): 7.61396386994265e-09 mol + VH3O4(aq): 5.797024238969649e-09 mol + NaOH(aq): 5.1043958463610085e-09 mol + H3PO4(aq): 4.653968445664463e-09 mol + P2O7[-4]: 4.414620917461227e-09 mol + MnCO3(aq): 3.765580913008507e-09 mol + MnHCO3[+1]: 3.6476808879451386e-09 mol + P2H2O7[-2]: 1.6023892924878667e-09 mol + MnOH[+1]: 1.5343185187811623e-09 mol + SrP2O7[-2]: 1.515249644880424e-09 mol + LiOH(aq): 7.22397229404076e-10 mol + S[-0.5]: 7.079063907718374e-10 mol + VP2(HO5)2[-3]: 4.938898567963219e-10 mol + HSO4[-1]: 4.598167094016463e-10 mol + SrOH[+1]: 2.6790633214406466e-10 mol + KP2O7[-3]: 2.4679714815911507e-10 mol + KOH(aq): 1.8711983179430378e-10 mol + VPHO6[-1]: 1.7042500462253366e-10 mol + BaCO3(aq): 1.1966968028557954e-10 mol + Zr(OH)3[+1]: 1.1063413486772847e-10 mol + VO4[-3]: 1.2813322603472421e-11 mol + BaOH[+1]: 4.606501045332651e-12 mol + CaH2PO4[+1]: 4.089141848708508e-12 mol + Fe(OH)2(aq): 4.039427543695223e-12 mol + Zr(OH)5[-1]: 3.0077696973810723e-12 mol + VO2[+1]: 2.403767508346591e-12 mol + MgH2PO4[+1]: 1.6510638278737586e-12 mol + FeH2PO4[+1]: 3.0359184023854946e-13 mol + Mn2OH[+3]: 2.510522082901387e-13 mol + KHSO4(aq): 1.5924171467737905e-13 mol + SrH2PO4[+1]: 5.214553790462251e-14 mol + Mn2(OH)3[+1]: 2.2461813835148472e-14 mol + Mn(OH)2(aq): 1.8585721617990594e-14 mol + P2H3O7[-1]: 1.1434125336235474e-14 mol + VSO6[-1]: 2.1363137371721734e-15 mol + Fe(OH)3[-1]: 1.7927154318837936e-15 mol + S[-0.66666667]: 1.777576796664818e-15 mol + VHO2[+1]: 1.755268347331817e-16 mol + NH4SO4[-1]: 7.738144552485523e-17 mol + VO[+2]: 4.1525280239201195e-17 mol + Mn(OH)3[-1]: 1.9434392177471582e-19 mol + VSO5(aq): 5.199056767455097e-20 mol + H2SO4(aq): 3.7945893015648454e-20 mol + P2H4O7(aq): 2.9384904564897036e-20 mol + MgOH[+1]: 2.9216978786749973e-21 mol + S[-1]: 2.6452464708877923e-21 mol + VP(HO3)2(aq): 1.0553354691024569e-21 mol + HS[-1]: 9.705676427252114e-22 mol + H2S(aq): 8.3825178342534175e-22 mol + ZrOH[+3]: 2.932299771285923e-22 mol + Fe(OH)4[-2]: 5.630345577696074e-23 mol + HBrO(aq): 4.795355602739189e-25 mol + O2(aq): 2.655313636146491e-25 mol + Mn(OH)4[-2]: 5.1688586637850147e-26 mol + V(OH)2[+1]: 2.5698717610217153e-26 mol + Br(aq): 2.404505402480941e-26 mol + BrO[-1]: 2.2390489995265252e-26 mol + S[-2]: 2.851028511713608e-27 mol + Br[-0.33333333]: 2.131407736284389e-27 mol + HClO(aq): 9.514376037255968e-28 mol + ClO[-1]: 2.9330744838472484e-28 mol + VOH[+2]: 5.931718093936212e-29 mol + Zr[+4]: 4.134693749951274e-29 mol + ZrSO4[+2]: 4.4861659217143355e-31 mol + V[+3]: 1.0902614956702531e-32 mol + Zr(SO4)2(aq): 9.111446289329383e-34 mol + H2(aq): 1.131279008403089e-34 mol + VSO4[+1]: 1.9387802603763944e-35 mol + Zr(SO4)3[-2]: 1.3687359863915774e-36 mol + Zr(OH)2[+2]: 0.0 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 + PH4[+1]: 0.0 mol + Zr3(OH)4[+8]: 0.0 mol +volume: 1.0000313570109567 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.794525485208844 +pE: 8.5 +charge_balance: '9.789649103465056e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/excavation.yaml b/src/pyEQL/presets/excavation.yaml new file mode 100644 index 00000000..75e5505e --- /dev/null +++ b/src/pyEQL/presets/excavation.yaml @@ -0,0 +1,105 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3431728706584 mol + SO4[-2]: 0.004875219659002452 mol + Ca[+2]: 0.003078029670466939 mol + Na[+1]: 0.0013668150219148614 mol + Sr[+2]: 0.0010308331032690067 mol + CaSO4(aq): 0.0007984433655596169 mol + Cl[-1]: 0.0006888994787096975 mol + Mg[+2]: 0.0003971673425600521 mol + SrSO4(aq): 0.0003269887337527961 mol + S[-0.4]: 0.0002902506178700672 mol + MgSO4(aq): 0.0001785661085847377 mol + K[+1]: 9.3837761377998e-05 mol + HCO3[-1]: 4.4952810877258825e-05 mol + NaSO4[-1]: 2.4900648537149174e-05 mol + Zn[+2]: 1.7317544910804234e-05 mol + ZnSO4(aq): 5.905040410644737e-06 mol + CO2(aq): 2.5463279883665835e-06 mol + KSO4[-1]: 2.075996430137737e-06 mol + CaHCO3[+1]: 1.0591191743552594e-06 mol + Sb(OH)3(aq): 9.937104402499917e-07 mol + Ni[+2]: 9.045596413705393e-07 mol + ZnOH[+1]: 4.5533915239568895e-07 mol + OH[-1]: 3.924974299197739e-07 mol + NH4[+1]: 3.3730315517247845e-07 mol + CaCl[+1]: 2.885683963548372e-07 mol + CaCO3(aq): 2.820414721599204e-07 mol + SrCl[+1]: 2.4244434055761837e-07 mol + NiSO4(aq): 2.0148170897912679e-07 mol + MgCl[+1]: 1.3002845802312262e-07 mol + MgHCO3[+1]: 1.2698578395088996e-07 mol + NaCl(aq): 1.242690099808246e-07 mol + CO3[-2]: 1.0732332291230761e-07 mol + NaHCO3(aq): 6.639120141029272e-08 mol + Zn(OH)2(aq): 5.983818876449617e-08 mol + H[+1]: 3.1714347738652815e-08 mol + SrCO3(aq): 2.9513060303313926e-08 mol + MgCO3(aq): 1.574803389088481e-08 mol + ZnHCO3[+1]: 1.1844734506157275e-08 mol + ZnCl[+1]: 1.1760372649886074e-08 mol + CaOH[+1]: 1.1407293860050853e-08 mol + HSO4[-1]: 9.048236946361298e-09 mol + ZnHClO(aq): 6.170304511225717e-09 mol + NH3(aq): 5.903104704491943e-09 mol + ZnCO3(aq): 5.25432553009869e-09 mol + KCl(aq): 1.620348288086133e-09 mol + SrOH[+1]: 1.2417816572718202e-09 mol + S[-0.5]: 8.383810634508851e-10 mol + NaCO3[-1]: 2.93587878303179e-10 mol + CaCl2(aq): 1.7558039195864838e-10 mol + NaOH(aq): 6.971436475716389e-11 mol + Sb(OH)4[-1]: 4.6770929312387554e-11 mol + NiCl[+1]: 3.8925689478854353e-11 mol + ZnH3N[+2]: 1.1945353703617661e-11 mol + KOH(aq): 9.924016311021968e-12 mol + Zn(OH)3[-1]: 7.555997500735072e-12 mol + ZnCl2(aq): 7.1066314891547195e-12 mol + Ni(OH)2(aq): 6.806585807261374e-12 mol + HCl(aq): 3.774393776450592e-12 mol + Sb(OH)2[+1]: 1.0027511395047714e-12 mol + KHSO4(aq): 4.494971487393053e-14 mol + Ni(OH)3[-1]: 2.8050634539977112e-15 mol + ZnCl3[-1]: 2.6955298019102557e-15 mol + S[-0.66666667]: 1.4704437985000252e-15 mol + Ni2OH[+3]: 6.93969149511741e-16 mol + Zn(OH)4[-2]: 7.009694656056597e-17 mol + ZnCl4[-2]: 1.8743550494498983e-17 mol + SbH4NO2(aq): 1.5489428296918264e-17 mol + Zn(H3N)2[+2]: 1.1372984042651943e-17 mol + NH4SO4[-1]: 4.619151317745982e-18 mol + Ni(H3N)2[+2]: 3.951569029708098e-18 mol + H2SO4(aq): 2.0949481922096292e-19 mol + S[-1]: 1.5284126773537412e-21 mol + NiOH[+1]: 2.308303943633635e-22 mol + HS[-1]: 2.245725950219549e-22 mol + O2(aq): 1.5684406365603506e-22 mol + H2S(aq): 5.616945665179043e-23 mol + Zn(H3N)3[+2]: 1.0828039859149972e-23 mol + MgOH[+1]: 8.465802718615334e-24 mol + S[-2]: 1.4134101841459142e-27 mol + ClO[-1]: 6.669425356375107e-30 mol + HClO(aq): 6.06980767262749e-30 mol + Zn(H3N)4[+2]: 5.4881298434805796e-30 mol + H2(aq): 6.293546149167047e-36 mol + SbCl4[-1]: 3.859987079208046e-39 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 + Ni(H3N)6[+2]: 0.0 mol + SbS2[-1]: 0.0 mol + ZnClO4[+1]: 0.0 mol +volume: 1.0003038602179857 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.49887616097519 +pE: 8.5 +charge_balance: '-1.9740992135723903e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/flotation.yaml b/src/pyEQL/presets/flotation.yaml new file mode 100644 index 00000000..8cd8df42 --- /dev/null +++ b/src/pyEQL/presets/flotation.yaml @@ -0,0 +1,67 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34705795104686 mol + Na[+1]: 0.008593998316008145 mol + SO4[-2]: 0.005139603720497977 mol + SiO2(aq): 0.004222597366200851 mol + SiHO3[-1]: 0.0036844780636687874 mol + Mg[+2]: 0.0016761837349747763 mol + NaSiHO3(aq): 0.001327273910368786 mol + Ca[+2]: 0.001185310806301223 mol + MgSO4(aq): 0.0007276732080269763 mol + Si2H7O8[-1]: 0.0005859248042209519 mol + S[-0.4]: 0.0005851262810263594 mol + K[+1]: 0.00045244674549232115 mol + CaSO4(aq): 0.0002696736421140659 mol + NaSO4[-1]: 0.00018939367263256913 mol + OH[-1]: 7.364434189820467e-05 mol + CuOH[+1]: 3.1884978859516794e-05 mol + Ni[+2]: 1.8237400056002755e-05 mol + KSO4[-1]: 1.0018588619237425e-05 mol + SiH3O4[-1]: 8.244932670698159e-06 mol + Ni(OH)2(aq): 4.509100771315928e-06 mol + NiSO4(aq): 3.898819135537224e-06 mol + Si(HO2)2[-2]: 3.703978423664394e-06 mol + Sb(OH)3(aq): 1.6282054410119756e-06 mol + Zn(OH)2(aq): 1.5472877100617122e-06 mol + CaOH[+1]: 7.20978132098883e-07 mol + Ni(OH)3[-1]: 3.4844567342887745e-07 mol + Cu[+2]: 1.4354771534446732e-07 mol + CuO2[-2]: 9.866543782091957e-08 mol + NaOH(aq): 9.680738013251612e-08 mol + ZnOH[+1]: 6.435903977855192e-08 mol + CuSO4(aq): 5.1218706153828835e-08 mol + NiOH[+1]: 4.524880922665801e-08 mol + Zn(OH)3[-1]: 3.663668843033742e-08 mol + Sb(OH)4[-1]: 1.4370011549372916e-08 mol + Zn[+2]: 1.3628374514397459e-08 mol + KOH(aq): 8.743771435238968e-09 mol + ZnSO4(aq): 4.460179694579019e-09 mol + S[-0.5]: 1.483994779908989e-09 mol + H[+1]: 1.7261727667727842e-10 mol + Zn(OH)4[-2]: 6.541236503804064e-11 mol + Ni2OH[+3]: 5.3266355427777064e-11 mol + HSO4[-1]: 4.954920610892417e-11 mol + MgOH[+1]: 3.263937663743111e-12 mol + O2(aq): 1.844789366247557e-13 mol + Sb(OH)2[+1]: 8.980994651766634e-15 mol + S[-0.66666667]: 2.2853556964597572e-15 mol + KHSO4(aq): 1.1565082857344994e-15 mol + S[-1]: 2.085741421622351e-21 mol + H2SO4(aq): 6.1162874585674875e-24 mol + HS[-1]: 1.398519914561494e-24 mol + H2S(aq): 1.8638616519193285e-27 mol + S[-2]: 1.6867518324047386e-27 mol + H2(aq): 1.8315514675853914e-40 mol + Sb2HS4[-1]: 0.0 mol + SbS2[-1]: 0.0 mol +volume: 1.000332071732009 l +temperature: 298.15 K +pressure: 1 atm +pH: 9.763059932365861 +pE: 8.5 +charge_balance: '2.24242508938715e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/flue_gas.yaml b/src/pyEQL/presets/flue_gas.yaml new file mode 100644 index 00000000..8e984ea6 --- /dev/null +++ b/src/pyEQL/presets/flue_gas.yaml @@ -0,0 +1,50 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.39139143139797 mol + Na[+1]: 0.05498186451432131 mol + SO4[-2]: 0.04321182034817386 mol + HSO4[-1]: 0.02139354132687436 mol + Ca[+2]: 0.01944902959850466 mol + H[+1]: 0.017673140980629568 mol + CaSO4(aq): 0.010665636886118306 mol + S[-0.4]: 0.0051848367880623115 mol + NaSO4[-1]: 0.003948190608802997 mol + Zn[+2]: 0.00014499622911755825 mol + AsH3O4(aq): 0.0001341747899008529 mol + ZnSO4(aq): 0.00011437934473693294 mol + As(HO2)2[-1]: 7.125815328777355e-05 mol + AsHO2(aq): 8.733994507500761e-06 mol + As(OH)3(aq): 7.614401780408704e-06 mol + H2SO4(aq): 2.1576430104317635e-07 mol + S[-0.5]: 9.6450018064844e-09 mol + AsHO4[-2]: 2.1240138116281104e-09 mol + H2S(aq): 2.278924185776758e-11 mol + ZnOH[+1]: 5.12296657108022e-12 mol + OH[-1]: 9.100891583903174e-13 mol + AsH2O3[-1]: 4.3561103645612966e-13 mol + AsO2[-1]: 4.1765979734817214e-13 mol + CaOH[+1]: 8.85089327057729e-14 mol + S[-0.66666667]: 1.0894522473460889e-14 mol + NaOH(aq): 4.666554583661262e-15 mol + HS[-1]: 2.116548366586322e-16 mol + AsO4[-3]: 1.84734001551002e-18 mol + Zn(OH)2(aq): 1.1202870666832876e-18 mol + AsHS2(aq): 7.086232801251348e-20 mol + S[-1]: 7.292884176394273e-21 mol + AsHO3[-2]: 7.642224970375495e-22 mol + H2(aq): 1.5854424501207152e-24 mol + S[-2]: 4.003737571923656e-27 mol + Zn(OH)3[-1]: 3.238785736945798e-28 mol + Zn(OH)4[-2]: 9.886263114864379e-39 mol + AsH3(aq): 0.0 mol + O2(aq): 0.0 mol +volume: 1.0012434962864216 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.7532259661971545 +pE: 8.5 +charge_balance: '6.414144338078556e-06' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/gasification.yaml b/src/pyEQL/presets/gasification.yaml new file mode 100644 index 00000000..ba3ad80b --- /dev/null +++ b/src/pyEQL/presets/gasification.yaml @@ -0,0 +1,52 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.33385719406224 mol + Na[+1]: 0.03849195147438811 mol + Cl[-1]: 0.01963126521846032 mol + SO4[-2]: 0.008868082211436562 mol + S[-0.4]: 0.00593070383366762 mol + NaSO4[-1]: 0.0012036280230650342 mol + AlO2[-1]: 0.00015570101180919198 mol + NaCl(aq): 0.00011048974634156768 mol + Al13(H6O7)4[+7]: 3.314127617907354e-05 mol + AlHO2(aq): 5.253295303524817e-06 mol + Ba[+2]: 1.5685061991098553e-06 mol + NaAlO2(aq): 9.65808036129724e-07 mol + OH[-1]: 8.35925801756399e-07 mol + Al(OH)2[+1]: 6.480999631676164e-08 mol + H[+1]: 1.6949993751821518e-08 mol + S[-0.5]: 1.0001916698907212e-08 mol + HSO4[-1]: 6.540906556432585e-09 mol + NaOH(aq): 4.654974817763486e-09 mol + BaCl[+1]: 4.3798647775579176e-09 mol + AlOH[+2]: 7.726393416274807e-10 mol + HCl(aq): 5.018786179311697e-11 mol + BaOH[+1]: 1.970764509392543e-12 mol + Al[+3]: 1.9453774532835262e-12 mol + AlSO4[+1]: 1.9197016007853338e-12 mol + Al(SO4)2[-1]: 5.391301702685608e-13 mol + S[-0.66666667]: 1.0242333007841267e-14 mol + Al3(OH)4[+5]: 3.337621166314806e-18 mol + H2SO4(aq): 7.132434442215974e-20 mol + S[-1]: 6.215839357483458e-21 mol + O2(aq): 2.2974359553272522e-21 mol + HS[-1]: 2.1286148106013833e-22 mol + H2S(aq): 2.4963015200069777e-23 mol + S[-2]: 3.251358109752127e-27 mol + ClO[-1]: 7.246549831872826e-28 mol + HClO(aq): 3.1060491108728226e-28 mol + H2(aq): 1.6154203931917253e-36 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.000795599578788 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.771175844682497 +pE: 8.5 +charge_balance: '-4.356819267667991e-07' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/geothermal.yaml b/src/pyEQL/presets/geothermal.yaml new file mode 100644 index 00000000..c6fb266e --- /dev/null +++ b/src/pyEQL/presets/geothermal.yaml @@ -0,0 +1,67 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.323981487812674 mol + Na[+1]: 0.022515705271355258 mol + Cl[-1]: 0.022047859181240564 mol + K[+1]: 0.0015653672430979589 mol + SO4[-2]: 0.0009698827383519989 mol + SiO2(aq): 0.0007055058545021723 mol + HCO3[-1]: 0.000629217734020706 mol + Ca[+2]: 0.00030894538202713245 mol + S[-0.4]: 0.00021444077693680597 mol + CO2(aq): 9.420398344056751e-05 mol + NaSO4[-1]: 7.733346856602322e-05 mol + NaCl(aq): 6.251823423646876e-05 mol + NaHCO3(aq): 1.491593484832426e-05 mol + CaSO4(aq): 1.3186709752568064e-05 mol + KSO4[-1]: 6.521007645184471e-06 mol + CaHCO3[+1]: 1.2991247892310615e-06 mol + SiHO3[-1]: 1.240548686970652e-06 mol + Sr[+2]: 1.0725841221129678e-06 mol + NaSiHO3(aq): 9.68657638127791e-07 mol + KCl(aq): 8.244864361200328e-07 mol + CaCl[+1]: 7.926084901647491e-07 mol + CO3[-2]: 5.827021469586714e-07 mol + OH[-1]: 1.4835153448793876e-07 mol + CaCO3(aq): 1.2740856731142727e-07 mol + H[+1]: 8.571287492884343e-08 mol + SrSO4(aq): 6.10289654423618e-08 mol + NaCO3[-1]: 2.4939530894266432e-08 mol + CaCl2(aq): 1.4728347462384529e-08 mol + SrCl[+1]: 7.525457242715954e-09 mol + HSO4[-1]: 4.6303597843157205e-09 mol + S[-0.5]: 6.651776372187107e-10 mol + NaOH(aq): 4.226843363152297e-10 mol + CaOH[+1]: 3.776092274662618e-10 mol + HCl(aq): 3.128851949123189e-10 mol + SrCO3(aq): 1.5066445060692743e-10 mol + KOH(aq): 6.085729222574044e-11 mol + Si(HO2)2[-2]: 2.5175763937742225e-12 mol + Si2H7O8[-1]: 1.8563128032071063e-12 mol + SrOH[+1]: 4.645324929153207e-13 mol + KHSO4(aq): 3.734262457254551e-13 mol + S[-0.66666667]: 1.2528716167024197e-15 mol + H2SO4(aq): 2.835396834395549e-19 mol + SiH3O4[-1]: 1.0706693437404224e-19 mol + S[-1]: 1.3984944025247955e-21 mol + HS[-1]: 5.679652233788916e-22 mol + H2S(aq): 3.754895073354942e-22 mol + O2(aq): 3.0327282362025863e-24 mol + S[-2]: 1.3828543391496525e-27 mol + HClO(aq): 7.002304851770236e-29 mol + ClO[-1]: 2.909140591404094e-29 mol + H2(aq): 4.5124712171815976e-35 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.0003467243451043 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.067104492184217 +pE: 8.5 +charge_balance: '1.304244090728514e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/leachate.yaml b/src/pyEQL/presets/leachate.yaml new file mode 100644 index 00000000..edd79c65 --- /dev/null +++ b/src/pyEQL/presets/leachate.yaml @@ -0,0 +1,58 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.554610111625465 mol + SO4[-2]: 0.14201874341568896 mol + HSO4[-1]: 0.12496221849157713 mol + Ca[+2]: 0.07832729694999295 mol + H[+1]: 0.07603641044081874 mol + S[-0.4]: 0.056117447118015404 mol + Al(SO4)2[-1]: 0.04132693524408839 mol + Fe[+2]: 0.04065732621633377 mol + AlSO4[+1]: 0.03975622866432752 mol + CaSO4(aq): 0.03604354208618698 mol + Al[+3]: 0.024021287327473887 mol + FeSO4(aq): 0.020299212986118725 mol + MgSO4(aq): 0.010457919787643367 mol + Mg[+2]: 0.009520365096549351 mol + Zn[+2]: 0.0023798487561358184 mol + ZnSO4(aq): 0.001575308881575445 mol + Cu[+2]: 0.0003652174831437683 mol + CuSO4(aq): 0.00026356755343769474 mol + H2SO4(aq): 4.810182247392258e-06 mol + AlOH[+2]: 1.975734001248256e-06 mol + S[-0.5]: 7.319038719002199e-08 mol + H2S(aq): 5.881302677039094e-10 mol + CuOH[+1]: 1.0742291995168847e-10 mol + FeOH[+1]: 7.33135430323393e-11 mol + Al(OH)2[+1]: 1.9601265728307193e-11 mol + ZnOH[+1]: 1.488231179998677e-11 mol + OH[-1]: 2.4205764470982484e-13 mol + Al3(OH)4[+5]: 8.000007180639662e-14 mol + CaOH[+1]: 6.308971031705183e-14 mol + S[-0.66666667]: 5.796273179882238e-14 mol + HS[-1]: 1.4603698480275731e-15 mol + AlHO2(aq): 3.090511913121796e-16 mol + Zn(OH)2(aq): 6.829287251861315e-19 mol + S[-1]: 2.720375645671363e-20 mol + Fe(OH)2(aq): 6.239716196479641e-21 mol + AlO2[-1]: 2.59481907368883e-21 mol + H2(aq): 2.4948691784765286e-23 mol + S[-2]: 9.229241933494227e-27 mol + Zn(OH)3[-1]: 5.131075535370178e-29 mol + Fe(OH)3[-1]: 6.0214053578338366e-30 mol + CuO2[-2]: 1.3486561989656458e-38 mol + Zn(OH)4[-2]: 6.008763330534212e-40 mol + Al13(H6O7)4[+7]: 0.0 mol + Fe(OH)4[-2]: 0.0 mol + MgOH[+1]: 0.0 mol + O2(aq): 0.0 mol +volume: 1.0032210903114116 l +temperature: 298.15 K +pressure: 1 atm +pH: 1.1203750472610867 +pE: 8.5 +charge_balance: '3.381229581942617e-05' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/mine_drainage.yaml b/src/pyEQL/presets/mine_drainage.yaml new file mode 100644 index 00000000..490f00ae --- /dev/null +++ b/src/pyEQL/presets/mine_drainage.yaml @@ -0,0 +1,54 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34305417056822 mol + SO4[-2]: 0.009163917285437327 mol + Ca[+2]: 0.006347604521984806 mol + CaSO4(aq): 0.0026862226157368368 mol + S[-0.4]: 0.0026706252253874438 mol + Mg[+2]: 0.0024302562020361296 mol + MgSO4(aq): 0.0014125277534167498 mol + Na[+1]: 0.0009442723531859107 mol + Cl[-1]: 0.00023362918796679917 mol + H[+1]: 0.00015098043565394808 mol + SiO2(aq): 0.00014625159681779033 mol + HSO4[-1]: 6.625010865635377e-05 mol + NaSO4[-1]: 2.5950095574718625e-05 mol + MgCl[+1]: 2.2991886801398412e-07 mol + CaCl[+1]: 2.170125726490524e-07 mol + NaCl(aq): 2.602989079006453e-08 mol + HCl(aq): 5.55457764157031e-09 mol + S[-0.5]: 5.1715715245838e-09 mol + SiHO3[-1]: 1.5589245142606017e-10 mol + OH[-1]: 9.015630029244735e-11 mol + CaCl2(aq): 4.0034473379341727e-11 mol + H2SO4(aq): 6.694554262174458e-12 mol + CaOH[+1]: 5.827733428008563e-12 mol + NaSiHO3(aq): 4.711043925494519e-12 mol + NaOH(aq): 9.920023502955432e-15 mol + S[-0.66666667]: 6.0809409556621205e-15 mol + H2S(aq): 1.7748699973052754e-15 mol + HS[-1]: 1.6304128647199825e-18 mol + Si(HO2)2[-2]: 2.0899275980037957e-19 mol + S[-1]: 4.237446899635916e-21 mol + Si2H7O8[-1]: 1.3741497509074695e-21 mol + S[-2]: 2.575415864801026e-27 mol + H2(aq): 1.3248048590027795e-28 mol + HClO(aq): 4.215566177084175e-34 mol + SiH3O4[-1]: 4.446281263149396e-35 mol + MgOH[+1]: 3.084695532655954e-35 mol + O2(aq): 3.4711256328230478e-37 mol + ClO[-1]: 1.0613134026742094e-37 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.0002432455962582 l +temperature: 298.15 K +pressure: 1 atm +pH: 3.8211849531803104 +pE: 8.5 +charge_balance: '-2.2424894954593064e-06' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/mine_tailings.yaml b/src/pyEQL/presets/mine_tailings.yaml new file mode 100644 index 00000000..0e88cd72 --- /dev/null +++ b/src/pyEQL/presets/mine_tailings.yaml @@ -0,0 +1,225 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.32527219686833 mol + SO4[-2]: 0.01910160189382241 mol + Na[+1]: 0.016135943554109248 mol + Ca[+2]: 0.0132591296125287 mol + Cl[-1]: 0.006799105732990569 mol + CaSO4(aq): 0.005915782251573327 mol + Mg[+2]: 0.0019789362717256495 mol + HCO3[-1]: 0.001973742593022422 mol + MgSO4(aq): 0.0017720815054770814 mol + NaSO4[-1]: 0.0007683749235863368 mol + K[+1]: 0.0007337879356678304 mol + NH4[+1]: 0.00030677626335466184 mol + F[-1]: 0.0002713733351148505 mol + CaHCO3[+1]: 0.00013185880850676043 mol + CO2(aq): 8.106424864179575e-05 mol + AlO2[-1]: 7.21358650371714e-05 mol + KSO4[-1]: 4.1917585475863976e-05 mol + CaCO3(aq): 3.934447215018118e-05 mol + NaHCO3(aq): 2.836153935813147e-05 mol + Al13(H6O7)4[+7]: 2.7137352943631618e-05 mol + Sr[+2]: 2.182718400646921e-05 mol + MgHCO3[+1]: 2.1175614210693753e-05 mol + Fe[+2]: 1.7617331147992993e-05 mol + SrSO4(aq): 1.2578163316166845e-05 mol + NaCl(aq): 1.1788083796343575e-05 mol + Mn[+2]: 1.0237577154435996e-05 mol + FeSO4(aq): 8.52690739893325e-06 mol + CaCl[+1]: 7.97763545706357e-06 mol + FeHCO3[+1]: 7.757801572531792e-06 mol + CO3[-2]: 7.748915626994612e-06 mol + MnSO4(aq): 7.71393647236464e-06 mol + CaF[+1]: 7.708726629855765e-06 mol + MgF[+1]: 5.997010184353961e-06 mol + NH3(aq): 5.901532231145853e-06 mol + MgCl[+1]: 4.8148241335673395e-06 mol + Zn[+2]: 4.170601286982106e-06 mol + AlHO2(aq): 3.799751215832479e-06 mol + MgCO3(aq): 2.9424811287724e-06 mol + ZnSO4(aq): 2.6762462987018688e-06 mol + S[-0.4]: 2.191695110560048e-06 mol + Ba[+2]: 2.0163282992765414e-06 mol + FeCO3(aq): 1.2804549786775764e-06 mol + Ni[+2]: 1.0206442908929442e-06 mol + Be[+2]: 6.445748750762927e-07 mol + AlF3(aq): 5.824007965578647e-07 mol + OH[-1]: 5.362442940359137e-07 mol + MnCO3(aq): 4.5879785962412735e-07 mol + NiSO4(aq): 4.2782256273905414e-07 mol + CuCO3(aq): 4.1239985864286373e-07 mol + NaF(aq): 2.8904654727845094e-07 mol + AlF2[+1]: 2.762278204234738e-07 mol + NaCO3[-1]: 1.7057026794383705e-07 mol + NaAlO2(aq): 1.3824138042481712e-07 mol + FeOH[+1]: 1.306640463407132e-07 mol + ZnOH[+1]: 1.072729702689935e-07 mol + KCl(aq): 1.0057635269905114e-07 mol + ZnHCO3[+1]: 9.020379084838129e-08 mol + Al(OH)2[+1]: 7.592255520520944e-08 mol + MnHCO3[+1]: 6.540270898113333e-08 mol + MnCl[+1]: 6.18697666688105e-08 mol + FeF[+1]: 4.615311874582133e-08 mol + ZnCO3(aq): 4.483558785150362e-08 mol + CaOH[+1]: 4.393420765668774e-08 mol + CuOH[+1]: 4.0861122944448516e-08 mol + AlF4[-1]: 3.948301273703769e-08 mol + CaCl2(aq): 3.900292595375919e-08 mol + FeCl[+1]: 3.6427419139048926e-08 mol + SrCl[+1]: 3.479796509749638e-08 mol + Cu[+2]: 3.377491870581662e-08 mol + MnF[+1]: 3.151070525299967e-08 mol + H[+1]: 2.7210549053137275e-08 mol + CuSO4(aq): 2.3629021707638217e-08 mol + SrCO3(aq): 2.1374766140188922e-08 mol + HSO4[-1]: 2.1100606487224136e-08 mol + CdCl[+1]: 2.0040101021538154e-08 mol + ZnCl[+1]: 1.9887566583014018e-08 mol + BeO2[-2]: 1.83988302208646e-08 mol + Zn(OH)2(aq): 1.5780626890026087e-08 mol + Cd[+2]: 1.4695434119799593e-08 mol + ZnHClO(aq): 1.168039855328932e-08 mol + UC3O11[-4]: 9.468799809085395e-09 mol + HF(aq): 7.451525132163294e-09 mol + ZnF[+1]: 6.7368923618820514e-09 mol + AlF[+2]: 6.6155116323928016e-09 mol + MnOH[+1]: 6.1718188872096014e-09 mol + Cu(CO3)2[-2]: 5.90196307306944e-09 mol + U(CO4)2[-2]: 3.6183473432439296e-09 mol + SrF[+1]: 3.4500572114010266e-09 mol + ZnH3N[+2]: 3.0398757778902658e-09 mol + CuH3N[+2]: 2.390845302209234e-09 mol + BaCl[+1]: 1.815567780306601e-09 mol + AlOH[+2]: 1.5200304526627071e-09 mol + BaCO3(aq): 1.1924770550137504e-09 mol + NaOH(aq): 9.2129220840296e-10 mol + CdHCO3[+1]: 3.6876446124903114e-10 mol + CdCl2(aq): 3.6117422538874874e-10 mol + NiCl[+1]: 3.0840522725086066e-10 mol + CuCl[+1]: 2.6220665358625073e-10 mol + BaF[+1]: 1.5021850266363007e-10 mol + U(HO2)2(aq): 1.4230619749852838e-10 mol + ZnCl2(aq): 9.656508172469441e-11 mol + KOH(aq): 8.581628797312531e-11 mol + CuF[+1]: 6.121463269818938e-11 mol + CdHClO(aq): 5.001606259880757e-11 mol + CdSO4(aq): 4.307581339130591e-11 mol + Cu(H3N)2[+2]: 3.841840401501174e-11 mol + Fe(OH)2(aq): 3.565050585091786e-11 mol + CdH3N[+2]: 3.0367404538402834e-11 mol + CdOH[+1]: 2.741993975955656e-11 mol + HCl(aq): 2.7058021168222997e-11 mol + SrOH[+1]: 2.483028965547338e-11 mol + UCO5(aq): 2.3415395747123397e-11 mol + CdCO3(aq): 1.8809389783559104e-11 mol + S[-0.5]: 1.823923373838429e-11 mol + CuH2CO5[-2]: 1.7725474561828078e-11 mol + AlSO4[+1]: 1.1321484238353276e-11 mol + UH3O5[-1]: 9.75365045623909e-12 mol + Ni(OH)2(aq): 8.410077335626932e-12 mol + Al(SO4)2[-1]: 6.334060149940912e-12 mol + Al[+3]: 6.248876543439832e-12 mol + Ni(H3N)2[+2]: 4.711682754687678e-12 mol + Zn(H3N)2[+2]: 2.8943833048059576e-12 mol + Zn(OH)3[-1]: 2.7074947620190217e-12 mol + Mn2(OH)3[+1]: 2.5013321428383957e-12 mol + BaOH[+1]: 1.5154629446781566e-12 mol + FeCl2(aq): 8.125039668471974e-13 mol + KHSO4(aq): 6.673453789858806e-13 mol + CdCl3[-1]: 6.205783981922122e-13 mol + CuCl2(aq): 5.739667196897062e-13 mol + UHO3[+1]: 5.291474782053362e-13 mol + Mn(OH)2(aq): 5.203825999072626e-13 mol + HF2[-1]: 4.871587625049219e-13 mol + Cd(CO3)2[-2]: 4.0128477857851405e-13 mol + MnCl3[-1]: 3.7632785961369603e-13 mol + ZnCl3[-1]: 3.5721995680480513e-13 mol + Mn2OH[+3]: 1.7921916155153647e-13 mol + Cu(H3N)3[+2]: 1.504456703716453e-13 mol + U2H3CO10[-1]: 1.0266562199608504e-13 mol + Fe(OH)3[-1]: 7.856137390502858e-14 mol + Cd(OH)2(aq): 5.1153586643130963e-14 mol + UO2F[+1]: 4.9135520599169044e-14 mol + Cd(H3N)2[+2]: 4.143253013914877e-14 mol + ZnCl4[-2]: 2.992797854382638e-14 mol + U(OF)2(aq): 2.4694769276223625e-14 mol + USO6(aq): 1.3532595045094735e-14 mol + NH4SO4[-1]: 1.0772536005599023e-14 mol + Ni(OH)3[-1]: 4.7091590934251445e-15 mol + UO2[+2]: 3.974250081518572e-15 mol + Zn(H3N)3[+2]: 2.75585429380721e-15 mol + U(SO5)2[-2]: 2.2983934209338678e-15 mol + Ni2OH[+3]: 1.2904431804940659e-15 mol + UO2F3[-1]: 1.2314505506356474e-15 mol + FeCl4[-2]: 1.7383203799687322e-16 mol + S[-0.66666667]: 9.21662041317372e-17 mol + CuO2[-2]: 4.89588671119417e-17 mol + Zn(OH)4[-2]: 4.2160292499610124e-17 mol + Mn(OH)3[-1]: 2.7018805189849166e-17 mol + Al3(OH)4[+5]: 1.8921209735967545e-17 mol + UClO2[+1]: 1.539098139597421e-17 mol + U(H2O3)2[-2]: 1.3883634687174203e-17 mol + Cd2OH[+3]: 4.940729616194209e-18 mol + U(OF2)2[-2]: 3.2715481355166118e-18 mol + Zn(H3N)4[+2]: 1.3968686662487638e-18 mol + H2SO4(aq): 3.592181904332951e-19 mol + Cd(OH)3[-1]: 3.2138045639630257e-19 mol + MgOH[+1]: 1.65128673485749e-20 mol + Fe(OH)4[-2]: 7.175382549656883e-21 mol + U(ClO)2(aq): 3.2749850583867076e-21 mol + NiOH[+1]: 9.43671726001985e-22 mol + CuCl4[-2]: 7.975040464150455e-22 mol + Cd(H3N)4[+2]: 3.845815701023254e-22 mol + O2(aq): 3.580237511028866e-22 mol + S[-1]: 2.760082384628155e-22 mol + U3H5O11[+1]: 1.890398364823189e-22 mol + UO2[+1]: 1.8757098329347207e-22 mol + U3H7O13[-1]: 1.2551211979135268e-22 mol + HS[-1]: 6.995005179803218e-23 mol + Mn(OH)4[-2]: 2.089787514523719e-23 mol + H2S(aq): 1.278937176307275e-23 mol + U2HO5[+3]: 1.6187751784091006e-24 mol + Cd(OH)4[-2]: 2.6457905035562347e-25 mol + U3(H2O5)2[+2]: 4.0623156758305645e-26 mol + U3H5CO13[+1]: 6.376983036105778e-27 mol + U3H3CO12[+1]: 5.147914369787268e-27 mol + S[-2]: 7.0562245633860385e-28 mol + U(OH)4(aq): 4.994945975285267e-28 mol + U4H7O15[+1]: 2.4484539262330894e-28 mol + ClO[-1]: 9.89964502097287e-29 mol + HClO(aq): 6.624608173139319e-29 mol + UC3O11[-5]: 5.216707172602235e-29 mol + Ni(H3N)6[+2]: 2.803982869432125e-29 mol + H2(aq): 4.067372218764008e-36 mol + U(CO3)4[-4]: 2.9389552561459914e-39 mol + U11H12(C3O26)2[-2]: 0.0 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol + U(CO3)5[-6]: 0.0 mol + U(SO4)2(aq): 0.0 mol + U[+3]: 0.0 mol + U[+4]: 0.0 mol + UCl[+3]: 0.0 mol + UF[+3]: 0.0 mol + UF2[+2]: 0.0 mol + UF3[+1]: 0.0 mol + UF4(aq): 0.0 mol + UF5[-1]: 0.0 mol + UF6[-2]: 0.0 mol + UClO5[+1]: 0.0 mol + UOH[+3]: 0.0 mol + USO4[+2]: 0.0 mol + ZnClO4[+1]: 0.0 mol +volume: 1.0001021415248994 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.565307052194184 +pE: 8.5 +charge_balance: '-9.023576557576874e-10' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/plating.yaml b/src/pyEQL/presets/plating.yaml new file mode 100644 index 00000000..c1328551 --- /dev/null +++ b/src/pyEQL/presets/plating.yaml @@ -0,0 +1,114 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.35161243885129 mol + SO4[-2]: 0.012201256859377396 mol + Fe[+2]: 0.005774870146475631 mol + AlSO4[+1]: 0.0021107406063515643 mol + FeSO4(aq): 0.0019954910523830795 mol + As(HO2)2[-1]: 0.001937445689539736 mol + Al[+3]: 0.0015706231617865392 mol + S[-0.4]: 0.0015063987562266468 mol + Zn[+2]: 0.00148869772567252 mol + Ni[+2]: 0.0013899391777305173 mol + H[+1]: 0.0013666156185009862 mol + Al(SO4)2[-1]: 0.0007577944367038837 mol + ZnSO4(aq): 0.0006820089349863961 mol + HSO4[-1]: 0.0006700621566454413 mol + Cr[+3]: 0.0005562610779682804 mol + Sn(OH)4(aq): 0.0004353514631458112 mol + NiSO4(aq): 0.0004159500716165978 mol + AsH3O4(aq): 0.00032479237768591717 mol + Cu[+2]: 0.00014478213317337422 mol + NH4[+1]: 0.00011934057083713298 mol + CuSO4(aq): 7.231402461522476e-05 mol + Cd[+2]: 6.256167229686426e-05 mol + CrOH[+2]: 2.4851677237779535e-05 mol + AlOH[+2]: 7.861091127709792e-06 mol + Cr3(OH)4[+5]: 9.089270709000842e-07 mol + AsHO4[-2]: 5.18764772393433e-07 mol + Sn(OH)3[+1]: 2.7529412304499407e-07 mol + AsHO2(aq): 1.3799191200174267e-07 mol + CdSO4(aq): 1.3270626831660606e-07 mol + As(OH)3(aq): 1.2058598072931233e-07 mol + Cr(OH)2[+1]: 2.2996170700033877e-08 mol + Al(OH)2[+1]: 8.465295996441381e-09 mol + CuOH[+1]: 3.696913283872481e-09 mol + S[-0.5]: 3.303153343431786e-09 mol + FeOH[+1]: 9.039960144871905e-10 mol + ZnOH[+1]: 8.081769600297208e-10 mol + H2SO4(aq): 6.016610976482394e-10 mol + Sn(OH)2[+2]: 1.1808053041235535e-10 mol + CuH3N[+2]: 7.948753219598704e-11 mol + NH3(aq): 4.677683814803887e-11 mol + Al3(OH)4[+5]: 3.8072291072699154e-11 mol + OH[-1]: 1.0154188894774256e-11 mol + AlHO2(aq): 8.565461950061522e-12 mol + ZnH3N[+2]: 8.415706243287534e-12 mol + CdOH[+1]: 2.497333948813857e-12 mol + SnOH[+3]: 2.3018698991956473e-12 mol + CdH3N[+2]: 1.016333804992899e-12 mol + H2S(aq): 1.2669012222011257e-13 mol + Cr(OH)3(aq): 8.008529430667488e-14 mol + AsH2O3[-1]: 7.748541701472604e-14 mol + AsO2[-1]: 7.411796055574812e-14 mol + Ni2OH[+3]: 4.411437781847175e-14 mol + S[-0.66666667]: 4.398009722016087e-15 mol + AsO4[-3]: 3.278227343354714e-15 mol + AlO2[-1]: 3.082999209163244e-15 mol + NH4SO4[-1]: 2.710175835312057e-15 mol + Zn(OH)2(aq): 2.405071930338904e-15 mol + Cd2OH[+3]: 1.6958725959652193e-15 mol + Sn[+4]: 1.2239060453176655e-15 mol + HS[-1]: 1.3106721071102719e-17 mol + Cu(H3N)2[+2]: 1.011920091165571e-17 mol + Fe(OH)2(aq): 4.9895774460286616e-18 mol + Ni(OH)2(aq): 4.890095506079196e-18 mol + Ni(H3N)2[+2]: 3.942608622689396e-19 mol + Cd(OH)2(aq): 9.424837547929368e-20 mol + Zn(H3N)2[+2]: 6.348193222074095e-20 mol + Cr(OH)4[-1]: 3.348004664171269e-20 mol + Cd(H3N)2[+2]: 1.0985744974234796e-20 mol + S[-1]: 3.470314748544648e-21 mol + Cr[+2]: 2.7870385991025886e-21 mol + AsHO3[-2]: 1.2211220821823897e-21 mol + SnSO4[+2]: 9.123558012912692e-22 mol + Sn(SO4)2(aq): 3.737208483996355e-22 mol + Zn(OH)3[-1]: 7.828189822116681e-24 mol + CrHO4[-1]: 6.559220454352853e-25 mol + Cu(H3N)3[+2]: 3.1393949472212255e-25 mol + Fe(OH)3[-1]: 2.085917109523008e-25 mol + Ni(OH)3[-1]: 5.194582159590706e-26 mol + AsHS2(aq): 3.448778152747326e-26 mol + H2(aq): 1.0687387974323896e-26 mol + S[-2]: 2.3758689587524137e-27 mol + Zn(H3N)3[+2]: 4.7886126273633545e-28 mol + NiOH[+1]: 4.614926967436428e-28 mol + Sn[+2]: 4.521806595231824e-28 mol + CrO4[-2]: 3.1819589002418285e-28 mol + Cr(HO2)2(aq): 2.853236017809894e-29 mol + SnOH[+1]: 2.3700726141896684e-29 mol + Cd(OH)3[-1]: 1.1233294676278719e-29 mol + Sn(OH)2(aq): 1.940449162959721e-30 mol + CuO2[-2]: 2.9968402897155827e-32 mol + Zn(OH)4[-2]: 2.1515417316594378e-33 mol + CrO4[-3]: 1.549775682583279e-34 mol + Zn(H3N)4[+2]: 1.922951770153023e-36 mol + Sn(OH)3[-1]: 6.5356827922033105e-37 mol + Fe(OH)4[-2]: 3.3626794699277704e-37 mol + Cd(H3N)4[+2]: 6.400225116064145e-39 mol + Cd(OH)4[-2]: 1.6322834514583315e-40 mol + Al13(H6O7)4[+7]: 0.0 mol + AsH3(aq): 0.0 mol + Cr2O7[-2]: 0.0 mol + Ni(H3N)6[+2]: 0.0 mol + O2(aq): 0.0 mol +volume: 1.000456951376015 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.86455202634135 +pE: 8.5 +charge_balance: '4.804152838880656e-07' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/pw_conv.yaml b/src/pyEQL/presets/pw_conv.yaml new file mode 100644 index 00000000..25b18def --- /dev/null +++ b/src/pyEQL/presets/pw_conv.yaml @@ -0,0 +1,62 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 54.46678993223503 mol + Cl[-1]: 0.9495137038908884 mol + Na[+1]: 0.8316036534743889 mol + NaCl(aq): 0.05707165272305622 mol + Ca[+2]: 0.04609657589267803 mol + Mg[+2]: 0.011088725951956296 mol + S[-0.4]: 0.003143628487186068 mol + MgCl[+1]: 0.0023021396442650882 mol + CaCl[+1]: 0.001943730755789315 mol + CaCl2(aq): 0.000886022112195461 mol + K[+1]: 0.000646126865871585 mol + HCO3[-1]: 0.0004303271487800407 mol + SO4[-2]: 0.0003526926681313229 mol + NaSO4[-1]: 0.00028235650632298174 mol + NaHCO3(aq): 0.00022932304279879432 mol + CaSO4(aq): 7.692147151723707e-05 mol + CaHCO3[+1]: 5.365518890609869e-05 mol + CO2(aq): 4.755975654129538e-05 mol + MgSO4(aq): 4.521769417570844e-05 mol + MgHCO3[+1]: 1.6909388908139183e-05 mol + KCl(aq): 7.718745043095533e-06 mol + CaCO3(aq): 3.48845102851911e-06 mol + CO3[-2]: 8.791097701679777e-07 mol + MgCO3(aq): 5.119787188561396e-07 mol + NaCO3[-1]: 4.274068243358619e-07 mol + KSO4[-1]: 2.441712092513614e-07 mol + OH[-1]: 1.6331443233903786e-07 mol + H[+1]: 1.0573726103456839e-07 mol + CaOH[+1]: 2.421646188890465e-08 mol + HCl(aq): 1.1398386509607135e-08 mol + NaOH(aq): 1.0090684016999267e-08 mol + S[-0.5]: 7.406724858327822e-09 mol + HSO4[-1]: 6.746673094300511e-10 mol + KOH(aq): 1.4899322210862996e-11 mol + KHSO4(aq): 1.2543785793277986e-14 mol + S[-0.66666667]: 1.0596437250029984e-14 mol + MgOH[+1]: 2.568692157970301e-19 mol + H2SO4(aq): 3.706233914388485e-20 mol + S[-1]: 8.984186542119372e-21 mol + HS[-1]: 1.151144189862116e-21 mol + H2S(aq): 6.586009248818978e-22 mol + O2(aq): 1.2157120222751037e-24 mol + S[-2]: 5.359850444312462e-27 mol + HClO(aq): 1.8241443120615537e-27 mol + ClO[-1]: 8.447707016343783e-28 mol + H2(aq): 4.786994634092296e-35 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 0.9993511035163933 l +temperature: 298.15 K +pressure: 1 atm +pH: 6.97549003989832 +pE: 8.5 +charge_balance: '2.5839689214950314e-06' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/pw_unconv.yaml b/src/pyEQL/presets/pw_unconv.yaml new file mode 100644 index 00000000..8dafad40 --- /dev/null +++ b/src/pyEQL/presets/pw_unconv.yaml @@ -0,0 +1,46 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.20994919857071 mol + Cl[-1]: 0.13818789890580607 mol + Na[+1]: 0.1353078182203646 mol + HCO3[-1]: 0.002942677216502021 mol + Ca[+2]: 0.002886861887736707 mol + NaCl(aq): 0.0018273468209780532 mol + S[-0.4]: 0.0004496848758843769 mol + NaHCO3(aq): 0.00032546737212412385 mol + CO2(aq): 0.00018767579479547506 mol + CaHCO3[+1]: 3.676206259908405e-05 mol + CaCl[+1]: 3.0044502672130316e-05 mol + CO3[-2]: 8.105227008338181e-06 mol + CaCO3(aq): 6.356280752480782e-06 mol + CaCl2(aq): 2.6974922149816967e-06 mol + NaCO3[-1]: 1.2465102979801857e-06 mol + OH[-1]: 3.4099311710381645e-07 mol + H[+1]: 4.5691590898680104e-08 mol + CaOH[+1]: 5.2018712270363416e-09 mol + NaOH(aq): 4.489946146471046e-09 mol + S[-0.5]: 1.3442083389263348e-09 mol + HCl(aq): 8.557233334859357e-10 mol + S[-0.66666667]: 2.4398523846894637e-15 mol + S[-1]: 2.624494997330747e-21 mol + HS[-1]: 3.3681086256538983e-22 mol + H2S(aq): 9.628699657520738e-23 mol + O2(aq): 4.758421046123989e-23 mol + S[-2]: 2.3411186616179234e-27 mol + HClO(aq): 7.702834450012886e-28 mol + ClO[-1]: 7.330352692453056e-28 mol + H2(aq): 1.0837157608843413e-35 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.0002407422198851 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.340268260765992 +pE: 8.5 +charge_balance: '2.536872420123251e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/refining.yaml b/src/pyEQL/presets/refining.yaml new file mode 100644 index 00000000..0d9c07ac --- /dev/null +++ b/src/pyEQL/presets/refining.yaml @@ -0,0 +1,110 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.322346336534586 mol + Na[+1]: 0.03209437704429066 mol + Cl[-1]: 0.014305212179141583 mol + SO4[-2]: 0.009648983712932538 mol + NH4[+1]: 0.0023898195052751378 mol + NaSO4[-1]: 0.0009479212718646094 mol + NH3(aq): 0.00011167756100178137 mol + NaCl(aq): 5.4752933997811594e-05 mol + Fe[+2]: 2.0545199345175492e-05 mol + FeSO4(aq): 7.250642096519717e-06 mol + Zn[+2]: 5.7348030261117096e-06 mol + Mn[+2]: 4.236714594349508e-06 mol + ZnSO4(aq): 2.6832466281668686e-06 mol + Ni[+2]: 2.3706113467551393e-06 mol + MnSO4(aq): 2.327677232828125e-06 mol + S[-0.4]: 2.007703713789435e-06 mol + OH[-1]: 1.1652601943082958e-06 mol + NiSO4(aq): 7.245432467127433e-07 mol + FeOH[+1]: 3.9063964771078415e-07 mol + ZnOH[+1]: 3.781465247872532e-07 mol + CdCl[+1]: 2.9646340812651207e-07 mol + CuOH[+1]: 2.304353599464129e-07 mol + Zn(OH)2(aq): 1.3365271343247218e-07 mol + FeCl[+1]: 1.0583764737900217e-07 mol + CuH3N[+2]: 9.649936059869412e-08 mol + ZnHClO(aq): 9.613969689920954e-08 mol + Cd[+2]: 8.555482683877602e-08 mol + ZnH3N[+2]: 7.669371582638615e-08 mol + Cu[+2]: 7.429903301124922e-08 mol + ZnCl[+1]: 6.813072531742283e-08 mol + MnCl[+1]: 6.378991627345239e-08 mol + CuSO4(aq): 3.7900877949044176e-08 mol + Cu(H3N)2[+2]: 2.9345153398005984e-08 mol + CdCl2(aq): 1.247565107320958e-08 mol + H[+1]: 1.1574611920405272e-08 mol + MnOH[+1]: 6.547796432210225e-09 mol + HSO4[-1]: 5.447192131147281e-09 mol + NaOH(aq): 4.4032163208318606e-09 mol + Ni(H3N)2[+2]: 3.799882825157153e-09 mol + CdH3N[+2]: 3.3084261333653982e-09 mol + Cu(H3N)3[+2]: 2.174707558265139e-09 mol + NiCl[+1]: 1.7846342007191876e-09 mol + CdHClO(aq): 1.777724309932213e-09 mol + CuCl[+1]: 1.4370573159453528e-09 mol + Zn(H3N)2[+2]: 1.3819237884475107e-09 mol + ZnCl2(aq): 7.724257750618681e-10 mol + CdOH[+1]: 4.173939296325886e-10 mol + Fe(OH)2(aq): 2.5607644615812264e-10 mol + CdSO4(aq): 1.864995654319074e-10 mol + Ni(OH)2(aq): 1.2031496064307814e-10 mol + Cd(H3N)2[+2]: 8.542388680108351e-11 mol + Zn(OH)3[-1]: 4.999961176639816e-11 mol + CdCl3[-1]: 4.542345457043161e-11 mol + HCl(aq): 2.6298978704802708e-11 mol + Zn(H3N)3[+2]: 2.490051937762656e-11 mol + S[-0.5]: 1.632008798689575e-11 mol + CuCl2(aq): 7.34500968361491e-12 mol + Mn2(OH)3[+1]: 6.764598806624044e-12 mol + ZnCl3[-1]: 6.0549337434822765e-12 mol + FeCl2(aq): 5.512042326810443e-12 mol + MnCl3[-1]: 1.919783435709934e-12 mol + Cd(OH)2(aq): 1.8708520451093126e-12 mol + Mn(OH)2(aq): 1.3264426675724247e-12 mol + Fe(OH)3[-1]: 1.2304344607635776e-12 mol + ZnCl4[-2]: 9.648302539530895e-13 mol + Zn(H3N)4[+2]: 2.3885362381634646e-13 mol + Ni(OH)3[-1]: 1.4689549777269845e-13 mol + Mn2OH[+3]: 6.424411542041434e-14 mol + NH4SO4[-1]: 5.262835738503635e-14 mol + Ni2OH[+3]: 1.4571211220128645e-14 mol + FeCl4[-2]: 4.7528461897802594e-15 mol + CuO2[-2]: 2.8298222070204928e-15 mol + Zn(OH)4[-2]: 1.5237401521484802e-15 mol + Cd2OH[+3]: 3.646156227525316e-16 mol + Cd(H3N)4[+2]: 2.8397136686383565e-16 mol + Mn(OH)3[-1]: 1.5016797875138413e-16 mol + S[-0.66666667]: 8.055342890916988e-17 mol + Cd(OH)3[-1]: 2.562880135268938e-17 mol + NiOH[+1]: 7.179327680469067e-19 mol + Fe(OH)4[-2]: 2.199392630610162e-19 mol + H2SO4(aq): 4.253680428542117e-20 mol + CuCl4[-2]: 4.1131584578238106e-20 mol + O2(aq): 9.914083375614672e-21 mol + Ni(H3N)6[+2]: 2.9004537257384154e-21 mol + S[-1]: 2.3563011705493185e-22 mol + Mn(OH)4[-2]: 2.273116083699869e-22 mol + Cd(OH)4[-2]: 4.129263283500624e-23 mol + HS[-1]: 2.9709606918347824e-23 mol + H2S(aq): 2.500052582403957e-24 mol + ClO[-1]: 1.0987240447920904e-27 mol + S[-2]: 6.023944263126339e-28 mol + HClO(aq): 3.3725468045166994e-28 mol + H2(aq): 7.839061881124633e-37 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol + ZnClO4[+1]: 0.0 mol +volume: 1.0005383991365675 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.936727322168056 +pE: 8.5 +charge_balance: '1.0614980994267212e-09' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/semiconductor.yaml b/src/pyEQL/presets/semiconductor.yaml new file mode 100644 index 00000000..0addf211 --- /dev/null +++ b/src/pyEQL/presets/semiconductor.yaml @@ -0,0 +1,63 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.34446603833366 mol + F[-1]: 0.00470269741393121 mol + SiO2(aq): 0.0031064274632715584 mol + NH4[+1]: 0.0015957987311308087 mol + K[+1]: 0.0009105334590984134 mol + Ca[+2]: 0.000862011254863002 mol + S[-0.4]: 0.00026646826230241943 mol + Mg[+2]: 0.00022391144261905442 mol + MgF[+1]: 1.665618719088912e-05 mol + CaF[+1]: 1.3324235662209676e-05 mol + NH3(aq): 1.1789345210876847e-05 mol + SiHO3[-1]: 5.389366457793729e-06 mol + HF(aq): 4.209488830496722e-07 mol + Sn(OH)4(aq): 2.9793542240343364e-07 mol + OH[-1]: 1.4605161681461096e-07 mol + H[+1]: 7.676599238681739e-08 mol + Sb(OH)3(aq): 4.0948135508176157e-08 mol + CaOH[+1]: 1.3460529554180663e-09 mol + S[-0.5]: 7.462158773105251e-10 mol + Si2H7O8[-1]: 5.861769285951009e-10 mol + HF2[-1]: 4.260268583906821e-10 mol + SbH2O2F(aq): 1.154400984105125e-10 mol + KOH(aq): 4.056320990854768e-11 mol + Si(HO2)2[-2]: 9.287260492682963e-12 mol + Sb(OH)4[-1]: 7.185586844334904e-13 mol + Sb(OH)2[+1]: 9.848935387973811e-14 mol + Sn(OH)3[+1]: 1.0169019439128385e-14 mol + SbH4NO2(aq): 1.2746513650483073e-15 mol + S[-0.66666667]: 1.2688846487240492e-15 mol + SiH3O4[-1]: 1.5609036471366015e-17 mol + SiF6[-2]: 8.936480079562174e-20 mol + S[-1]: 1.2786893043268e-21 mol + HS[-1]: 5.510649698627558e-22 mol + H2S(aq): 3.704283087818679e-22 mol + Sn(OH)2[+2]: 1.8500200114092635e-22 mol + O2(aq): 3.851309428359992e-24 mol + MgOH[+1]: 1.8496370970347685e-26 mol + S[-2]: 1.1632903972971836e-27 mol + SnOH[+3]: 1.2417579080100783e-28 mol + H2(aq): 4.038634971693468e-35 mol + Sn[+4]: 3.3572558984008354e-36 mol + SbH4S2N(aq): 0.0 mol + Sb2HS4[-1]: 0.0 mol + SbS2[-1]: 0.0 mol + Sn(OH)2(aq): 0.0 mol + Sn(OH)3[-1]: 0.0 mol + Sn[+2]: 0.0 mol + SnF[+1]: 0.0 mol + SnF2(aq): 0.0 mol + SnF3[-1]: 0.0 mol + SnOH[+1]: 0.0 mol +volume: 1.0003142088673442 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.114967569140219 +pE: 8.5 +charge_balance: '2.2559888817032374e-09' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/smelting.yaml b/src/pyEQL/presets/smelting.yaml new file mode 100644 index 00000000..70122d9a --- /dev/null +++ b/src/pyEQL/presets/smelting.yaml @@ -0,0 +1,87 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.3405826618702 mol + SO4[-2]: 0.0034593625495670938 mol + Ca[+2]: 0.003429668635906457 mol + CaSO4(aq): 0.0006959153617361026 mol + Cl[-1]: 0.00047928703834201067 mol + Mg[+2]: 0.00024156474164706865 mol + S[-0.4]: 0.00019154583034791396 mol + MgSO4(aq): 8.735827999358574e-05 mol + Na[+1]: 6.432374498025208e-05 mol + HCO3[-1]: 6.21629925045423e-05 mol + Fe[+2]: 1.733450779246081e-05 mol + K[+1]: 1.2571758471300457e-05 mol + CO2(aq): 3.946670205372558e-06 mol + FeSO4(aq): 3.6144082326809055e-06 mol + Zn[+2]: 2.5741719178845e-06 mol + CaHCO3[+1]: 1.6749353980017617e-06 mol + NaSO4[-1]: 8.931547237146958e-07 mol + ZnSO4(aq): 7.116053660183001e-07 mol + CaCO3(aq): 4.126254624226388e-07 mol + FeHCO3[+1]: 3.5508227523449315e-07 mol + OH[-1]: 3.504069074804836e-07 mol + CaCl[+1]: 2.2992690737240772e-07 mol + KSO4[-1]: 2.122865546701965e-07 mol + CO3[-2]: 1.281652927872121e-07 mol + FeOH[+1]: 1.248975459451939e-07 mol + MgHCO3[+1]: 1.1272002292405411e-07 mol + ZnOH[+1]: 6.432141451000264e-08 mol + MgCl[+1]: 5.815300720387061e-08 mol + FeCO3(aq): 4.838803955219721e-08 mol + H[+1]: 3.4460686765760056e-08 mol + MgCO3(aq): 1.2931893682639172e-08 mol + CaOH[+1]: 1.1654648706013775e-08 mol + Zn(OH)2(aq): 7.820287172411985e-09 mol + HSO4[-1]: 7.45432425905056e-09 mol + NaHCO3(aq): 4.47437570565803e-09 mol + NaCl(aq): 4.219612405781402e-09 mol + FeCl[+1]: 3.7830791400430874e-09 mol + ZnHCO3[+1]: 2.589897609144045e-09 mol + ZnCl[+1]: 1.2955857092019456e-09 mol + ZnCO3(aq): 1.0628306267649337e-09 mol + ZnHClO(aq): 6.288909325909024e-10 mol + S[-0.5]: 5.926940749616671e-10 mol + KCl(aq): 1.5685484645977958e-10 mol + CaCl2(aq): 1.0094043917690411e-10 mol + Fe(OH)2(aq): 2.8164151227901615e-11 mol + NaCO3[-1]: 1.7676037160477867e-11 mol + NaOH(aq): 3.035341241062197e-12 mol + HCl(aq): 2.943643444396536e-12 mol + KOH(aq): 1.2318350665735865e-12 mol + Zn(OH)3[-1]: 8.822563273610327e-13 mol + ZnCl2(aq): 5.648810493836223e-13 mol + Fe(OH)3[-1]: 4.081020233930469e-14 mol + FeCl2(aq): 7.57695842718734e-15 mol + KHSO4(aq): 5.145149076590744e-15 mol + S[-0.66666667]: 1.1135946383558975e-15 mol + ZnCl3[-1]: 1.492864996586971e-16 mol + Zn(OH)4[-2]: 7.050071179517139e-18 mol + ZnCl4[-2]: 6.973393248883729e-19 mol + H2SO4(aq): 1.9319360117493938e-19 mol + FeCl4[-2]: 6.456975171848327e-21 mol + Fe(OH)4[-2]: 1.9127907727808593e-21 mol + S[-1]: 1.2399635197827565e-21 mol + HS[-1]: 2.2644069962965353e-22 mol + O2(aq): 1.0728647515548413e-22 mol + H2S(aq): 6.344182019272939e-23 mol + MgOH[+1]: 7.590425461285462e-25 mol + S[-2]: 1.2346723911116545e-27 mol + HClO(aq): 3.912564064636832e-30 mol + ClO[-1]: 3.840606501515435e-30 mol + H2(aq): 7.625363592745176e-36 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol + ZnClO4[+1]: 0.0 mol +volume: 1.0002239078012376 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.462773302800523 +pE: 8.5 +charge_balance: '-4.1333972291778626e-08' +solvent: H2O(aq) +engine: native diff --git a/src/pyEQL/presets/tanning.yaml b/src/pyEQL/presets/tanning.yaml new file mode 100644 index 00000000..bad3b631 --- /dev/null +++ b/src/pyEQL/presets/tanning.yaml @@ -0,0 +1,66 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': 1.3.2.post1.dev89+g8391a3291 +solutes: + H2O(aq): 55.31223111560269 mol + Cl[-1]: 0.05417403973028091 mol + Na[+1]: 0.037964899747061055 mol + K[+1]: 0.01486764110307092 mol + NH4[+1]: 0.0008821953643728043 mol + Mg[+2]: 0.0008694416182182275 mol + SO4[-2]: 0.0007543599568116052 mol + S[-0.4]: 0.000547729170958493 mol + NaCl(aq): 0.00023015886684462427 mol + Ca[+2]: 0.0001445777041031674 mol + NaSO4[-1]: 8.052087714911585e-05 mol + KSO4[-1]: 3.799381462422835e-05 mol + MgSO4(aq): 3.737679986989451e-05 mol + NH3(aq): 2.8996449511391354e-05 mol + Mn[+2]: 1.995533120149679e-05 mol + MgCl[+1]: 1.7882208383936672e-05 mol + KCl(aq): 1.6984849584964678e-05 mol + CaSO4(aq): 3.1546490239924146e-06 mol + MnCl[+1]: 1.0386922432539966e-06 mol + OH[-1]: 8.573722469766053e-07 mol + CaCl[+1]: 7.490923392776199e-07 mol + MnSO4(aq): 7.354652669070112e-07 mol + CaCl2(aq): 3.039169779160785e-08 mol + MnOH[+1]: 2.117202064388823e-08 mol + H[+1]: 1.6244014394214915e-08 mol + NaOH(aq): 3.675552411245367e-09 mol + KOH(aq): 2.9612581787557602e-09 mol + S[-0.5]: 1.4749845043241998e-09 mol + CaOH[+1]: 8.429555849849175e-10 mol + HSO4[-1]: 5.53740126646001e-10 mol + MnCl3[-1]: 4.1118864118361723e-10 mol + HCl(aq): 1.3229891170757787e-10 mol + Mn2(OH)3[+1]: 4.992399694420694e-11 mol + Mn(OH)2(aq): 3.0269777766215333e-12 mol + Mn2OH[+3]: 1.0644155824116072e-12 mol + KHSO4(aq): 3.7719002306113494e-13 mol + S[-0.66666667]: 2.4118356302601294e-15 mol + NH4SO4[-1]: 1.3893492615102296e-15 mol + Mn(OH)3[-1]: 2.5186223606641363e-16 mol + H2SO4(aq): 5.8784425292112586e-21 mol + MgOH[+1]: 4.0941316517540455e-21 mol + O2(aq): 2.662550165199806e-21 mol + S[-1]: 2.337185520668966e-21 mol + Mn(OH)4[-2]: 2.9295449920077475e-22 mol + HS[-1]: 1.271028267862513e-22 mol + H2S(aq): 1.4521470879270814e-23 mol + ClO[-1]: 2.1107237405251818e-27 mol + S[-2]: 1.9615045211594313e-27 mol + HClO(aq): 8.80774773487316e-28 mol + H2(aq): 1.5033840225420848e-36 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.000581237864823 l +temperature: 298.15 K +pressure: 1 atm +pH: 7.789558989408271 +pE: 8.5 +charge_balance: '2.6100206576438127e-07' +solvent: H2O(aq) +engine: native From f7d5d3ce0e1dcebc63ce8b9cdf3258a310a74ea5 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Thu, 5 Feb 2026 18:08:24 -0500 Subject: [PATCH 5/8] Updated Solution.py type annotation --- pyproject.toml | 2 +- src/pyEQL/solution.py | 56 ++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 56 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index e94febf8..e67fc9e8 100644 --- a/pyproject.toml +++ b/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,Te,CaCl,CaF" +ignore-words-list = "nd,formate,Te,CaCl,CaF,ore" skip = "tests/test_files/*,src/pyEQL/database/*" diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 92b3b522..9574e9d8 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -2437,7 +2437,37 @@ def from_dict(cls, d: dict) -> Solution: @classmethod def from_preset( - cls, preset: Literal["seawater", "rainwater", "wastewater", "urine", "normal saline", "Ringers lactate"] + cls, + preset: Literal[ + "seawater", + "rainwater", + "wastewater", + "urine", + "normal saline", + "Ringers lactate", + "ash", + "batt_mfg", + "batt_recycling", + "coal_washing", + "CRL", + "drilling", + "excavation", + "FGD", + "flotation", + "flue_gas", + "gasification", + "geothermal", + "leachate", + "mine_drainage", + "mine_tailings", + "plating", + "pw_conv", + "pw_unconv", + "refining", + "semiconductor", + "smelting", + "tanning", + ], ) -> Solution: r"""Instantiate a solution from a preset composition. @@ -2461,6 +2491,28 @@ def from_preset( - 'urine' - typical human urine. See Table 3-15 of [me13]_ - 'normal saline' or 'NS' - normal saline solution used in medicine [saline]_ - 'Ringers lacatate' or 'RL' - Ringer's lactate solution used in medicine [lactate]_ + - 'ash' - bottom ash transport wastewater from fossil fuel combustion [kwptr2026]_ + - 'batt_mfg' - wastewater from lead-acid and legacy battery manufacturing processes [kwptr2026]_ + - 'batt_recycling' - wastewater from lithium ion battery recycling operations [kwptr2026]_ + - 'coal_washing' - wastewater generated from coal preparation and washing [kwptr2026]_ + - 'CRL' - combustion residual leachate (CRL) from fossil fuel combustion landfills [kwptr2026]_ + - 'drilling' - oil and gas drilling wastewater from drilling fluids and cuttings [kwptr2026]_ + - 'excavation' - wastewater from excavation in metal ore mining operations [kwptr2026]_ + - 'FGD' - flue gas desulfurization wastewater from SO2 removal from fossil fuel combustion [kwptr2026]_ + - 'flotation' - milling and flotation wastewater from metal ore extraction [kwptr2026]_ + - 'flue_gas' - wastewater from waste gas treatment during pyrometallurgical processing in metal ore and mining operations [kwptr2026]_ + - 'gasification' - wastewater from gasification of carbon-based feedstocks to syngas [kwptr2026]_ + - 'geothermal' - geothermal produced water from geothermal power generation [kwptr2026]_ + - 'leachate' - leachate from metal ore mining wastes [kwptr2026]_ + - 'mine_drainage' - acid mine drainage wastewater from coal and metal ore mining operations [kwptr2026]_ + - 'mine_tailings' - mine tailings pond water from collective metal ore and mining wastes [kwptr2026]_ + - 'plating' - typical wastewater from metal electroplating operations [kwptr2026]_ + - 'pw_conv' - produced water from conventional hydrocarbon production [kwptr2026]_ + - 'pw_unconv' - produced water from unconventional hydrocarbon production [kwptr2026]_ + - 'refining' - petroleum refining wastewater from crude oil refineries [kwptr2026]_ + - 'semiconductor' - semiconductor and electronics manufacturing wastewater [kwptr2026]_ + - 'smelting' - wastewater from metal ore smelting and refining from pyrometallurgical slags [kwptr2026]_ + - 'tanning' - wastewater from leather tanning and finishing operations [kwptr2026]_ References: .. [mf08] Millero, Frank J. "The composition of Standard Seawater and the definition of @@ -2472,6 +2524,8 @@ def from_preset( .. [saline] https://en.wikipedia.org/w/index.php?title=Saline_(medicine)&oldid=1298292693 .. [lactate] https://en.wikipedia.org/wiki/Ringer%27s_lactate_solution + + .. [kwptr2026] DOI: 10.21203/rs.3.rs-8743330/v2 """ # preset_dir = files("pyEQL") / "presets" # Path to the YAML and JSON files corresponding to the preset From 5def2b64f1c1e7ac5fcd2cf1e27f68f3e4fd57d4 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Fri, 6 Feb 2026 08:25:07 -0500 Subject: [PATCH 6/8] adding yaml in test_from_preset --- tests/test_solution.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/test_solution.py b/tests/test_solution.py index cd527792..38876042 100644 --- a/tests/test_solution.py +++ b/tests/test_solution.py @@ -832,10 +832,10 @@ def test_serialization(s1, s2, tmp_path): # assert s2_new.database != s2.database -def test_from_preset(tmp_path): - preset_name = "seawater" +@pytest.mark.parametrize("preset_name", ["seawater", "batt_mfg", "ash"]) +def test_from_preset(preset_name, tmp_path): solution = Solution.from_preset(preset_name) - preset_path = files("pyEQL") / "presets" / "seawater.yaml" + preset_path = files("pyEQL") / "presets" / f"{preset_name}.yaml" with open(str(preset_path)) as file: data = yaml.load(file, Loader=yaml.FullLoader) From b0fad0b51265a133c7c7aaf8e692380301fae29f Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Fri, 6 Feb 2026 09:08:20 -0500 Subject: [PATCH 7/8] adding all new yaml in test_from_preset --- tests/test_solution.py | 29 ++++++++++++++++++++++++++++- 1 file changed, 28 insertions(+), 1 deletion(-) diff --git a/tests/test_solution.py b/tests/test_solution.py index 38876042..ff10bb6d 100644 --- a/tests/test_solution.py +++ b/tests/test_solution.py @@ -832,7 +832,34 @@ def test_serialization(s1, s2, tmp_path): # assert s2_new.database != s2.database -@pytest.mark.parametrize("preset_name", ["seawater", "batt_mfg", "ash"]) +@pytest.mark.parametrize( + "preset_name", + [ + "seawater", + "ash", + "batt_mfg", + "batt_recycling", + "coal_washing", + "CRL", + "drilling", + "excavation", + "FGD", + "flotation", + "flue_gas", + "gasification", + "geothermal", + "leachate", + "mine_drainage", + "mine_tailings", + "plating", + "pw_conv", + "pw_unconv", + "refining", + "semiconductor", + "smelting", + "tanning", + ], +) def test_from_preset(preset_name, tmp_path): solution = Solution.from_preset(preset_name) preset_path = files("pyEQL") / "presets" / f"{preset_name}.yaml" From 4696cbba2b131588d80c58ff71a4c494c6cf4b3f Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Tue, 10 Feb 2026 17:47:52 -0500 Subject: [PATCH 8/8] included cache maxsize=8192 --- src/pyEQL/presets/flue_gas.yaml | 5 ----- src/pyEQL/presets/leachate.yaml | 3 --- src/pyEQL/presets/plating.yaml | 3 --- src/pyEQL/solution.py | 2 +- 4 files changed, 1 insertion(+), 12 deletions(-) diff --git a/src/pyEQL/presets/flue_gas.yaml b/src/pyEQL/presets/flue_gas.yaml index 8e984ea6..4e2ce735 100644 --- a/src/pyEQL/presets/flue_gas.yaml +++ b/src/pyEQL/presets/flue_gas.yaml @@ -2,12 +2,10 @@ '@class': Solution '@version': 1.3.2.post1.dev89+g8391a3291 solutes: - H2O(aq): 55.39139143139797 mol Na[+1]: 0.05498186451432131 mol SO4[-2]: 0.04321182034817386 mol HSO4[-1]: 0.02139354132687436 mol Ca[+2]: 0.01944902959850466 mol - H[+1]: 0.017673140980629568 mol CaSO4(aq): 0.010665636886118306 mol S[-0.4]: 0.0051848367880623115 mol NaSO4[-1]: 0.003948190608802997 mol @@ -22,7 +20,6 @@ solutes: AsHO4[-2]: 2.1240138116281104e-09 mol H2S(aq): 2.278924185776758e-11 mol ZnOH[+1]: 5.12296657108022e-12 mol - OH[-1]: 9.100891583903174e-13 mol AsH2O3[-1]: 4.3561103645612966e-13 mol AsO2[-1]: 4.1765979734817214e-13 mol CaOH[+1]: 8.85089327057729e-14 mol @@ -38,8 +35,6 @@ solutes: S[-2]: 4.003737571923656e-27 mol Zn(OH)3[-1]: 3.238785736945798e-28 mol Zn(OH)4[-2]: 9.886263114864379e-39 mol - AsH3(aq): 0.0 mol - O2(aq): 0.0 mol volume: 1.0012434962864216 l temperature: 298.15 K pressure: 1 atm diff --git a/src/pyEQL/presets/leachate.yaml b/src/pyEQL/presets/leachate.yaml index edd79c65..cf154bf1 100644 --- a/src/pyEQL/presets/leachate.yaml +++ b/src/pyEQL/presets/leachate.yaml @@ -2,11 +2,9 @@ '@class': Solution '@version': 1.3.2.post1.dev89+g8391a3291 solutes: - H2O(aq): 55.554610111625465 mol SO4[-2]: 0.14201874341568896 mol HSO4[-1]: 0.12496221849157713 mol Ca[+2]: 0.07832729694999295 mol - H[+1]: 0.07603641044081874 mol S[-0.4]: 0.056117447118015404 mol Al(SO4)2[-1]: 0.04132693524408839 mol Fe[+2]: 0.04065732621633377 mol @@ -28,7 +26,6 @@ solutes: FeOH[+1]: 7.33135430323393e-11 mol Al(OH)2[+1]: 1.9601265728307193e-11 mol ZnOH[+1]: 1.488231179998677e-11 mol - OH[-1]: 2.4205764470982484e-13 mol Al3(OH)4[+5]: 8.000007180639662e-14 mol CaOH[+1]: 6.308971031705183e-14 mol S[-0.66666667]: 5.796273179882238e-14 mol diff --git a/src/pyEQL/presets/plating.yaml b/src/pyEQL/presets/plating.yaml index c1328551..418db4b9 100644 --- a/src/pyEQL/presets/plating.yaml +++ b/src/pyEQL/presets/plating.yaml @@ -2,7 +2,6 @@ '@class': Solution '@version': 1.3.2.post1.dev89+g8391a3291 solutes: - H2O(aq): 55.35161243885129 mol SO4[-2]: 0.012201256859377396 mol Fe[+2]: 0.005774870146475631 mol AlSO4[+1]: 0.0021107406063515643 mol @@ -12,7 +11,6 @@ solutes: S[-0.4]: 0.0015063987562266468 mol Zn[+2]: 0.00148869772567252 mol Ni[+2]: 0.0013899391777305173 mol - H[+1]: 0.0013666156185009862 mol Al(SO4)2[-1]: 0.0007577944367038837 mol ZnSO4(aq): 0.0006820089349863961 mol HSO4[-1]: 0.0006700621566454413 mol @@ -43,7 +41,6 @@ solutes: CuH3N[+2]: 7.948753219598704e-11 mol NH3(aq): 4.677683814803887e-11 mol Al3(OH)4[+5]: 3.8072291072699154e-11 mol - OH[-1]: 1.0154188894774256e-11 mol AlHO2(aq): 8.565461950061522e-12 mol ZnH3N[+2]: 8.415706243287534e-12 mol CdOH[+1]: 2.497333948813857e-12 mol diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 9574e9d8..f3c84e08 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -186,7 +186,7 @@ def __init__( # per-instance cache of get_property and other calls that do not depend # on composition # see https://rednafi.com/python/lru_cache_on_methods/ - self.get_property = lru_cache()(self._get_property) + self.get_property = lru_cache(maxsize=8192)(self._get_property) self.get_molar_conductivity = lru_cache()(self._get_molar_conductivity) self.get_mobility = lru_cache()(self._get_mobility) self.default_diffusion_coeff = default_diffusion_coeff