From 144f691b07cc279c410157a670bf058a1e3b5008 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Fri, 20 Mar 2026 16:01:12 -0400 Subject: [PATCH 1/6] updating presets --- src/pyEQL/presets/CRL.yaml | 81 +++---- src/pyEQL/presets/FGD.yaml | 225 +++++++++++-------- src/pyEQL/presets/ash.yaml | 197 +++++++++------- src/pyEQL/presets/batt_mfg.yaml | 215 ++++++++++-------- src/pyEQL/presets/batt_recycling.yaml | 91 ++++++-- src/pyEQL/presets/coal_washing.yaml | 250 +++++++++++++++------ src/pyEQL/presets/drilling.yaml | 241 ++++++++++---------- src/pyEQL/presets/excavation.yaml | 215 ++++++++++-------- src/pyEQL/presets/flotation.yaml | 217 +++++++++++++----- src/pyEQL/presets/flue_gas.yaml | 69 ------ src/pyEQL/presets/gasification.yaml | 84 ++++--- src/pyEQL/presets/geothermal.yaml | 170 +++++++++----- src/pyEQL/presets/leachate.yaml | 126 ++++++----- src/pyEQL/presets/mine_drainage.yaml | 143 ++++++++---- src/pyEQL/presets/mine_tailings.yaml | 312 ++++++++------------------ src/pyEQL/presets/plating.yaml | 241 +++++++++++--------- src/pyEQL/presets/pw_conv.yaml | 138 +++++++----- src/pyEQL/presets/pw_unconv.yaml | 133 +++++++---- src/pyEQL/presets/refining.yaml | 121 ++-------- src/pyEQL/presets/semiconductor.yaml | 151 ++++++++----- src/pyEQL/presets/smelting.yaml | 184 ++++++++------- src/pyEQL/presets/tanning.yaml | 149 +++++++----- src/pyEQL/presets/waste_gas.yaml | 63 ++++++ 23 files changed, 2153 insertions(+), 1663 deletions(-) delete mode 100644 src/pyEQL/presets/flue_gas.yaml create mode 100644 src/pyEQL/presets/waste_gas.yaml diff --git a/src/pyEQL/presets/CRL.yaml b/src/pyEQL/presets/CRL.yaml index 3187e767..2f6ef816 100644 --- a/src/pyEQL/presets/CRL.yaml +++ b/src/pyEQL/presets/CRL.yaml @@ -2,49 +2,50 @@ '@class': Solution '@version': src 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 + H2O(aq): 55.34457593619076 mol + SO4[-2]: 0.008760692747304129 mol + Ca[+2]: 0.006579245828209416 mol + Na[+1]: 0.005073138134013656 mol + CaSO4(aq): 0.0022010096543973673 mol + Cl[-1]: 0.001464453293966638 mol + Mg[+2]: 0.0004456662019193639 mol + MgSO4(aq): 0.0002874247264172624 mol + NaSO4[-1]: 0.0001456522262056067 mol + B(OH)3(aq): 3.5581838454701255e-05 mol + Mn[+2]: 4.047567199783775e-06 mol + MnSO4(aq): 2.287147221542382e-06 mol + CaCl[+1]: 1.0695850303358636e-06 mol + NaCl(aq): 9.170973003798599e-07 mol + BO2[-1]: 7.605317845874693e-07 mol + OH[-1]: 3.8431217331252554e-07 mol + MgCl[+1]: 2.8141822781023674e-07 mol + CaB(OH)4[+1]: 1.8642456271445024e-07 mol + H[+1]: 3.4188196886286675e-08 mol + MgB(OH)4[+1]: 1.5845165660804936e-08 mol + HSO4[-1]: 1.554182998399584e-08 mol + MnCl[+1]: 6.6104024749832295e-09 mol + NaB(OH)4(aq): 5.41047464012581e-09 mol + CaCl2(aq): 1.2939818846706447e-09 mol + NaOH(aq): 2.3736490158858993e-10 mol + HCl(aq): 8.179589417492615e-12 mol + Mn2(OH)3[+1]: 2.565365764153967e-13 mol + Mn(OH)2(aq): 1.5088840756658446e-13 mol + Mn2OH[+3]: 1.911735886161764e-14 mol + MnCl3[-1]: 2.161716101241233e-15 mol + Mn(OH)3[-1]: 5.636884485378758e-18 mol + H2SO4(aq): 3.680073730404417e-19 mol + B2H5O6[-1]: 1.0447421798740743e-20 mol + O2(aq): 1.257730027040264e-22 mol + Mn(OH)4[-2]: 2.7168611239289956e-24 mol + ClO[-1]: 1.2676807887009453e-29 mol + HClO(aq): 1.1798898533436332e-29 mol + H2(aq): 6.991703208925218e-36 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.337215093757507 +pH: 7.466123803648734 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/FGD.yaml b/src/pyEQL/presets/FGD.yaml index 1fe88632..961ede8a 100644 --- a/src/pyEQL/presets/FGD.yaml +++ b/src/pyEQL/presets/FGD.yaml @@ -2,114 +2,141 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.27883867434886 mol - Cl[-1]: 0.1477619500181789 mol - Ca[+2]: 0.05901209441092632 mol - Mg[+2]: 0.016671562841143066 mol - Na[+1]: 0.014338434698560882 mol - SO4[-2]: 0.010964499212339574 mol - CaSO4(aq): 0.0073177745557878385 mol - S[-0.4]: 0.00457660169871707 mol - MgSO4(aq): 0.004188860458754791 mol - SiO2(aq): 0.002176475430619713 mol - Br[-1]: 0.0013761654804390867 mol - Fe[+2]: 0.0011869559594174385 mol - K[+1]: 0.0010130898243382264 mol - MgCl[+1]: 0.0006704447913125079 mol - NH4[+1]: 0.000644815135625092 mol - CaCl[+1]: 0.0005813148601389783 mol - F[-1]: 0.0003431353135969219 mol - AlF3(aq): 0.00031835592360737475 mol - NaSO4[-1]: 0.00024617112745992743 mol - NaCl(aq): 0.00018123095840052246 mol - FeSO4(aq): 0.00014820777802507733 mol - AlF2[+1]: 0.0001481023660566375 mol - Al13(H6O7)4[+7]: 6.635790444689393e-05 mol - MgF[+1]: 4.920757663447707e-05 mol - CaCl2(aq): 4.917181311413842e-05 mol - HCO3[-1]: 4.795145546642495e-05 mol - FeCl[+1]: 3.7297373075126265e-05 mol - CaF[+1]: 3.310049446391648e-05 mol - AlF4[-1]: 2.7011133213451947e-05 mol - CO2(aq): 2.1096067507319805e-05 mol - KSO4[-1]: 2.0374252273512158e-05 mol - CaHCO3[+1]: 1.10000679278669e-05 mol - FeHCO3[+1]: 9.093634424707966e-06 mol - AlF[+2]: 4.343256264826601e-06 mol - MgHCO3[+1]: 3.3757291240322376e-06 mol - FeF[+1]: 2.7846171523944628e-06 mol - KCl(aq): 2.345884058142158e-06 mol - AlO2[-1]: 1.279989904340774e-06 mol - SiHO3[-1]: 1.2268529734677511e-06 mol - NH3(aq): 8.699705708588887e-07 mol - AlHO2(aq): 7.535467325456262e-07 mol - FeOH[+1]: 5.615949677729283e-07 mol - NaHCO3(aq): 4.991923874156168e-07 mol - NaBr(aq): 4.488142896334242e-07 mol - NaSiHO3(aq): 4.2069335325423083e-07 mol - H[+1]: 3.5073481587202546e-07 mol - NaF(aq): 2.618614434346191e-07 mol - CaCO3(aq): 2.3923519082708155e-07 mol - Al(OH)2[+1]: 2.0657165262619712e-07 mol - FeCO3(aq): 1.0940023564767357e-07 mol - HSO4[-1]: 1.0428737213202301e-07 mol - HF(aq): 1.0414101258444513e-07 mol - AlOH[+2]: 7.108974723220035e-08 mol - OH[-1]: 4.830183071033065e-08 mol - MgCO3(aq): 3.419010079414011e-08 mol - CO3[-2]: 2.102840420450182e-08 mol - FeCl2(aq): 1.4393192299859883e-08 mol - CaOH[+1]: 1.3438701234650018e-08 mol - KBr(aq): 1.2377230461084844e-08 mol - S[-0.5]: 9.061695471103531e-09 mol - HCl(aq): 6.417384470656937e-09 mol - Al[+3]: 3.975783669543099e-09 mol - FeCl4[-2]: 1.8030065639674663e-09 mol - NaAlO2(aq): 1.7771342468968133e-09 mol - AlSO4[+1]: 1.715207080270176e-09 mol - Al(SO4)2[-1]: 3.459807475556029e-10 mol - NaCO3[-1]: 2.686221112869616e-10 mol - NaOH(aq): 5.945711516856008e-11 mol - Si2H7O8[-1]: 2.638349618576004e-11 mol - Fe(OH)2(aq): 1.1128377759380584e-11 mol - HF2[-1]: 8.520963208231601e-12 mol - KOH(aq): 8.402289659050647e-12 mol - KHSO4(aq): 3.6252320137049467e-12 mol - Si(HO2)2[-2]: 1.2448112538260356e-12 mol - Al3(OH)4[+5]: 3.872164379834683e-13 mol - S[-0.66666667]: 1.089467981221301e-14 mol - NH4SO4[-1]: 7.855234730938775e-15 mol - Fe(OH)3[-1]: 2.1863487720302234e-15 mol - H2SO4(aq): 1.9842428995275073e-17 mol - SiH3O4[-1]: 1.3534086674168372e-18 mol - H2S(aq): 8.235486797304849e-21 mol - S[-1]: 7.762555362036406e-21 mol - MgOH[+1]: 5.768213934256347e-21 mol - HS[-1]: 4.07520745401937e-21 mol - Fe(OH)4[-2]: 2.310902362744302e-23 mol - SiF6[-2]: 2.8169939507420748e-24 mol - HBrO(aq): 9.629561330411905e-26 mol - O2(aq): 1.442616597487477e-26 mol - S[-2]: 4.387560790796504e-27 mol - Br(aq): 4.2875236875573505e-27 mol - BrO[-1]: 1.9501418449406427e-27 mol - Br[-0.33333333]: 1.4939582182629425e-28 mol - HClO(aq): 1.020990152222519e-28 mol - ClO[-1]: 1.365152758256426e-29 mol - H2(aq): 5.951123338011124e-34 mol + H2O(aq): 55.34457593619076 mol + Cl[-1]: 0.3971398296134685 mol + Mg[+2]: 0.14006922951847867 mol + Ca[+2]: 0.04946308417743558 mol + MgSO4(aq): 0.01386589735817981 mol + Na[+1]: 0.013833797956237686 mol + MgCl[+1]: 0.01294073158454118 mol + SO4[-2]: 0.006765216460376721 mol + SiO2(aq): 0.004655789147080366 mol + CaSO4(aq): 0.0020985284998301657 mol + B(OH)3(aq): 0.0013689502899707526 mol + Br[-1]: 0.0012511472405596705 mol + Fe[+2]: 0.0011682312606037895 mol + K[+1]: 0.0011475082410255266 mol + CaCl[+1]: 0.0009720553417511931 mol + NH4[+1]: 0.0008305057854844123 mol + NaCl(aq): 0.00041028483923802615 mol + MgF[+1]: 0.00034533646626241286 mol + F[-1]: 0.00033096215255659867 mol + AlF3(aq): 0.0002458237280969801 mol + HCO3[-1]: 0.0002258149804521643 mol + CaCl2(aq): 0.0001929341850898241 mol + AlF2[+1]: 0.0001340432073356912 mol + MgHCO3[+1]: 0.00011693506498817876 mol + NaSO4[-1]: 0.00010675458082169891 mol + CO2(aq): 9.655414182105522e-05 mol + Al13(H6O7)4[+7]: 8.158284729452022e-05 mol + FeCl[+1]: 7.891136087022707e-05 mol + Mn[+2]: 6.040769222335155e-05 mol + FeSO4(aq): 5.377600857490856e-05 mol + FeHCO3[+1]: 3.452869320562346e-05 mol + CaHCO3[+1]: 3.301081873966185e-05 mol + CaF[+1]: 2.0124666992046805e-05 mol + AlF4[-1]: 1.987566942598198e-05 mol + MgB(OH)4[+1]: 1.293970876817964e-05 mol + MnCl[+1]: 1.1926031705418954e-05 mol + KSO4[-1]: 1.0127163583890232e-05 mol + KCl(aq): 6.087183125146109e-06 mol + AlF[+2]: 5.45239798928494e-06 mol + MnSO4(aq): 4.32891867307707e-06 mol + BO2[-1]: 3.535403856502513e-06 mol + CaB(OH)4[+1]: 3.0088457266394823e-06 mol + SiHO3[-1]: 2.504822477673167e-06 mol + FeF[+1]: 2.1421083661663453e-06 mol + NaHCO3(aq): 2.0281608660973402e-06 mol + MgCO3(aq): 1.0184789276640416e-06 mol + AlO2[-1]: 9.599132781283738e-07 mol + NH3(aq): 9.25894645045906e-07 mol + NaSiHO3(aq): 7.410262142624002e-07 mol + CaCO3(aq): 6.173912759572307e-07 mol + AlHO2(aq): 5.883301524637777e-07 mol + FeOH[+1]: 4.3268909904797193e-07 mol + H[+1]: 3.8777108509775465e-07 mol + FeCO3(aq): 3.5721970254634445e-07 mol + NaBr(aq): 3.4369759591808027e-07 mol + NaF(aq): 2.155456659134825e-07 mol + Al(OH)2[+1]: 1.875457141227032e-07 mol + MnCl3[-1]: 1.6393037445866055e-07 mol + MnF[+1]: 1.3013821890655752e-07 mol + CO3[-2]: 1.1256131096264532e-07 mol + FeCl4[-2]: 7.547547449918802e-08 mol + FeCl2(aq): 7.145486658219084e-08 mol + HSO4[-1]: 5.457366250560487e-08 mol + OH[-1]: 4.666092149526558e-08 mol + NaB(OH)4(aq): 4.298595031686628e-08 mol + MnHCO3[+1]: 2.590261218439353e-08 mol + HCl(aq): 1.7531259286761628e-08 mol + MnCO3(aq): 1.138934702363105e-08 mol + KBr(aq): 1.0864007007199429e-08 mol + CaOH[+1]: 8.183297181096053e-09 mol + Al[+3]: 5.5649601518403315e-09 mol + MnOH[+1]: 1.8186091639817898e-09 mol + NaAlO2(aq): 1.1498182043664713e-09 mol + NaCO3[-1]: 1.0483124461091366e-09 mol + AlSO4[+1]: 8.582482924965812e-10 mol + Si2H7O8[-1]: 5.924353286751825e-10 mol + BH2(OF)2[-1]: 1.2478176539146264e-10 mol + Al(SO4)2[-1]: 7.78140534911091e-11 mol + NaOH(aq): 4.901718580447398e-11 mol + AlOH[+2]: 2.0326764580213813e-11 mol + HF2[-1]: 8.065410822306784e-12 mol + KOH(aq): 7.93960561853596e-12 mol + Fe(OH)2(aq): 7.326380332883051e-12 mol + Si(HO2)2[-2]: 2.9775551615202443e-12 mol + KHSO4(aq): 1.8759765850020574e-12 mol + Al3(OH)4[+5]: 1.2226097907872752e-12 mol + Mn2OH[+3]: 7.020363092480421e-13 mol + BOHF3[-1]: 3.63737437514556e-14 mol + HF(aq): 2.6690919500837353e-14 mol + Mn2(OH)3[+1]: 1.3473368132350049e-14 mol + Mn(OH)2(aq): 9.515965998364514e-15 mol + NH4SO4[-1]: 4.369697780016641e-15 mol + NO3[-1]: 4.169585459964119e-15 mol + Fe(OH)3[-1]: 1.3737950304694216e-15 mol + S[-0.4]: 8.819584528905315e-16 mol + CaNO3[+1]: 2.413249651863971e-16 mol + SiH3O4[-1]: 7.110736739910383e-17 mol + MgOH[+1]: 2.993967200625824e-17 mol + H2SO4(aq): 1.0810148815324134e-17 mol + B2H5O6[-1]: 1.848559833771976e-18 mol + S[-0.5]: 6.496061175164566e-19 mol + BF4[-1]: 1.6475860255513352e-19 mol + MnNO3[+1]: 9.31994403035679e-20 mol + Mn(OH)3[-1]: 4.204219306795189e-20 mol + S[-0.66666667]: 2.905298418150398e-22 mol + HNO3(aq): 4.286104433070423e-23 mol + H2S(aq): 2.6833712374295576e-23 mol + Fe(OH)4[-2]: 1.7012023446909498e-23 mol + HS[-1]: 1.2893903482466373e-23 mol + SiF6[-2]: 6.590860563098656e-24 mol + S[-1]: 7.700459136605266e-26 mol + HBrO(aq): 7.303611895095324e-26 mol + O2(aq): 9.02545714042894e-27 mol + Mn(OH)4[-2]: 4.408789805975377e-27 mol + Br(aq): 3.020667998555389e-27 mol + BrO[-1]: 1.4207312198167461e-27 mol + HClO(aq): 2.2892646418945858e-28 mol + Br[-0.33333333]: 9.331363115896509e-29 mol + ClO[-1]: 2.940155074284375e-29 mol + S[-2]: 1.5130396748497145e-29 mol + H2(aq): 6.690975091617689e-34 mol + Mn(NO3)2(aq): 4.147636997384065e-34 mol + BH4[-1]: 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 -volume: 1.0001962815707601 l +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.455106357151643 +pH: 6.41142457805945 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/ash.yaml b/src/pyEQL/presets/ash.yaml index 2f87f6c4..27403c85 100644 --- a/src/pyEQL/presets/ash.yaml +++ b/src/pyEQL/presets/ash.yaml @@ -2,90 +2,125 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.34620890239339 mol - SO4[-2]: 0.002034470532191126 mol - Ca[+2]: 0.0013235222822597893 mol - Na[+1]: 0.0011127728432603137 mol - K[+1]: 0.00027089422985711634 mol - Cl[-1]: 0.0002255417006706132 mol - Mg[+2]: 0.00018865118460758824 mol - S[-0.4]: 0.00018152138210247078 mol - CaSO4(aq): 0.00017243423545701373 mol - HCO3[-1]: 8.237791689446858e-05 mol - SiO2(aq): 4.576334114695585e-05 mol - MgSO4(aq): 4.5706328947412745e-05 mol - AlO2[-1]: 2.89685653056854e-05 mol - NaSO4[-1]: 9.376369222847527e-06 mol - CO2(aq): 7.652985163062984e-06 mol - AlHO2(aq): 3.393265878461442e-06 mol - KSO4[-1]: 2.781489693932981e-06 mol - Al13(H6O7)4[+7]: 1.2074672816107595e-06 mol - CaHCO3[+1]: 9.062062877104901e-07 mol - NH4[+1]: 8.508470200062988e-07 mol - OH[-1]: 2.396884690927222e-07 mol - Sb(OH)3(aq): 2.043021703792611e-07 mol - CaCO3(aq): 1.625128704808582e-07 mol - SiHO3[-1]: 1.3025673004689537e-07 mol - MgHCO3[+1]: 1.2877610122710302e-07 mol - Al(OH)2[+1]: 1.1280995586179211e-07 mol - CO3[-2]: 1.0953196827416365e-07 mol - NaHCO3(aq): 1.0906138882834055e-07 mol - H[+1]: 4.77146266859821e-08 mol - CaCl[+1]: 4.426388393808275e-08 mol - NaCl(aq): 3.659669330634308e-08 mol - MgCl[+1]: 2.3639434993595277e-08 mol - MgCO3(aq): 1.0754718728145388e-08 mol - NH3(aq): 1.0081312948061554e-08 mol - HSO4[-1]: 6.214733474528498e-09 mol - NaSiHO3(aq): 5.680248821511103e-09 mol - NaAlO2(aq): 5.114871612182085e-09 mol - CaOH[+1]: 3.2580118140070763e-09 mol - AlOH[+2]: 2.8270568978323866e-09 mol - KCl(aq): 1.6979081509627446e-09 mol - S[-0.5]: 5.537499678810622e-10 mol - NaCO3[-1]: 2.9495622880689153e-10 mol - NaOH(aq): 3.822702981951957e-11 mol - KOH(aq): 1.9362550383650995e-11 mol - Al[+3]: 1.6223074941351755e-11 mol - AlSO4[+1]: 1.0989563281109391e-11 mol - CaCl2(aq): 9.742243935305364e-12 mol - Sb(OH)4[-1]: 5.881756486774992e-12 mol - HCl(aq): 2.027499316703276e-12 mol - Al(SO4)2[-1]: 1.0879491982692742e-12 mol - Si(HO2)2[-2]: 3.7655351190578923e-13 mol - Sb(OH)2[+1]: 3.060939783435404e-13 mol - KHSO4(aq): 9.847337858598317e-14 mol - S[-0.66666667]: 1.0257423834425353e-15 mol - Si2H7O8[-1]: 7.60232130533745e-17 mol - Al3(OH)4[+5]: 1.4873853619498588e-17 mol - SbH4NO2(aq): 5.43753849184682e-18 mol - NH4SO4[-1]: 5.417931610605789e-18 mol - H2SO4(aq): 2.352734252803468e-19 mol - S[-1]: 1.1260252235452519e-21 mol - HS[-1]: 3.1523831936715675e-22 mol - H2S(aq): 1.291382588407024e-22 mol - O2(aq): 2.6698897044104215e-23 mol - SiH3O4[-1]: 6.086077255584844e-24 mol - MgOH[+1]: 6.585531467569962e-26 mol - S[-2]: 1.1135796040798782e-27 mol - HClO(aq): 1.3430707796373901e-30 mol - ClO[-1]: 9.025501483238868e-31 mol - H2(aq): 1.533021445783703e-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: 1.0003416568657577 l + H2O(aq): 55.34457593619076 mol + SO4[-2]: 0.0014339857084658405 mol + Ca[+2]: 0.0012740462183910047 mol + HCO3[-1]: 0.0012457566103690114 mol + Na[+1]: 0.0011132681875290434 mol + K[+1]: 0.0002714979548822102 mol + Cl[-1]: 0.00019735061304187068 mol + Mg[+2]: 0.00019302324767807804 mol + CaSO4(aq): 0.0001320463955309301 mol + CO2(aq): 0.00010496512429311457 mol + SiO2(aq): 9.704521282117296e-05 mol + MgSO4(aq): 3.7158091827189955e-05 mol + AlO2[-1]: 3.3911429026152794e-05 mol + F[-1]: 1.6168608924858465e-05 mol + CaHCO3[+1]: 1.336814120143791e-05 mol + NH4[+1]: 1.0943349430564026e-05 mol + B(OH)3(aq): 8.810572271659741e-06 mol + NaSO4[-1]: 7.364144333061634e-06 mol + Fe[+2]: 6.243164931217799e-06 mol + AlHO2(aq): 3.602068541212828e-06 mol + FeHCO3[+1]: 2.9011755949744073e-06 mol + CaCO3(aq): 2.6629468038059764e-06 mol + Sr[+2]: 2.5752210406737474e-06 mol + KSO4[-1]: 2.18889311483443e-06 mol + MgHCO3[+1]: 2.016755421682551e-06 mol + CO3[-2]: 1.813764389305067e-06 mol + NaHCO3(aq): 1.6620545270456494e-06 mol + Al13(H6O7)4[+7]: 1.0961209355933404e-06 mol + Ba[+2]: 7.278289621721374e-07 mol + FeSO4(aq): 7.020683396378489e-07 mol + SrSO4(aq): 3.614854089663405e-07 mol + FeCO3(aq): 3.1968079907517264e-07 mol + SiHO3[-1]: 3.04604754086273e-07 mol + OH[-1]: 2.642848656485611e-07 mol + MgCO3(aq): 1.8708880192786925e-07 mol + NH3(aq): 1.4407155764742466e-07 mol + BO2[-1]: 1.298503164452207e-07 mol + V(HO2)2[-1]: 1.1447114127803415e-07 mol + Al(OH)2[+1]: 1.0780793691882946e-07 mol + CaF[+1]: 7.433908888033229e-08 mol + MgF[+1]: 5.432812484366766e-08 mol + VHO4[-2]: 4.8672293289528816e-08 mol + H[+1]: 4.298857753350154e-08 mol + CaCl[+1]: 3.77892860750959e-08 mol + NaCl(aq): 3.227686204388849e-08 mol + MgCl[+1]: 2.142546561558643e-08 mol + NaSiHO3(aq): 1.3386150858750877e-08 mol + CaB(OH)4[+1]: 8.293341520643286e-09 mol + NaAlO2(aq): 6.03400534398831e-09 mol + AlF2[+1]: 5.732434295689883e-09 mol + NaCO3[-1]: 4.956976244428759e-09 mol + HSO4[-1]: 4.392110201235691e-09 mol + SrCO3(aq): 1.862684546869259e-09 mol + FeF[+1]: 1.6417578962488572e-09 mol + NaF(aq): 1.6112241645264862e-09 mol + MgB(OH)4[+1]: 1.5189653772075465e-09 mol + KCl(aq): 1.5004556444436106e-09 mol + AlF[+2]: 1.270724996229622e-09 mol + AlF3(aq): 9.765092847043677e-10 mol + FeCl[+1]: 6.364970193338071e-10 mol + BaCO3(aq): 3.1793567087675544e-10 mol + NaB(OH)4(aq): 2.397641806177154e-10 mol + SrCl[+1]: 2.122303646818205e-10 mol + SrF[+1]: 4.2837099602663053e-11 mol + NaOH(aq): 4.2480508233402846e-11 mol + VH3O4(aq): 4.165225796089296e-11 mol + BaCl[+1]: 3.387797354013584e-11 mol + KOH(aq): 2.1559625782573474e-11 mol + Al[+3]: 1.2377417799457926e-11 mol + CaCl2(aq): 7.332200752568967e-12 mol + Fe(OH)2(aq): 7.010754425309925e-12 mol + AlSO4[+1]: 6.7308834285875074e-12 mol + BaF[+1]: 5.706482309529596e-12 mol + AlF4[-1]: 3.973091756557953e-12 mol + BaB(OH)4[+1]: 1.962829292915492e-12 mol + HCl(aq): 1.609063950465825e-12 mol + Si(HO2)2[-2]: 9.63859429683164e-13 mol + Al(SO4)2[-1]: 5.231118546276617e-13 mol + VO4[-3]: 1.0618439810207874e-13 mol + KHSO4(aq): 7.027177390113068e-14 mol + Fe(OH)3[-1]: 7.669660632342265e-15 mol + VO2[+1]: 3.620663414867262e-15 mol + HF2[-1]: 3.5395803448585653e-15 mol + AlOH[+2]: 1.880944593753066e-15 mol + Si2H7O8[-1]: 1.8557154618413936e-15 mol + FeCl2(aq): 5.634250086279668e-16 mol + BH2(OF)2[-1]: 3.4857574254083476e-16 mol + VSO6[-1]: 1.3781949256875735e-16 mol + VO2F(aq): 1.0967949572278543e-16 mol + NH4SO4[-1]: 5.4721527004339404e-17 mol + Al3(OH)4[+5]: 9.858540467148781e-18 mol + HF(aq): 2.0300446491646927e-18 mol + V(OF)2[-1]: 5.123628857775722e-19 mol + H2SO4(aq): 1.50778206634725e-19 mol + VO[+2]: 1.947921674081957e-21 mol + BOHF3[-1]: 8.764141487343935e-22 mol + B2H5O6[-1]: 4.418243210358303e-22 mol + VSO5(aq): 4.1203041664391915e-22 mol + Fe(OH)4[-2]: 2.528158735678291e-22 mol + VOF[+1]: 2.207288001756496e-22 mol + SiH3O4[-1]: 1.741038727421098e-22 mol + FeCl4[-2]: 7.615742365668853e-23 mol + O2(aq): 4.006583134500186e-23 mol + VOF2(aq): 1.799684158753632e-24 mol + BF4[-1]: 3.4240872195448893e-29 mol + V(OH)2[+1]: 3.549482761477872e-30 mol + HClO(aq): 1.3056367898448005e-30 mol + ClO[-1]: 9.67564314348823e-31 mol + VHO2[+1]: 3.5906250211777918e-34 mol + H2(aq): 1.2516747454877132e-35 mol + SiF6[-2]: 8.9813046840856e-37 mol + VSO4[+1]: 1.000183544665868e-38 mol + V[+3]: 9.455392306368934e-39 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.321496824045971 +pH: 7.366646925191708 pE: 8.5 -balance_charge: SO4[-2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/batt_mfg.yaml b/src/pyEQL/presets/batt_mfg.yaml index abdf7a6b..1217862c 100644 --- a/src/pyEQL/presets/batt_mfg.yaml +++ b/src/pyEQL/presets/batt_mfg.yaml @@ -2,107 +2,126 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.343638880165145 mol - SO4[-2]: 0.001117424781624198 mol - Na[+1]: 0.0010781939058177976 mol - K[+1]: 0.0007981170511401683 mol - S[-0.4]: 0.00014583262425860472 mol - Fe[+2]: 0.00013236972126657781 mol - NH4[+1]: 8.772018191573193e-05 mol - Li[+1]: 8.457561532508174e-05 mol - AlO2[-1]: 8.45470485646548e-05 mol - FeSO4(aq): 1.3679291621980266e-05 mol - NaSO4[-1]: 7.697323346281307e-06 mol - Zn[+2]: 7.302873034198859e-06 mol - KSO4[-1]: 5.471381015971839e-06 mol - Sb(OH)3(aq): 3.5236459827169822e-06 mol - NH3(aq): 3.461178929903961e-06 mol - AlHO2(aq): 3.1311722135554818e-06 mol - FeOH[+1]: 2.52945275426614e-06 mol - ZnSO4(aq): 1.0005635594747112e-06 mol - OH[-1]: 7.576481384763511e-07 mol - Cd[+2]: 4.857683151440427e-07 mol - ZnOH[+1]: 4.839576012151537e-07 mol - LiSO4[-1]: 4.2464195538796896e-07 mol - Ni[+2]: 4.220835356520709e-07 mol - Mn[+2]: 3.1308032468025577e-07 mol - CuOH[+1]: 1.708292066382817e-07 mol - Zn(OH)2(aq): 1.4239122187724058e-07 mol - Cu[+2]: 5.4805507836440323e-08 mol - MnSO4(aq): 5.036840177122258e-08 mol - NiSO4(aq): 3.777558607456712e-08 mol - Al(OH)2[+1]: 3.1316126165823985e-08 mol - NaAlO2(aq): 1.9314453889176028e-08 mol - H[+1]: 1.4424117449008185e-08 mol - CuSO4(aq): 8.18651685172239e-09 mol - ZnH3N[+2]: 2.884169076217336e-09 mol - CdOH[+1]: 2.4568589911084563e-09 mol - CuH3N[+2]: 2.102089351574154e-09 mol - Fe(OH)2(aq): 1.3803147248497065e-09 mol - HSO4[-1]: 1.2467199422075562e-09 mol - CdH3N[+2]: 5.722282304649056e-10 mol - MnOH[+1]: 4.862881572166275e-10 mol - S[-0.5]: 4.55532172016595e-10 mol - Sb(OH)4[-1]: 3.208641676057182e-10 mol - CdSO4(aq): 3.1985181135536944e-10 mol - AlOH[+2]: 2.2489627397097434e-10 mol - KOH(aq): 1.8985760188552464e-10 mol - NaOH(aq): 1.5643052803121365e-10 mol - LiOH(aq): 1.33447746031315e-10 mol - Al13(H6O7)4[+7]: 3.641664397737778e-11 mol - Zn(OH)3[-1]: 3.4786392091765474e-11 mol - Cu(H3N)2[+2]: 1.9804055355105413e-11 mol - Ni(OH)2(aq): 1.7922057997789347e-11 mol - Cd(OH)2(aq): 9.167096018853651e-12 mol - Fe(OH)3[-1]: 4.331160642050574e-12 mol - Zn(H3N)2[+2]: 1.610037679825197e-12 mol - Sb(OH)2[+1]: 1.5881558680561168e-12 mol - Ni(H3N)2[+2]: 6.189918921318185e-13 mol - Cd(H3N)2[+2]: 4.577392734417482e-13 mol - Al[+3]: 3.658203293747512e-13 mol - AlSO4[+1]: 1.934907559669537e-13 mol - Mn(OH)2(aq): 8.200592697402038e-14 mol - KHSO4(aq): 6.124292751241034e-14 mol - Cu(H3N)3[+2]: 4.5468394808018543e-14 mol - SbH4NO2(aq): 3.2198546206477786e-14 mol - Mn2(OH)3[+1]: 3.1047755372345406e-14 mol - Ni(OH)3[-1]: 1.4289401839022657e-14 mol - Al(SO4)2[-1]: 1.2773897547228635e-14 mol - Cd2OH[+3]: 7.681382911089774e-15 mol - Zn(H3N)3[+2]: 8.987757867013367e-16 mol - S[-0.66666667]: 8.640165878040518e-16 mol - CuO2[-2]: 5.764944071728698e-16 mol - Zn(OH)4[-2]: 5.369171804511049e-16 mol - NH4SO4[-1]: 3.7317027174306174e-16 mol - Ni2OH[+3]: 2.836949539564616e-16 mol - Mn2OH[+3]: 2.154598427534477e-16 mol - Cd(OH)3[-1]: 8.200832682434695e-17 mol - Mn(OH)3[-1]: 6.0627744694755226e-18 mol - Fe(OH)4[-2]: 3.921048417643355e-19 mol - Zn(H3N)4[+2]: 2.67095028071173e-19 mol - Al3(OH)4[+5]: 1.8321610186785343e-20 mol - H2SO4(aq): 1.492233801531376e-20 mol - O2(aq): 2.9540563932631465e-21 mol - Cd(H3N)4[+2]: 1.4604793534026212e-21 mol - S[-1]: 9.712037209191037e-22 mol - NiOH[+1]: 1.9822241686836015e-22 mol - HS[-1]: 9.25587822731774e-23 mol - Cd(OH)4[-2]: 6.69199895403204e-23 mol - H2S(aq): 1.1995143850791641e-23 mol - Mn(OH)4[-2]: 4.648034321213562e-24 mol - S[-2]: 9.878578569416606e-28 mol - Ni(H3N)6[+2]: 4.352559741276643e-31 mol - H2(aq): 1.4594732165753937e-36 mol - SbH4S2N(aq): 0.0 mol - Sb2HS4[-1]: 0.0 mol - SbS2[-1]: 0.0 mol -volume: 1.0002977681956202 l + H2O(aq): 55.34457593619076 mol + SO4[-2]: 0.00020759000439068571 mol + Fe[+2]: 0.00014454852920332682 mol + NH4[+1]: 0.00012076767855517963 mol + AlO2[-1]: 2.3103128900216393e-05 mol + Zn[+2]: 1.0446375074976087e-05 mol + NH3(aq): 4.495122688119289e-06 mol + FeSO4(aq): 3.6379640174021704e-06 mol + Mn[+2]: 3.460594643682108e-06 mol + Sb(OH)3(aq): 3.2027653351598688e-06 mol + CoHO2[-1]: 2.4109215924727224e-06 mol + Ni[+2]: 1.3665773186605886e-06 mol + AlHO2(aq): 9.769687492755523e-07 mol + Ag[+1]: 8.779232433655151e-07 mol + CrO4[-2]: 6.992609149460898e-07 mol + OH[-1]: 6.632391266311095e-07 mol + Cd[+2]: 6.493884617502469e-07 mol + Hg[+1]: 4.984823169696728e-07 mol + AsHO4[-2]: 4.934391045445979e-07 mol + SeO4[-2]: 3.7885137338142766e-07 mol + Cu[+2]: 3.689938439747935e-07 mol + ZnSO4(aq): 3.541935957423366e-07 mol + Pb[+2]: 3.2085964066921537e-07 mol + Zn(OH)2(aq): 1.9295047606582152e-07 mol + MnSO4(aq): 1.377771776204073e-07 mol + As(HO2)2[-1]: 4.035272246590172e-08 mol + CrHO4[-1]: 3.156291692937346e-08 mol + NiSO4(aq): 3.026712464137083e-08 mol + CuH3N[+2]: 1.8272295138129747e-08 mol + Co[+2]: 1.553994128110704e-08 mol + H[+1]: 1.538718790879625e-08 mol + CuSO4(aq): 1.3640121292279156e-08 mol + Al(OH)2[+1]: 1.0374697557968774e-08 mol + H2PbO2(aq): 1.023403317883905e-08 mol + ZnH3N[+2]: 5.326471354050191e-09 mol + Fe(OH)2(aq): 1.4052044846412219e-09 mol + CdH3N[+2]: 9.914750282192735e-10 mol + ZnSeO4(aq): 4.754361386238579e-10 mol + HSO4[-1]: 2.852710462667199e-10 mol + MnSeO4(aq): 2.73701581112226e-10 mol + Sb(OH)4[-1]: 2.554332398595825e-10 mol + Cu(H3N)2[+2]: 2.2356623134412046e-10 mol + NiSeO4(aq): 1.8782819428752438e-10 mol + CdSO4(aq): 1.0622786625526632e-10 mol + AsO4[-3]: 9.949786563100332e-11 mol + Hg[+2]: 9.40430934369559e-11 mol + SeO3[-2]: 8.807995028377728e-11 mol + Ni(OH)2(aq): 5.496857111195637e-11 mol + Zn(OH)3[-1]: 4.1285292580096145e-11 mol + CdSeO4(aq): 3.5492318869159995e-11 mol + HSeO3[-1]: 2.457201116765182e-11 mol + Cd(OH)2(aq): 1.16543495303454e-11 mol + Co(OH)2(aq): 9.685668767172982e-12 mol + H3PbO3[-1]: 7.146548294082152e-12 mol + Fe(OH)3[-1]: 3.861793430472656e-12 mol + Zn(H3N)2[+2]: 3.861580251670342e-12 mol + Mn2(OH)3[+1]: 3.6141260539256475e-12 mol + Ni(H3N)2[+2]: 3.3602989557263815e-12 mol + HPb2O[+3]: 2.866161606136561e-12 mol + CoSO4(aq): 2.7758121167036055e-12 mol + CoSeO4(aq): 2.288631907405893e-12 mol + Sb(OH)2[+1]: 1.5326216574907601e-12 mol + Cd(H3N)2[+2]: 1.0300085312580286e-12 mol + Mn(OH)2(aq): 8.586792546620176e-13 mol + Cu(H3N)3[+2]: 6.666100270558463e-13 mol + HSeO4[-1]: 4.373835359583231e-13 mol + CrO4[-3]: 1.3897705170116725e-13 mol + Al[+3]: 1.1428602477664486e-13 mol + AsH3O4(aq): 1.0296310378353883e-13 mol + Ni(OH)3[-1]: 3.838521345822448e-14 mol + SbH4NO2(aq): 3.80062087911481e-14 mol + Cr2O7[-2]: 3.5595920484778475e-14 mol + Mn2OH[+3]: 2.288595154668561e-14 mol + AlSO4[+1]: 1.674561172871346e-14 mol + Cd2OH[+3]: 1.2027714504658793e-14 mol + Zn(H3N)3[+2]: 2.7995648617825657e-15 mol + CuO2[-2]: 2.6200750580122743e-15 mol + Ni2OH[+3]: 2.585448720252394e-15 mol + Zn(OH)4[-2]: 5.185042305539832e-16 mol + Cr(OH)2[+1]: 3.7807045968001984e-16 mol + HPbO[+1]: 2.7982841503105183e-16 mol + Al(SO4)2[-1]: 2.3823851117813593e-16 mol + H2SeO3(aq): 1.352276923669783e-16 mol + Cr(OH)3(aq): 1.226070124539156e-16 mol + NH4SO4[-1]: 1.1089346980141554e-16 mol + Cd(OH)3[-1]: 9.131403866346024e-17 mol + Mn(OH)3[-1]: 5.560072862894939e-17 mol + Cr(HO2)2(aq): 2.0897536680709492e-17 mol + Al13(H6O7)4[+7]: 3.4739106398162485e-18 mol + Cr(OH)4[-1]: 3.3694950478705212e-18 mol + AlOH[+2]: 1.139950809592988e-18 mol + Zn(H3N)4[+2]: 1.0804759861129054e-18 mol + Fe(OH)4[-2]: 2.8447622544797775e-19 mol + Co2OH[+3]: 1.0572221622517523e-19 mol + H4Pb3O4[+2]: 9.32509559594895e-21 mol + Cd(H3N)4[+2]: 5.5429167781347365e-21 mol + H2SO4(aq): 3.898764740355417e-21 mol + O2(aq): 2.011619521998813e-21 mol + Cr[+3]: 5.429798672596408e-22 mol + Al3(OH)4[+5]: 3.787360085922182e-22 mol + Cd(OH)4[-2]: 6.063096616163988e-23 mol + Co(OH)4[-2]: 5.153900888316042e-23 mol + Mn(OH)4[-2]: 3.4684658305420434e-23 mol + AsHO2(aq): 7.146080150154042e-27 mol + As(OH)3(aq): 6.248270148344197e-27 mol + AsH2O3[-1]: 2.637852206189675e-28 mol + AsO2[-1]: 2.521768511048844e-28 mol + Ni(H3N)6[+2]: 6.721686887089812e-30 mol + AsHO3[-2]: 1.8984945429810984e-31 mol + Ag[+2]: 7.142174815343826e-32 mol + CrOH[+2]: 1.0981642757989148e-32 mol + Co[+3]: 5.8858515310718126e-33 mol + H2(aq): 1.770838497339557e-36 mol + Cr[+2]: 4.4765154533894964e-39 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.841040049843924 +pH: 7.812840742565074 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/batt_recycling.yaml b/src/pyEQL/presets/batt_recycling.yaml index 23b77012..33729661 100644 --- a/src/pyEQL/presets/batt_recycling.yaml +++ b/src/pyEQL/presets/batt_recycling.yaml @@ -2,22 +2,87 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.158904790411526 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 + H2O(aq): 55.34457593619076 mol + Li[+1]: 0.14189397019448355 mol + F[-1]: 0.07653302531135868 mol + SO4[-2]: 0.030776808243062587 mol + LiSO4[-1]: 0.007650112146746486 mol + Na[+1]: 0.004310191569473095 mol + Cl[-1]: 0.0013722815290659579 mol + Ca[+2]: 0.0004166033770888033 mol + NaSO4[-1]: 0.0002483739440877424 mol + CaSO4(aq): 0.00018213178753405713 mol + Mg[+2]: 9.332569495460884e-05 mol + MgSO4(aq): 8.606434403299572e-05 mol + MgF[+1]: 6.743427159206038e-05 mol + CaF[+1]: 5.494934615886003e-05 mol + NaF(aq): 1.900693789636591e-05 mol + AlF4[-1]: 1.0913657489473546e-05 mol + Ni[+2]: 5.79658813684095e-06 mol + Cu[+2]: 3.9614373111772055e-06 mol + LiCl(aq): 3.5536361915256545e-06 mol + CuSO4(aq): 2.716075346117739e-06 mol + NiSO4(aq): 2.381218866294686e-06 mol + CuF[+1]: 1.6291371024815974e-06 mol + CuOH[+1]: 9.730019627963126e-07 mol + AlF3(aq): 5.745727672796223e-07 mol + NaCl(aq): 5.508672951241583e-07 mol + HF2[-1]: 1.5209557954573522e-07 mol + OH[-1]: 1.3531483900195709e-07 mol + H[+1]: 1.1883518961998104e-07 mol + HSO4[-1]: 1.1558262000216247e-07 mol + CaCl[+1]: 4.041229145440862e-08 mol + MgCl[+1]: 3.8475628088384176e-08 mol + LiOH(aq): 2.5817318293669556e-08 mol + CuCl[+1]: 4.9591300727356895e-09 mol + AlF2[+1]: 1.1070018123455304e-09 mol + NiCl[+1]: 2.8243796897249063e-10 mol + CaOH[+1]: 2.802100546163538e-10 mol + HF(aq): 1.7198441636132593e-10 mol + NaOH(aq): 5.420543075388493e-11 mol + CaCl2(aq): 3.456511813605611e-11 mol + HCl(aq): 2.1427157040904638e-11 mol + Ni(OH)2(aq): 2.135925793628824e-12 mol + CuCl2(aq): 1.899109781851537e-12 mol + AlF[+2]: 1.2320227462627448e-13 mol + AlO2[-1]: 1.2864654384967272e-14 mol + Ni2OH[+3]: 1.1236834370129009e-14 mol + AlHO2(aq): 2.6941557204020974e-15 mol + Ni(OH)3[-1]: 2.9982478018051483e-16 mol + Al(OH)2[+1]: 2.435868253761288e-16 mol + CuO2[-2]: 1.8998246286505043e-17 mol + H2SO4(aq): 7.823058351329458e-18 mol + NaAlO2(aq): 5.784167323065325e-18 mol + AlSO4[+1]: 7.9604167446422175e-19 mol + Al(SO4)2[-1]: 5.389460152347843e-19 mol + Al[+3]: 4.744265349169788e-19 mol + NiOH[+1]: 3.2730332270241903e-21 mol + S[-0.4]: 2.707780003509727e-22 mol + CuCl4[-2]: 1.2233925346933513e-22 mol + S[-0.5]: 3.625248724113021e-24 mol + O2(aq): 1.074731676356641e-24 mol + HS[-1]: 1.980387870829502e-25 mol + H2S(aq): 1.4306679076468548e-25 mol + S[-0.66666667]: 2.94714091915149e-26 mol + MgOH[+1]: 3.320226591520852e-28 mol + S[-1]: 1.4198721073777215e-28 mol + HClO(aq): 2.9063723870406698e-30 mol + ClO[-1]: 1.0924209803537621e-30 mol + AlOH[+2]: 8.393913723380292e-31 mol + S[-2]: 5.601616902506736e-31 mol + H2(aq): 7.156375902122775e-35 mol + Al13(H6O7)4[+7]: 0.0 mol + Al3(OH)4[+5]: 0.0 mol + ClO2[-1]: 0.0 mol + ClO3[-1]: 0.0 mol + ClO4[-1]: 0.0 mol + HClO2(aq): 0.0 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.736385092627383 +pH: 6.925054936503015 pE: 8.5 -balance_charge: +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/coal_washing.yaml b/src/pyEQL/presets/coal_washing.yaml index e3a2be49..7b0329dc 100644 --- a/src/pyEQL/presets/coal_washing.yaml +++ b/src/pyEQL/presets/coal_washing.yaml @@ -2,89 +2,193 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.34828187966045 mol - SO4[-2]: 0.008037980336976816 mol - Mg[+2]: 0.006004432647802521 mol - Cl[-1]: 0.005175677476209356 mol - Ca[+2]: 0.0036116715054335283 mol - MgSO4(aq): 0.0032643790549516495 mol - Na[+1]: 0.0012723253907096742 mol - CaSO4(aq): 0.0011818155125019267 mol - S[-0.4]: 0.0006076351293522755 mol - K[+1]: 0.0003673824474070564 mol - Pb[+2]: 0.00010236804880077482 mol - H[+1]: 8.489113308843952e-05 mol - Fe[+2]: 5.875905221427392e-05 mol - HSO4[-1]: 3.382767151330109e-05 mol - NaSO4[-1]: 3.187146828915333e-05 mol - FeSO4(aq): 1.7856854528681925e-05 mol - MgCl[+1]: 1.2927551883349079e-05 mol - Mn[+2]: 1.230309116860001e-05 mol - KSO4[-1]: 1.1124445193907754e-05 mol - PbCl[+1]: 7.279417739357065e-06 mol - MnSO4(aq): 5.820655046263512e-06 mol - CaCl[+1]: 2.322900804262164e-06 mol - NH4[+1]: 1.9848909989530777e-06 mol - NaCl(aq): 7.923022286649514e-07 mol - FeCl[+1]: 1.1118873466944976e-07 mol - PbCl2(aq): 9.816927020189365e-08 mol - HCl(aq): 7.028974588761365e-08 mol - MnCl[+1]: 6.804453545842508e-08 mol - KCl(aq): 4.3251060342304206e-08 mol - HPbO[+1]: 1.6203889304922658e-08 mol - CaCl2(aq): 9.680493569699115e-09 mol - S[-0.5]: 1.5700272668755294e-09 mol - KHSO4(aq): 5.997967172055472e-10 mol - PbCl3[-1]: 2.5286068795746325e-10 mol - OH[-1]: 1.5793769272988208e-10 mol - FeOH[+1]: 1.536962167688078e-10 mol - HPb2O[+3]: 6.657320904080917e-11 mol - NH3(aq): 1.2686120964435018e-11 mol - CaOH[+1]: 4.929852947694136e-12 mol - MnOH[+1]: 2.6157885698818923e-12 mol - FeCl2(aq): 2.1139840691510275e-12 mol - H2SO4(aq): 1.9503242105411504e-12 mol - PbCl4[-2]: 1.2108434298507966e-12 mol - MnCl3[-1]: 2.7050108554256506e-13 mol - H2PbO2(aq): 7.361179116775161e-14 mol - NaOH(aq): 2.386270930119638e-14 mol - KOH(aq): 1.422149624597007e-14 mol - S[-0.66666667]: 2.4632595676416595e-15 mol - H2S(aq): 4.251427442646603e-16 mol - FeCl4[-2]: 2.363553370619723e-16 mol - Mn2OH[+3]: 7.314189901208927e-17 mol - NH4SO4[-1]: 3.710894441759852e-17 mol - Fe(OH)2(aq): 1.3774990092790207e-17 mol - HS[-1]: 6.841102148457113e-19 mol - Mn(OH)2(aq): 7.244872642520826e-20 mol - H3PbO3[-1]: 1.2178939682380724e-20 mol - S[-1]: 2.2903317476186346e-21 mol - Mn2(OH)3[+1]: 1.4753268032635534e-22 mol - Fe(OH)3[-1]: 8.969193414367997e-24 mol - S[-2]: 1.8646582278340764e-27 mol - Mn(OH)3[-1]: 1.1114574714753086e-27 mol - H2(aq): 4.2400531015822197e-29 mol - HClO(aq): 1.669180631345379e-32 mol - MgOH[+1]: 1.0920235968899021e-32 mol - Fe(OH)4[-2]: 2.1516885490356087e-34 mol - H4Pb3O4[+2]: 7.499083862166408e-36 mol - ClO[-1]: 7.365316905995135e-36 mol - O2(aq): 3.403460927673696e-36 mol - Mn(OH)4[-2]: 2.257973646665248e-37 mol + H2O(aq): 55.34457593619076 mol + Cl[-1]: 0.005141604490246179 mol + SO4[-2]: 0.003808704056139025 mol + Ca[+2]: 0.0034092161666125103 mol + Mg[+2]: 0.001977287788214445 mol + Na[+1]: 0.0008378594479995215 mol + MgSO4(aq): 0.0006771537493557399 mol + CaSO4(aq): 0.0006144953812974284 mol + K[+1]: 0.00024245867655870956 mol + Pb[+2]: 0.00013159979831424 mol + Fe[+2]: 8.607838044358863e-05 mol + H[+1]: 7.978044495825205e-05 mol + NH4[+1]: 4.992486046741023e-05 mol + Al[+3]: 3.6962526132222014e-05 mol + Zn[+2]: 3.5137179939511275e-05 mol + CdCl[+1]: 3.1802280054125545e-05 mol + AlSO4[+1]: 3.096240592924773e-05 mol + Cd[+2]: 2.14845213886121e-05 mol + Cu[+2]: 1.857870083376839e-05 mol + HSO4[-1]: 1.755239359308844e-05 mol + FeSO4(aq): 1.6833880225687738e-05 mol + Mn[+2]: 1.3886522452185703e-05 mol + NaSO4[-1]: 1.175690853838823e-05 mol + PbCl[+1]: 1.0943089087713884e-05 mol + ZnSO4(aq): 9.110307294816376e-06 mol + CuSO4(aq): 5.251767449739093e-06 mol + Al(SO4)2[-1]: 5.1045406714435495e-06 mol + MgCl[+1]: 4.776332162558449e-06 mol + Ni[+2]: 4.387476064538989e-06 mol + MnSO4(aq): 4.227767418691837e-06 mol + KSO4[-1]: 4.1301407917675126e-06 mol + CaCl[+1]: 2.1512512135997874e-06 mol + NiSO4(aq): 7.430922830483666e-07 mol + NaCl(aq): 5.641871221544843e-07 mol + CdCl2(aq): 5.282971289627917e-07 mol + FeCl[+1]: 1.8669452730646642e-07 mol + ZnCl[+1]: 1.7575152073297954e-07 mol + PbCl2(aq): 1.595798927287832e-07 mol + CuCl[+1]: 1.5129129910607984e-07 mol + MnCl[+1]: 8.802864281053701e-08 mol + Al(OH)2[+1]: 7.356836321128028e-08 mol + HCl(aq): 7.040401725401575e-08 mol + KCl(aq): 3.099734364637903e-08 mol + CdSO4(aq): 2.633184801646658e-08 mol + CaCl2(aq): 9.694318387581866e-09 mol + CuOH[+1]: 9.07231644377078e-09 mol + AlOH[+2]: 5.681631912887436e-09 mol + NiCl[+1]: 1.390629042453326e-09 mol + AlHO2(aq): 1.3047541471031828e-09 mol + ZnCl2(aq): 7.865760279444265e-10 mol + CdCl3[-1]: 6.944033452747836e-10 mol + PbCl3[-1]: 4.1010356048976025e-10 mol + ZnOH[+1]: 3.6479207842989984e-10 mol + NH3(aq): 3.4674900644892056e-10 mol + CuCl2(aq): 3.052531153102757e-10 mol + FeOH[+1]: 2.576896263402651e-10 mol + KHSO4(aq): 2.2357102058463193e-10 mol + OH[-1]: 1.570139915861833e-10 mol + HPb2O[+3]: 1.11200362666191e-10 mol + CuH3N[+2]: 7.322291932869344e-11 mol + ZnHClO(aq): 3.6611363556791783e-11 mol + Al3(OH)4[+5]: 2.939955166798674e-11 mol + CdHClO(aq): 2.81519607611192e-11 mol + AlO2[-1]: 7.284982511514828e-12 mol + CaOH[+1]: 4.558871886148687e-12 mol + FeCl2(aq): 3.838237319507731e-12 mol + MnOH[+1]: 3.379063469300896e-12 mol + CdH3N[+2]: 2.557945843513034e-12 mol + ZnCl3[-1]: 2.225922080433672e-12 mol + PbCl4[-2]: 1.798030645969338e-12 mol + ZnH3N[+2]: 1.4259312962993013e-12 mol + H2SO4(aq): 1.0160053277320531e-12 mol + MnCl3[-1]: 3.775449777026157e-13 mol + H2PbO2(aq): 1.1930974280690954e-13 mol + ZnCl4[-2]: 1.16376111800733e-13 mol + Zn(OH)2(aq): 1.903356510957923e-14 mol + NaOH(aq): 1.696738838181782e-14 mol + KOH(aq): 1.0177379495147711e-14 mol + Cd2OH[+3]: 3.102988439555118e-15 mol + NaAlO2(aq): 8.731525590716299e-16 mol + NH4SO4[-1]: 5.2633021490399945e-16 mol + NO3[-1]: 5.218873975059967e-16 mol + FeCl4[-2]: 3.920144003006178e-16 mol + S[-0.4]: 1.0527095017138269e-16 mol + Mn2OH[+3]: 9.047901515074683e-17 mol + Cu(H3N)2[+2]: 6.910887447407098e-17 mol + Fe(OH)2(aq): 2.4937179222934227e-17 mol + Cd(OH)2(aq): 1.1079314396657097e-17 mol + Ni2OH[+3]: 6.543202842123541e-18 mol + Ni(OH)2(aq): 5.175686941954846e-18 mol + CaNO3[+1]: 5.163346771067284e-18 mol + H2S(aq): 1.1460334436720672e-18 mol + PbNO3[+1]: 6.490817886015764e-19 mol + Cd(H3N)2[+2]: 2.0498593471923767e-19 mol + CuCl4[-2]: 2.0247534788629355e-19 mol + Mn(OH)2(aq): 1.0105242502579657e-19 mol + S[-0.5]: 9.383857980994746e-20 mol + Zn(H3N)2[+2]: 7.974395032191799e-20 mol + Ni(H3N)2[+2]: 6.623535405237837e-20 mol + H3PbO3[-1]: 1.966575303076241e-20 mol + HPbO[+1]: 1.4452673839888582e-20 mol + MnNO3[+1]: 6.650744359002432e-21 mol + NiNO3[+1]: 3.3303625504728476e-21 mol + HS[-1]: 1.8330433416682333e-21 mol + HNO3(aq): 1.6640868177116044e-21 mol + Zn(OH)3[-1]: 9.61290860797107e-22 mol + Mn2(OH)3[+1]: 2.6584408924991114e-22 mol + S[-0.66666667]: 5.0791726115999087e-23 mol + Fe(OH)3[-1]: 1.6176404490159322e-23 mol + Cu(H3N)3[+2]: 1.5895461139158156e-23 mol + Ni(OH)3[-1]: 8.53105360638925e-25 mol + Cd(OH)3[-1]: 2.0490264181744342e-26 mol + S[-1]: 1.6292575773766666e-26 mol + Zn(H3N)3[+2]: 4.459610101446101e-27 mol + Mn(OH)3[-1]: 1.5444768794683868e-27 mol + Al13(H6O7)4[+7]: 1.3403413905877136e-27 mol + CuO2[-2]: 2.720483569432358e-28 mol + H2(aq): 3.9614509928688567e-29 mol + S[-2]: 4.6442546748910206e-30 mol + Zn(OH)4[-2]: 3.594518034908586e-30 mol + HClO(aq): 1.798068149254953e-32 mol + NiOH[+1]: 3.2293607478693246e-33 mol + Fe(OH)4[-2]: 3.5478712522523484e-34 mol + Zn(H3N)4[+2]: 1.3276853135854192e-34 mol + MgOH[+1]: 1.3237812447778127e-34 mol + H4Pb3O4[+2]: 6.54587728988908e-35 mol + Cr[+3]: 1.6455535677900143e-35 mol + Co[+2]: 9.749981543931994e-36 mol + ClO[-1]: 7.902587627079626e-36 mol + As(HO2)2[-1]: 6.834485595601918e-36 mol + Cd(H3N)4[+2]: 6.564005709809774e-36 mol + Mn(NO3)2(aq): 6.496726004945152e-36 mol + Cd(OH)4[-2]: 4.050731072321145e-36 mol + O2(aq): 3.954561071213791e-36 mol + Ni(NO3)2(aq): 8.223345254244121e-37 mol + Mn(OH)4[-2]: 2.8685819735202692e-37 mol + Cr(OH)2[+1]: 2.5121650758682996e-37 mol + AsH3O4(aq): 7.385925443491648e-38 mol + CoCl[+1]: 4.357822223131256e-38 mol + CrCl[+2]: 3.0674227958320254e-38 mol + AsHO4[-2]: 2.4889720019061075e-38 mol + CoSO4(aq): 1.331789300547878e-38 mol + CrCl2[+1]: 1.9428570748155504e-40 mol + CrOH[+2]: 0.0 mol + CdOH[+1]: 0.0 mol + As(OH)3(aq): 0.0 mol + AsH3(aq): 0.0 mol + AsO2[-1]: 0.0 mol + AsHO3[-2]: 0.0 mol + AsO4[-3]: 0.0 mol ClO2[-1]: 0.0 mol ClO3[-1]: 0.0 mol ClO4[-1]: 0.0 mol + Co(HS)2(aq): 0.0 mol + Co(OH)2(aq): 0.0 mol + Co(OH)4[-2]: 0.0 mol + Co[+3]: 0.0 mol + Co2OH[+3]: 0.0 mol + CoOH[+1]: 0.0 mol + CoHS[+1]: 0.0 mol + CoNO3[+1]: 0.0 mol + Cr(OH)3(aq): 0.0 mol + Cr(OH)4[-1]: 0.0 mol + Cr[+2]: 0.0 mol + Cr2O7[-2]: 0.0 mol + Cr3(OH)4[+5]: 0.0 mol + CrClO3[-1]: 0.0 mol + CrO4[-2]: 0.0 mol + CrO4[-3]: 0.0 mol + AsH2O3[-1]: 0.0 mol + Cr(HO2)2(aq): 0.0 mol + AsHO2(aq): 0.0 mol + AsHS2(aq): 0.0 mol HClO2(aq): 0.0 mol + CoHO2[-1]: 0.0 mol + CrHO4[-1]: 0.0 mol + Ni(H3N)6[+2]: 0.0 mol Pb(ClO3)2(aq): 0.0 mol Pb[+4]: 0.0 mol PbClO3[+1]: 0.0 mol -volume: 1.0003548374648399 l + ZnClO4[+1]: 0.0 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 4.0712917462316245 +pH: 4.098103545835472 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/drilling.yaml b/src/pyEQL/presets/drilling.yaml index 93227e7d..4728110d 100644 --- a/src/pyEQL/presets/drilling.yaml +++ b/src/pyEQL/presets/drilling.yaml @@ -2,135 +2,124 @@ '@class': Solution '@version': src solutes: - H2O(aq): 54.702910638852735 mol - Cl[-1]: 0.7233313795879844 mol - Na[+1]: 0.622639517980799 mol - Ca[+2]: 0.03370131633093153 mol - NaCl(aq): 0.03297383566622242 mol - K[+1]: 0.01178988156271076 mol - Mg[+2]: 0.005789538889530397 mol - Li[+1]: 0.005770894479782344 mol - Br[-1]: 0.0035792342524113723 mol - Sr[+2]: 0.0023789635897984215 mol - CaCl[+1]: 0.0011480270778020732 mol - MgCl[+1]: 0.0009470860010826724 mol - NH4[+1]: 0.0007456731687746554 mol - CaCl2(aq): 0.00040687318874667224 mol - SrCl[+1]: 0.00018972484352709122 mol - S[-0.4]: 0.00017118352124862363 mol - SO4[-2]: 0.00014633283140068302 mol - Fe[+2]: 0.00013576540966045504 mol - KCl(aq): 0.00011070735607801303 mol - NaSO4[-1]: 9.590767383645094e-05 mol - HCO3[-1]: 8.800163781541202e-05 mol - Zr(OH)4(aq): 8.70668926474755e-05 mol - LiCl(aq): 6.317144793229273e-05 mol - Ba[+2]: 6.17849401750918e-05 mol - Ti(OH)4(aq): 5.791156094768634e-05 mol - NaBr(aq): 4.3407383100702575e-05 mol - NaHCO3(aq): 3.519881785929881e-05 mol - VHO4[-2]: 2.7665580968038705e-05 mol - CaSO4(aq): 2.7094843212025775e-05 mol - Mn[+2]: 2.4276293138397853e-05 mol - FeCl[+1]: 1.589627300825691e-05 mol - CO2(aq): 1.5319419561270383e-05 mol - MgSO4(aq): 1.1094026509510679e-05 mol - CaHCO3[+1]: 8.418972984000223e-06 mol - MnCl[+1]: 8.307714374544949e-06 mol - V(HO2)2[-1]: 6.624539363857798e-06 mol - BaCl[+1]: 2.7830058649565805e-06 mol - SrSO4(aq): 2.1826500118176967e-06 mol - KSO4[-1]: 2.0588787691086826e-06 mol - NH3(aq): 1.9231865762119383e-06 mol - MgHCO3[+1]: 1.8480640933052883e-06 mol - FeHCO3[+1]: 1.5020265225741147e-06 mol - LiSO4[-1]: 8.772846139565859e-07 mol - MnCl3[-1]: 3.723014523262375e-07 mol - CaCO3(aq): 3.696736602077714e-07 mol - KBr(aq): 3.1049403343086437e-07 mol - H[+1]: 1.6048474359213007e-07 mol - FeSO4(aq): 1.1842815797003074e-07 mol - FeOH[+1]: 1.1299706921555382e-07 mol - CO3[-2]: 1.1147313680337368e-07 mol - OH[-1]: 1.0959184508926338e-07 mol - FeCl4[-2]: 9.704053989826142e-08 mol - NaCO3[-1]: 4.3676097683623366e-08 mol - MgCO3(aq): 3.7790228225012095e-08 mol - FeCO3(aq): 3.648279165456875e-08 mol - MnSO4(aq): 3.2966713523608145e-08 mol - FeCl2(aq): 2.5702557511910595e-08 mol - HCl(aq): 1.3178987066392081e-08 mol - CaOH[+1]: 1.2529245218907497e-08 mol - SrCO3(aq): 7.609017218228028e-09 mol - VH3O4(aq): 5.7936738216839614e-09 mol - NaOH(aq): 5.107023065181134e-09 mol - MnCO3(aq): 4.022363375104086e-09 mol - MnHCO3[+1]: 3.896465542810022e-09 mol - MnOH[+1]: 1.6423299694156893e-09 mol - LiOH(aq): 7.22373050554081e-10 mol - S[-0.5]: 7.080091457500735e-10 mol - HSO4[-1]: 4.58600852540453e-10 mol - SrOH[+1]: 2.682849478411412e-10 mol - KOH(aq): 1.8719510493798802e-10 mol - BaCO3(aq): 1.1934618082384475e-10 mol - Zr(OH)3[+1]: 1.106408098177445e-10 mol - VO4[-3]: 1.2831456093314448e-11 mol - BaOH[+1]: 4.603531747368456e-12 mol - Fe(OH)2(aq): 4.428991824715182e-12 mol - Zr(OH)5[-1]: 3.008028360651305e-12 mol - VO2[+1]: 2.4026422197788893e-12 mol - Mn2OH[+3]: 2.879909086286351e-13 mol - KHSO4(aq): 1.5887038803739553e-13 mol - Mn2(OH)3[+1]: 2.5733987391135055e-14 mol - Mn(OH)2(aq): 1.989290081359659e-14 mol - VSO6[-1]: 2.1296379669449768e-15 mol - Fe(OH)3[-1]: 1.96577478538774e-15 mol - S[-0.66666667]: 1.7780928773807557e-15 mol - VHO2[+1]: 1.754337211416705e-16 mol - NH4SO4[-1]: 7.716629232002911e-17 mol - VO[+2]: 4.152529925366126e-17 mol - Mn(OH)3[-1]: 2.0803049322386026e-19 mol - VSO5(aq): 5.1820413039161715e-20 mol - H2SO4(aq): 3.784042647121189e-20 mol - MgOH[+1]: 3.197724542535986e-21 mol - S[-1]: 2.6463985396896762e-21 mol - HS[-1]: 9.70471552511841e-22 mol - H2S(aq): 8.38028120335927e-22 mol - ZrOH[+3]: 2.9362095041233357e-22 mol - Fe(OH)4[-2]: 6.177960218058143e-23 mol - HBrO(aq): 4.7946986441713585e-25 mol - O2(aq): 2.6548352580309035e-25 mol - Mn(OH)4[-2]: 5.536538777193291e-26 mol - V(OH)2[+1]: 2.5683482843103532e-26 mol - Br(aq): 2.4037776226020394e-26 mol - BrO[-1]: 2.239045711295129e-26 mol - S[-2]: 2.8521336961317194e-27 mol - Br[-0.33333333]: 2.130592766327281e-27 mol - HClO(aq): 9.563492450233768e-28 mol - ClO[-1]: 2.948615629489189e-28 mol - VOH[+2]: 5.93135082194382e-29 mol - Zr[+4]: 4.137693507051185e-29 mol - ZrSO4[+2]: 4.476773655275193e-31 mol - V[+3]: 1.0910021607034366e-32 mol - Zr(SO4)2(aq): 9.06260886209273e-34 mol - H2(aq): 1.1307640048323459e-34 mol - VSO4[+1]: 1.932431072741152e-35 mol - Zr(SO4)3[-2]: 1.3587625265226658e-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 - Zr3(OH)4[+8]: 0.0 mol -volume: 1.0000483304483248 l + H2O(aq): 55.34457593619076 mol + Cl[-1]: 0.6188512881124663 mol + Na[+1]: 0.5482314537170614 mol + NaCl(aq): 0.025096862772267546 mol + Ca[+2]: 0.011307049012679905 mol + K[+1]: 0.01074752860626767 mol + Mg[+2]: 0.009915133702691436 mol + Li[+1]: 0.00929962917706972 mol + Br[-1]: 0.005397894332104737 mol + Sr[+2]: 0.004434513487041838 mol + NH4[+1]: 0.0035473120340375917 mol + MgCl[+1]: 0.0014108966255356604 mol + HCO3[-1]: 0.0010960569006956597 mol + SO4[-2]: 0.0006388031515118464 mol + Ba[+2]: 0.0005718814330210615 mol + NaSO4[-1]: 0.0003892456828980717 mol + NaHCO3(aq): 0.00038742178587578577 mol + CaCl[+1]: 0.000340238228789891 mol + SrCl[+1]: 0.0003161746058746678 mol + SiO2(aq): 0.0002618717590641573 mol + Fe[+2]: 0.00021268111181784762 mol + CO2(aq): 0.00016807495283409262 mol + B(OH)3(aq): 0.00010766617122694287 mol + CaCl2(aq): 0.00010423484552117654 mol + MgSO4(aq): 8.948837282909963e-05 mol + KCl(aq): 8.779230650696498e-05 mol + LiCl(aq): 8.735941951244026e-05 mol + Zr(OH)4(aq): 7.848802989510759e-05 mol + NaBr(aq): 5.8219625895385094e-05 mol + Mn[+2]: 5.5292434350719175e-05 mol + CaSO4(aq): 4.347997183889218e-05 mol + MgHCO3[+1]: 3.981335719835021e-05 mol + CaHCO3[+1]: 3.608245569157213e-05 mol + FeHCO3[+1]: 3.0057437284046108e-05 mol + BaCl[+1]: 2.3029371488449522e-05 mol + FeCl[+1]: 2.1997010758009083e-05 mol + SrSO4(aq): 1.969511492260176e-05 mol + MnCl[+1]: 1.6714502766613108e-05 mol + V(HO2)2[-1]: 1.1303643006403807e-05 mol + NH3(aq): 1.0918546620012305e-05 mol + KSO4[-1]: 8.70625203697614e-06 mol + LiSO4[-1]: 6.46918991675476e-06 mol + VHO4[-2]: 5.193389435891279e-06 mol + NaSiHO3(aq): 4.530904672097758e-06 mol + CaCO3(aq): 1.8705744720966885e-06 mol + CO3[-2]: 1.5488065548572553e-06 mol + MgCO3(aq): 9.611934674632441e-07 mol + FeSO4(aq): 8.873500196726737e-07 mol + FeCO3(aq): 8.619497256038227e-07 mol + BO2[-1]: 7.84273379747671e-07 mol + NaCO3[-1]: 5.589438207281811e-07 mol + MnCl3[-1]: 5.511898798022465e-07 mol + KBr(aq): 4.33899428788995e-07 mol + SiHO3[-1]: 3.891589440556056e-07 mol + NaB(OH)4(aq): 3.6751419223964717e-07 mol + MnSO4(aq): 3.5913620860590594e-07 mol + SrCO3(aq): 2.1649948508966254e-07 mol + MgB(OH)4[+1]: 1.971852762222941e-07 mol + CaB(OH)4[+1]: 1.4719926925469989e-07 mol + H[+1]: 1.3923796086911637e-07 mol + MnCO3(aq): 1.3817158029702747e-07 mol + OH[-1]: 1.2902318774425028e-07 mol + MnHCO3[+1]: 1.1336754411465414e-07 mol + FeCl4[-2]: 7.995696913876177e-08 mol + FeCl2(aq): 3.0744509676895534e-08 mol + BaCO3(aq): 1.6861725233543733e-08 mol + HCl(aq): 9.76225198779198e-09 mol + VH3O4(aq): 8.502534821489994e-09 mol + NaOH(aq): 5.3284925769607564e-09 mol + BaB(OH)4[+1]: 2.6303217370456032e-09 mol + HSO4[-1]: 1.8114373563074125e-09 mol + LiOH(aq): 1.3694211237130413e-09 mol + KOH(aq): 2.034984225298049e-10 mol + Zr(OH)3[+1]: 8.416979561928005e-11 mol + VO4[-3]: 2.5722167262205882e-11 mol + Fe(OH)2(aq): 9.95564193199656e-12 mol + Zr(OH)5[-1]: 3.164394429696127e-12 mol + VO2[+1]: 2.9647228073239907e-12 mol + Mn2OH[+3]: 1.6500835013291651e-12 mol + Si(HO2)2[-2]: 1.3023086942040349e-12 mol + KHSO4(aq): 5.777966858181105e-13 mol + Mn2(OH)3[+1]: 2.292708696775422e-13 mol + Mn(OH)2(aq): 6.501387579460089e-14 mol + Si2H7O8[-1]: 4.330466774169302e-14 mol + VSO6[-1]: 1.2112788332800934e-14 mol + Fe(OH)3[-1]: 5.156516971417531e-15 mol + NH4SO4[-1]: 1.7103889433358093e-15 mol + VO[+2]: 3.540956548606316e-17 mol + Mn(OH)3[-1]: 7.934019078325728e-19 mol + VSO5(aq): 2.1556932837583327e-19 mol + H2SO4(aq): 1.2855119387391123e-19 mol + SiH3O4[-1]: 4.3996527265671e-20 mol + B2H5O6[-1]: 3.191629507388925e-20 mol + Fe(OH)4[-2]: 1.7976061393351683e-22 mol + ZrOH[+3]: 1.4365254225273217e-22 mol + HBrO(aq): 8.62309088768429e-25 mol + O2(aq): 5.241245491966928e-25 mol + Mn(OH)4[-2]: 2.3422396667139303e-25 mol + Br(aq): 5.557317322212637e-26 mol + BrO[-1]: 4.682016905346694e-26 mol + V(OH)2[+1]: 2.3086654944881605e-26 mol + Br[-0.33333333]: 7.389225460329141e-27 mol + VHO2[+1]: 3.836770219889789e-27 mol + HClO(aq): 9.760281140646145e-28 mol + ClO[-1]: 3.498906534082538e-28 mol + Zr[+4]: 1.81416316534421e-29 mol + ZrSO4[+2]: 9.191543503850488e-31 mol + Zr(SO4)2(aq): 9.077260900135346e-33 mol + V[+3]: 6.306930649776211e-33 mol + H2(aq): 8.566932664893754e-35 mol + Zr(SO4)3[-2]: 5.872266916153008e-35 mol + VSO4[+1]: 5.790108567166945e-35 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.794587236440539 +pH: 6.856242345555627 pE: 8.5 -balance_charge: Cl[-1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/excavation.yaml b/src/pyEQL/presets/excavation.yaml index 81602a58..6dd47faa 100644 --- a/src/pyEQL/presets/excavation.yaml +++ b/src/pyEQL/presets/excavation.yaml @@ -2,106 +2,127 @@ '@class': Solution '@version': src 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 + H2O(aq): 55.34457593619076 mol + HCO3[-1]: 0.005560406137440383 mol + Ca[+2]: 0.005558896697874861 mol + SO4[-2]: 0.004836241366585365 mol + NH4[+1]: 0.002263577451812232 mol + Na[+1]: 0.001360685934800932 mol + CaSO4(aq): 0.0011677693642427203 mol + Cl[-1]: 0.00068888895972149 mol + Mg[+2]: 0.00039854405954775656 mol + CO2(aq): 0.0002850042903065796 mol + CaHCO3[+1]: 0.00020528207020904134 mol + MgSO4(aq): 0.00015997542296419608 mol + K[+1]: 9.397278264350916e-05 mol + CaCO3(aq): 5.857583656130508e-05 mol + F[-1]: 5.1489583119514346e-05 mol + NH3(aq): 4.235652633296514e-05 mol + Zn[+2]: 4.219644211571548e-05 mol + FeHCO3[+1]: 2.3388953810772325e-05 mol + NaSO4[-1]: 2.3136850178672515e-05 mol + CO3[-2]: 1.5080185427531065e-05 mol + MgHCO3[+1]: 1.5076570552490696e-05 mol + Mn[+2]: 1.4301543500158823e-05 mol + Fe[+2]: 1.4299411682294948e-05 mol + ZnSO4(aq): 1.2752647156828666e-05 mol + NaHCO3(aq): 7.936494259028856e-06 mol + MnSO4(aq): 5.075266881797575e-06 mol + FeCO3(aq): 3.6917250389372552e-06 mol + ZnHCO3[+1]: 3.3899713477075945e-06 mol + FeSO4(aq): 3.259617956431628e-06 mol + CuCO3(aq): 2.574171298461494e-06 mol + MnCO3(aq): 2.2766385677426838e-06 mol + MgCO3(aq): 2.0034252330531434e-06 mol + KSO4[-1]: 1.937734289315922e-06 mol + Ni[+2]: 1.8126027683030359e-06 mol + ZnCO3(aq): 1.6113393441880207e-06 mol + Sb(OH)3(aq): 1.0840297044571158e-06 mol + Tl[+1]: 9.137243600626861e-07 mol + CaF[+1]: 8.124669615170542e-07 mol + CaCl[+1]: 4.51540190533925e-07 mol + OH[-1]: 4.33448414844163e-07 mol + NiSO4(aq): 3.578401078978414e-07 mol + MnHCO3[+1]: 3.39371632760816e-07 mol + MgF[+1]: 2.890563589004864e-07 mol + ZnH3N[+2]: 2.1024393241725627e-07 mol + Zn(OH)2(aq): 1.636960940757733e-07 mol + MgCl[+1]: 1.2463135882649452e-07 mol + NaCl(aq): 1.1992852019637172e-07 mol + Cu(CO3)2[-2]: 7.032212343253471e-08 mol + Cu[+2]: 5.9350757503527515e-08 mol + NaCO3[-1]: 3.87368464586526e-08 mol + H[+1]: 2.9453833817737102e-08 mol + CuH3N[+2]: 2.87193035069472e-08 mol + ZnCl[+1]: 2.7172727781042374e-08 mol + CuSO4(aq): 1.9555764476313315e-08 mol + ZnF[+1]: 1.7140048240060498e-08 mol + ZnHClO(aq): 1.5273844174958657e-08 mol + MnCl[+1]: 1.1671821361092029e-08 mol + MnF[+1]: 1.1069273478018568e-08 mol + FeF[+1]: 9.420075327015686e-09 mol + HSO4[-1]: 7.881721044647053e-09 mol + NaF(aq): 5.475803897983747e-09 mol + FeCl[+1]: 3.992830598919731e-09 mol + Cu(H3N)2[+2]: 3.311050422356251e-09 mol + KCl(aq): 1.5708765523826948e-09 mol + Zn(H3N)2[+2]: 1.4362423443025225e-09 mol + Ni(H3N)2[+2]: 4.1039190952249344e-10 mol + CaCl2(aq): 2.663392327210947e-10 mol + Cu(H3N)3[+2]: 9.302725732875871e-11 mol + NaOH(aq): 7.435326264282584e-11 mol + NiCl[+1]: 7.396468107195347e-11 mol + CuCl[+1]: 6.222287761631077e-11 mol + CuH2CO5[-2]: 6.095976464749441e-11 mol + Sb(OH)4[-1]: 5.630611424817804e-11 mol + Fe(OH)2(aq): 2.966747961514967e-11 mol + CuF[+1]: 2.70497012036813e-11 mol + Zn(OH)3[-1]: 2.281129342342379e-11 mol + ZnCl2(aq): 1.591796093934773e-11 mol + Ni(OH)2(aq): 1.531317063206464e-11 mol + SbH2O2F(aq): 1.2715718205916163e-11 mol + KOH(aq): 1.0632594991817922e-11 mol + Zn(H3N)3[+2]: 9.811422607306147e-12 mol + Mn2(OH)3[+1]: 5.359521434618968e-12 mol + HCl(aq): 3.41484002448876e-12 mol + Sb(OH)2[+1]: 1.0210450185186975e-12 mol + Mn(OH)2(aq): 7.453244946454866e-13 mol + Mn2OH[+3]: 2.665170170688039e-13 mol + SbH4NO2(aq): 1.2125936612466373e-13 mol + Fe(OH)3[-1]: 5.3099721909789144e-14 mol + KHSO4(aq): 3.8012514627314854e-14 mol + Zn(H3N)4[+2]: 3.568086334906767e-14 mol + NH4SO4[-1]: 2.887008909673136e-14 mol + HF2[-1]: 2.182686582016001e-14 mol + CuCl2(aq): 1.6432696208769388e-14 mol + FeCl2(aq): 1.074468537841442e-14 mol + Ni(OH)3[-1]: 6.964287891945796e-15 mol + ZnCl3[-1]: 6.029036110187551e-15 mol + Ni2OH[+3]: 3.1014472494823207e-15 mol + MnCl3[-1]: 8.769747803674712e-16 mol + Zn(OH)4[-2]: 2.409595563083889e-16 mol + CuO2[-2]: 4.852150882959958e-17 mol + ZnCl4[-2]: 4.319410080906165e-17 mol + Mn(OH)3[-1]: 3.143091240510699e-17 mol + HF(aq): 7.64929144173563e-18 mol + H2SO4(aq): 1.6533409380646147e-19 mol + FeCl4[-2]: 2.01269406725791e-20 mol + Fe(OH)4[-2]: 3.289928734971707e-21 mol + O2(aq): 2.1900793488755813e-22 mol + Mn(OH)4[-2]: 1.649116102192594e-23 mol + Ni(H3N)6[+2]: 6.4716392170585884e-24 mol + CuCl4[-2]: 1.99910102475803e-25 mol + ClO[-1]: 7.875481243480394e-30 mol + HClO(aq): 6.49375130869892e-30 mol + Tl[+3]: 1.558047427121946e-32 mol + H2(aq): 5.314039160330255e-36 mol + SbCl4[-1]: 3.1152501925601784e-39 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.49887616097519 +pH: 7.530858167854077 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/flotation.yaml b/src/pyEQL/presets/flotation.yaml index ad314edf..7a4b47c2 100644 --- a/src/pyEQL/presets/flotation.yaml +++ b/src/pyEQL/presets/flotation.yaml @@ -2,68 +2,167 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.34241424133696 mol - Na[+1]: 0.031935891533503 mol - SO4[-2]: 0.01586575117435941 mol - SiO2(aq): 0.003521713374254717 mol - NaSiHO3(aq): 0.0033787381687852914 mol - SiHO3[-1]: 0.0032469549205777167 mol - NaSO4[-1]: 0.001497484593145461 mol - Mg[+2]: 0.001259916741131033 mol - MgSO4(aq): 0.0011439402099825877 mol - Ca[+2]: 0.0009959878257240868 mol - S[-0.4]: 0.0005851262247908655 mol - CaSO4(aq): 0.00045918797852066457 mol - K[+1]: 0.0004388233767868583 mol - Si2H7O8[-1]: 0.0003557413575245227 mol - OH[-1]: 7.805551330358904e-05 mol - CuOH[+1]: 3.177921854003409e-05 mol - KSO4[-1]: 2.3642736268585736e-05 mol - Ni[+2]: 1.6353331361014542e-05 mol - SiH3O4[-1]: 1.0117654612346612e-05 mol - NiSO4(aq): 7.084457900497597e-06 mol - Si(HO2)2[-2]: 3.889757125877792e-06 mol - Ni(OH)2(aq): 3.3417636852564013e-06 mol - Sb(OH)3(aq): 1.6273990811573165e-06 mol - Zn(OH)2(aq): 1.533352716016491e-06 mol - CaOH[+1]: 5.296223032508813e-07 mol - NaOH(aq): 2.95455224254361e-07 mol - Ni(OH)3[-1]: 2.7286436367272846e-07 mol - Cu[+2]: 1.6365564038971008e-07 mol - CuSO4(aq): 1.183296335463369e-07 mol - CuO2[-2]: 1.1720691091011883e-07 mol - ZnOH[+1]: 6.746219252542623e-08 mol - Zn(OH)3[-1]: 3.8363052104420806e-08 mol - NiOH[+1]: 3.058898935195325e-08 mol - Zn[+2]: 1.634077192123263e-08 mol - Sb(OH)4[-1]: 1.517637089302826e-08 mol - ZnSO4(aq): 1.0837050267912186e-08 mol - KOH(aq): 7.96482612772693e-09 mol - S[-0.5]: 1.5542890362810358e-09 mol - H[+1]: 1.7855439293373592e-10 mol - HSO4[-1]: 1.2827685517588974e-10 mol - Zn(OH)4[-2]: 8.162262266409954e-11 mol - Ni2OH[+3]: 4.706977529028754e-11 mol - MgOH[+1]: 1.2361564892830696e-12 mol - O2(aq): 1.8289542448605825e-13 mol - Sb(OH)2[+1]: 9.49487403522335e-15 mol - KHSO4(aq): 2.581358628158076e-15 mol - S[-0.66666667]: 2.5069903732943376e-15 mol - S[-1]: 2.3963970728183056e-21 mol - H2SO4(aq): 1.4976416012862757e-23 mol - HS[-1]: 1.4158645540935401e-24 mol - S[-2]: 1.9845212779031722e-27 mol - H2S(aq): 1.7791003377826173e-27 mol - H2(aq): 1.817081714155308e-40 mol - Sb2HS4[-1]: 0.0 mol - SbS2[-1]: 0.0 mol -volume: 1.000415589728002 l + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.026270072675772145 mol + SO4[-2]: 0.009760550146218782 mol + SiHO3[-1]: 0.0063117287447004835 mol + SiO2(aq): 0.005732738914390832 mol + NaSiHO3(aq): 0.005307217203910527 mol + Si2H7O8[-1]: 0.0034467158355567127 mol + Mg[+2]: 0.0015150784720699146 mol + Ca[+2]: 0.0010182725634733294 mol + MgSO4(aq): 0.0007567934788101161 mol + NaSO4[-1]: 0.000619661843566789 mol + K[+1]: 0.0005980567463936362 mol + HCO3[-1]: 0.0005173736091580719 mol + Cl[-1]: 0.0003919724533266316 mol + CO3[-2]: 0.0003241864697761431 mol + NH3(aq): 0.0003229774315811667 mol + CaSO4(aq): 0.00026067853496113195 mol + CaCO3(aq): 0.0001743081920260419 mol + MgCO3(aq): 0.0001263421776042065 mol + SiH3O4[-1]: 0.00011873870692326248 mol + OH[-1]: 9.312402286693646e-05 mol + NH4[+1]: 8.739561251017325e-05 mol + AlO2[-1]: 4.918475524691433e-05 mol + F[-1]: 4.165400999203406e-05 mol + MoO4[-2]: 4.00771315405355e-05 mol + WO4[-2]: 3.519364664925462e-05 mol + CuH2CO5[-2]: 2.212094531627088e-05 mol + CuCO3(aq): 1.8725478568567046e-05 mol + KSO4[-1]: 1.7040897843793703e-05 mol + NaCO3[-1]: 1.3830118051126447e-05 mol + Zn(OH)2(aq): 1.336346806300189e-05 mol + Ni[+2]: 1.3275899128271818e-05 mol + NaHCO3(aq): 1.3207354565851666e-05 mol + CrO4[-2]: 1.2882607626753828e-05 mol + CoHO2[-1]: 1.1368804573696936e-05 mol + Cu(CO3)2[-2]: 1.1081991839740185e-05 mol + FeCO3(aq): 9.865057004944713e-06 mol + Si(HO2)2[-2]: 8.734396834057444e-06 mol + Sb(OH)3(aq): 4.87345046420429e-06 mol + MgHCO3[+1]: 4.7818095751359736e-06 mol + Ni(OH)2(aq): 4.194989145419749e-06 mol + NiSO4(aq): 3.193515883274902e-06 mol + CaHCO3[+1]: 3.0723084236981914e-06 mol + Fe[+2]: 2.3524400131361316e-06 mol + PbCO3(aq): 1.456427875991821e-06 mol + H2PbO2(aq): 1.2313310721605223e-06 mol + NaCl(aq): 1.215189345007144e-06 mol + MgF[+1]: 7.954465741620333e-07 mol + FeSO4(aq): 6.534101086734255e-07 mol + Ni(OH)3[-1]: 4.090400538056536e-07 mol + Zn(OH)3[-1]: 3.992585043197121e-07 mol + Pb(CO3)2[-2]: 3.3796667803533347e-07 mol + FeHCO3[+1]: 3.1433702790931285e-07 mol + NaOH(aq): 2.8511023263238965e-07 mol + MgCl[+1]: 2.406863108640749e-07 mol + Fe(OH)2(aq): 1.8255152078670621e-07 mol + Ni(H3N)2[+2]: 1.7830163118545047e-07 mol + NaAlO2(aq): 1.6745171957853226e-07 mol + CO2(aq): 1.2308616071644746e-07 mol + H3PbO3[-1]: 1.200631778890366e-07 mol + CaF[+1]: 1.0550141331219166e-07 mol + CuH3N[+2]: 1.0005594590579651e-07 mol + Zn[+2]: 9.209844182050919e-08 mol + Cu(H3N)2[+2]: 8.796028613348847e-08 mol + NaF(aq): 7.906309155497757e-08 mol + Fe(OH)3[-1]: 7.005198575862056e-08 mol + ZnCO3(aq): 5.7125935337146463e-08 mol + Sb(OH)4[-1]: 5.4271813250732785e-08 mol + CaCl[+1]: 4.114760404264657e-08 mol + CuO2[-2]: 4.059863520550569e-08 mol + ZnSO4(aq): 3.3915291304673794e-08 mol + Cu[+2]: 2.657981075266451e-08 mol + Cu(H3N)3[+2]: 1.884442525832437e-08 mol + AlHO2(aq): 1.487982815682305e-08 mol + KOH(aq): 1.3387508936286709e-08 mol + CuSO4(aq): 1.067134536803638e-08 mol + KCl(aq): 5.226503714191167e-09 mol + Pb[+2]: 5.199275888850128e-09 mol + ZnH3N[+2]: 3.5697951911826004e-09 mol + ZnHClO(aq): 3.294867257006516e-09 mol + CrHO4[-1]: 2.9682867105387708e-09 mol + FeF[+1]: 1.0984439393006723e-09 mol + Zn(OH)4[-2]: 9.8127319693742e-10 mol + ZnHCO3[+1]: 6.044450625445478e-10 mol + FeCl[+1]: 3.2673825003084666e-10 mol + NiCl[+1]: 2.6946626298850754e-10 mol + Zn(H3N)2[+2]: 1.8595137589452703e-10 mol + H[+1]: 1.4602202482253003e-10 mol + HSO4[-1]: 5.5013302047336715e-11 mol + Ni2OH[+3]: 3.6604125425933784e-11 mol + ZnCl[+1]: 2.9500433111793485e-11 mol + PbCl[+1]: 2.700033339351826e-11 mol + ZnF[+1]: 2.651622049706468e-11 mol + CuCl[+1]: 1.3860995283420915e-11 mol + CaCl2(aq): 1.274343185617452e-11 mol + Zn(H3N)3[+2]: 9.686245945558819e-12 mol + CuF[+1]: 8.58640212086839e-12 mol + CrO4[-3]: 5.888897149957566e-12 mol + SbH4NO2(aq): 4.15961944765756e-12 mol + Al(OH)2[+1]: 1.5636341915694722e-12 mol + Fe(OH)4[-2]: 1.009848469581406e-12 mol + PbF[+1]: 6.735460297953621e-13 mol + O2(aq): 3.9606013902556577e-13 mol + Co(OH)2(aq): 3.267524538693985e-13 mol + Zn(H3N)4[+2]: 2.6860290421809954e-13 mol + SbH2O2F(aq): 2.1525309251142094e-13 mol + HPb2O[+3]: 1.0085978305822406e-13 mol + Co[+2]: 6.67347380765734e-14 mol + PbCl2(aq): 2.705970507963253e-14 mol + Sb(OH)2[+1]: 2.310180167812561e-14 mol + ZnCl2(aq): 9.073726932690942e-15 mol + HCl(aq): 9.017537850154116e-15 mol + HPbO[+1]: 3.328658720236963e-15 mol + CuCl2(aq): 1.9220127610131815e-15 mol + H4Pb3O4[+2]: 1.6057827445371857e-15 mol + KHSO4(aq): 1.5581539124180073e-15 mol + NH4SO4[-1]: 1.5365497197070426e-15 mol + FeCl2(aq): 4.61653267051274e-16 mol + Cr2O7[-2]: 4.4168025563229353e-16 mol + CoSO4(aq): 1.294675214122875e-16 mol + PbF2(aq): 1.155170100591398e-16 mol + HF2[-1]: 6.630556042688475e-17 mol + CoCl[+1]: 1.9101241551001203e-17 mol + Ni(H3N)6[+2]: 9.505570449159039e-18 mol + PbCl3[-1]: 5.273048118881175e-18 mol + AlF2[+1]: 4.444398160834683e-18 mol + ZnCl3[-1]: 1.947055185298603e-18 mol + AlF3(aq): 1.5750401104412137e-18 mol + AlF[+2]: 5.804817116678956e-19 mol + Co(OH)4[-2]: 4.7510501439719025e-20 mol + AlF4[-1]: 1.643471449414782e-20 mol + Cr(HO2)2(aq): 1.4059871190055452e-20 mol + ZnCl4[-2]: 8.576400118574213e-21 mol + AlSO4[+1]: 3.489331670680207e-21 mol + Al[+3]: 3.1781817234622938e-21 mol + PbCl4[-2]: 1.9477722408934516e-21 mol + CrClO3[-1]: 1.3986286078034824e-21 mol + Al(SO4)2[-1]: 9.674326716523082e-22 mol + FeCl4[-2]: 3.0121895849131187e-22 mol + HF(aq): 1.0830918434457887e-22 mol + H2SO4(aq): 5.378913723581895e-24 mol + ClO[-1]: 1.9020332898331664e-25 mol + Cr(OH)4[-1]: 1.887528586919881e-25 mol + Cr(OH)3(aq): 4.9187929555331164e-26 mol + CuCl4[-2]: 8.144501507069952e-27 mol + Cr(OH)2[+1]: 1.5025032973252567e-27 mol + HClO(aq): 7.310080683098789e-28 mol + Co2OH[+3]: 2.9248666290854895e-28 mol + AlOH[+2]: 1.4978627150473628e-29 mol + Al3(OH)4[+5]: 2.234925542970164e-36 mol + Cr[+3]: 3.981551165179592e-37 mol + Co[+3]: 5.730636748910239e-38 mol + ClO2[-1]: 1.1903077425577379e-39 mol + ClO3[-1]: 5.3310352012439575e-40 mol + H2(aq): 1.2396760810787187e-40 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 9.748409911321342 +pH: 9.835581633684885 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/flue_gas.yaml b/src/pyEQL/presets/flue_gas.yaml deleted file mode 100644 index 4b277911..00000000 --- a/src/pyEQL/presets/flue_gas.yaml +++ /dev/null @@ -1,69 +0,0 @@ -'@module': pyEQL.solution -'@class': Solution -'@version': src -solutes: - H2O(aq): 55.36081302565739 mol - Na[+1]: 0.054864335974055614 mol - SO4[-2]: 0.04315861239969588 mol - HSO4[-1]: 0.021378400910483795 mol - Ca[+2]: 0.019410334781890685 mol - H[+1]: 0.01767320002590244 mol - CaSO4(aq): 0.010639049233189785 mol - S[-0.4]: 0.00518482077667422 mol - NaSO4[-1]: 0.003937080249755599 mol - Zn[+2]: 0.00014502803266135445 mol - AsH3O4(aq): 0.00013419059190166428 mol - ZnSO4(aq): 0.00011434674015427407 mol - As(HO2)2[-1]: 7.122170785577945e-05 mol - Fe[+2]: 1.067169584855542e-05 mol - Cu[+2]: 9.644786021451939e-06 mol - AsHO2(aq): 8.745051101734787e-06 mol - CuSO4(aq): 8.290647520433262e-06 mol - Cd[+2]: 7.863427664631472e-06 mol - As(OH)3(aq): 7.624057655875475e-06 mol - FeSO4(aq): 6.346427067291383e-06 mol - H2SO4(aq): 2.157473408534487e-07 mol - CdSO4(aq): 2.7424708273193578e-08 mol - S[-0.5]: 9.64344068562515e-09 mol - AsHO4[-2]: 2.1212994441816367e-09 mol - H2S(aq): 2.2806529595239983e-11 mol - CuOH[+1]: 1.6020823248036776e-11 mol - ZnOH[+1]: 5.121767211383283e-12 mol - OH[-1]: 9.090109530133827e-13 mol - AsH2O3[-1]: 4.35889023860898e-13 mol - AsO2[-1]: 4.179254189427536e-13 mol - FeOH[+1]: 1.0867400465996906e-13 mol - CaOH[+1]: 8.829279359487446e-14 mol - CdOH[+1]: 1.9507734992103844e-14 mol - S[-0.66666667]: 1.0891029660069365e-14 mol - NaOH(aq): 4.654157754460043e-15 mol - HS[-1]: 2.1168084944404719e-16 mol - Cd2OH[+3]: 2.398059687566615e-18 mol - AsO4[-3]: 1.8433292280209077e-18 mol - Zn(OH)2(aq): 1.1194423209299027e-18 mol - AsHS2(aq): 7.113793378809907e-20 mol - S[-1]: 7.289388535158588e-21 mol - AsHO3[-2]: 7.641237498091731e-22 mol - Cd(OH)2(aq): 5.407099741755083e-23 mol - Fe(OH)2(aq): 4.405378265960852e-23 mol - H2(aq): 1.5864336158712437e-24 mol - S[-2]: 4.0013426978667784e-27 mol - Zn(OH)3[-1]: 3.234314435068324e-28 mol - Fe(OH)3[-1]: 1.6347965871048314e-31 mol - Cd(OH)3[-1]: 5.720643686821753e-34 mol - CuO2[-2]: 9.440276329085776e-38 mol - Zn(OH)4[-2]: 9.865065034647067e-39 mol - AsH3(aq): 0.0 mol - Cd(OH)4[-2]: 0.0 mol - Fe(OH)4[-2]: 0.0 mol - O2(aq): 0.0 mol -volume: 1.0006905872840004 l -temperature: 298.15 K -pressure: 1 atm -pH: 1.752984621890738 -pE: 8.5 -balance_charge: SO4[-2] -solvent: H2O(aq) -engine: native -default_diffusion_coeff: 1.6106e-09 -log_level: ERROR diff --git a/src/pyEQL/presets/gasification.yaml b/src/pyEQL/presets/gasification.yaml index 3bd831ea..7fc8fc93 100644 --- a/src/pyEQL/presets/gasification.yaml +++ b/src/pyEQL/presets/gasification.yaml @@ -2,53 +2,49 @@ '@class': Solution '@version': src 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: 1.0007955995787987 l + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.05695617179838014 mol + SO4[-2]: 0.03017193590778642 mol + NH4[+1]: 0.027573083549847922 mol + Cl[-1]: 0.020192019162342444 mol + NH3(aq): 0.0074061027042828555 mol + NaSO4[-1]: 0.0038133534862859904 mol + B(OH)3(aq): 0.0003846635114439801 mol + BO2[-1]: 0.0001701162490540648 mol + NaCl(aq): 0.00011651957521288152 mol + CO(aq): 5.3810142443134234e-05 mol + NaB(OH)4(aq): 1.1260843696901595e-05 mol + OH[-1]: 7.971124090412213e-06 mol + SeO4[-2]: 7.91537874265323e-06 mol + Fe[+2]: 6.934386609549534e-06 mol + FeSO4(aq): 4.323029959225247e-06 mol + NaOH(aq): 4.569823830207327e-08 mol + FeCl[+1]: 3.8805571470013145e-08 mol + Fe(OH)2(aq): 2.6781735668164213e-09 mol + HSO4[-1]: 2.1091397402716094e-09 mol + H[+1]: 1.9079690446601977e-09 mol + Fe(OH)3[-1]: 8.749641098136309e-11 mol + SeO3[-2]: 2.069974029692757e-11 mol + HCl(aq): 5.386767670478873e-12 mol + FeCl2(aq): 2.4238500543465123e-12 mol + NH4SO4[-1]: 1.3508334706751021e-12 mol + HSeO4[-1]: 4.658554184397301e-13 mol + HSeO3[-1]: 2.943841515404589e-13 mol + FeCl4[-2]: 4.818096842094112e-15 mol + Fe(OH)4[-2]: 1.2611777181393765e-16 mol + B2H5O6[-1]: 2.5210785992930927e-17 mol + O2(aq): 1.5469768896244233e-17 mol + H2SeO3(aq): 1.3594159131748199e-19 mol + H2SO4(aq): 2.418731610046542e-21 mol + ClO[-1]: 6.103443226677529e-26 mol + HClO(aq): 2.7512776890244084e-27 mol + H2(aq): 1.9332452075384914e-38 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.771175844682501 +pH: 8.719428675670875 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/geothermal.yaml b/src/pyEQL/presets/geothermal.yaml index 94948216..5b29d63a 100644 --- a/src/pyEQL/presets/geothermal.yaml +++ b/src/pyEQL/presets/geothermal.yaml @@ -2,68 +2,120 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.32398149027396 mol - Na[+1]: 0.02251570527136048 mol - Cl[-1]: 0.022047859181220535 mol - K[+1]: 0.001565367243098187 mol - SO4[-2]: 0.0009698827383547793 mol - SiO2(aq): 0.0007055058545021178 mol - HCO3[-1]: 0.0006292177340245358 mol - Ca[+2]: 0.00030894538202745327 mol - S[-0.4]: 0.00021444077693679622 mol - CO2(aq): 9.420398343723335e-05 mol - NaSO4[-1]: 7.73334685636994e-05 mol - NaCl(aq): 6.25182342340603e-05 mol - NaHCO3(aq): 1.491593484783703e-05 mol - CaSO4(aq): 1.3186709752308567e-05 mol - KSO4[-1]: 6.521007644989706e-06 mol - CaHCO3[+1]: 1.2991247891949489e-06 mol - SiHO3[-1]: 1.2405486870223567e-06 mol - Sr[+2]: 1.072584122114347e-06 mol - NaSiHO3(aq): 9.686576381306313e-07 mol - KCl(aq): 8.244864360884185e-07 mol - CaCl[+1]: 7.926084901380692e-07 mol - CO3[-2]: 5.82702146983414e-07 mol - OH[-1]: 1.4835153450071435e-07 mol - CaCO3(aq): 1.274085673139028e-07 mol - H[+1]: 8.571287492868911e-08 mol - SrSO4(aq): 6.102896544122661e-08 mol - NaCO3[-1]: 2.4939530894492216e-08 mol - CaCl2(aq): 1.4728347461317934e-08 mol - SrCl[+1]: 7.525457242470751e-09 mol - HSO4[-1]: 4.630359784162822e-09 mol - S[-0.5]: 6.651776372231098e-10 mol - NaOH(aq): 4.226843363353068e-10 mol - CaOH[+1]: 3.7760922748603587e-10 mol - HCl(aq): 3.128851948993355e-10 mol - SrCO3(aq): 1.506644506100166e-10 mol - KOH(aq): 6.085729222864206e-11 mol - Si(HO2)2[-2]: 2.5175763939696144e-12 mol - Si2H7O8[-1]: 1.856312803103389e-12 mol - SrOH[+1]: 4.645324929401444e-13 mol - KHSO4(aq): 3.734262456987224e-13 mol - S[-0.66666667]: 1.252871616719007e-15 mol - H2SO4(aq): 2.8353968341836285e-19 mol - SiH3O4[-1]: 1.0706693437390511e-19 mol - S[-1]: 1.3984944025526003e-21 mol - HS[-1]: 5.679652233734901e-22 mol - H2S(aq): 3.7548950731630685e-22 mol - O2(aq): 3.0327282368781466e-24 mol - S[-2]: 1.3828543391876217e-27 mol - HClO(aq): 7.00230485210284e-29 mol - ClO[-1]: 2.9091405916636453e-29 mol - H2(aq): 4.5124712169822046e-35 mol - ClO2[-1]: 0.0 mol - ClO3[-1]: 0.0 mol - ClO4[-1]: 0.0 mol - HClO2(aq): 0.0 mol -volume: 1.0003467243895958 l + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.02464692470049363 mol + Cl[-1]: 0.02404421190435414 mol + SiO2(aq): 0.0015827890194007445 mol + K[+1]: 0.001578449446554748 mol + HCO3[-1]: 0.0011450971034334758 mol + SO4[-2]: 0.000965658682425557 mol + Li[+1]: 0.0003588894925243236 mol + Ca[+2]: 0.0002608043714397487 mol + B(OH)3(aq): 0.00018551836420924249 mol + F[-1]: 0.00013390929761511325 mol + CO2(aq): 0.00013237870401301962 mol + NH4[+1]: 0.0001000726467377198 mol + NaSO4[-1]: 8.224862874122594e-05 mol + Mg[+2]: 7.676906693091653e-05 mol + NaCl(aq): 7.510295230084082e-05 mol + NaHCO3(aq): 2.935853870495505e-05 mol + Br[-1]: 1.625563370564792e-05 mol + AlO2[-1]: 1.5876417140450943e-05 mol + CaSO4(aq): 1.0598885534651835e-05 mol + S[-0.4]: 8.693463285436267e-06 mol + Rb[+1]: 7.116762595057142e-06 mol + KSO4[-1]: 6.384982211888204e-06 mol + MgSO4(aq): 5.973398181100837e-06 mol + Sr[+2]: 4.942876300921405e-06 mol + AsO3F[-2]: 4.67971545235574e-06 mol + Cs[+1]: 3.7138150748046595e-06 mol + SiHO3[-1]: 3.602151852605552e-06 mol + NaSiHO3(aq): 3.042013287204146e-06 mol + AlHO2(aq): 2.32389733828652e-06 mol + BO2[-1]: 1.985785157431642e-06 mol + CaHCO3[+1]: 1.955106214303242e-06 mol + CO3[-2]: 1.3883257110997503e-06 mol + Al13(H6O7)4[+7]: 1.2747047429479142e-06 mol + LiSO4[-1]: 1.0820901626355926e-06 mol + AlF3(aq): 9.306832484461371e-07 mol + KCl(aq): 9.118378746309332e-07 mol + MgCl[+1]: 8.266859320746027e-07 mol + NH3(aq): 8.228842552518959e-07 mol + AlF2[+1]: 7.620132834189936e-07 mol + CaCl[+1]: 7.280220865988349e-07 mol + MgHCO3[+1]: 5.907272099438257e-07 mol + SrSO4(aq): 2.6729805721228664e-07 mol + NaF(aq): 2.557531371545581e-07 mol + CaCO3(aq): 2.453128957716279e-07 mol + LiCl(aq): 2.0694550582768114e-07 mol + OH[-1]: 1.9213294775425005e-07 mol + MgF[+1]: 1.4299942573581554e-07 mol + AsHO3F[-1]: 1.253073981973303e-07 mol + Al(OH)2[+1]: 1.1042239054854684e-07 mol + CaF[+1]: 9.769951354451338e-08 mol + NaB(OH)4(aq): 7.03434347750738e-08 mol + H[+1]: 6.688481409928378e-08 mol + NaCO3[-1]: 6.354003488607533e-08 mol + NaAlO2(aq): 5.428653871348986e-08 mol + CsCl(aq): 4.823391332552637e-08 mol + SrCl[+1]: 3.7666456642866985e-08 mol + MgCO3(aq): 3.451756033830428e-08 mol + AlF4[-1]: 3.12780065483063e-08 mol + AlF[+2]: 2.7035406376092744e-08 mol + CaB(OH)4[+1]: 2.0145543214556444e-08 mol + CaCl2(aq): 1.48461204339874e-08 mol + RbCl(aq): 1.3921425155412044e-08 mol + NaBr(aq): 1.3511097008975888e-08 mol + MgB(OH)4[+1]: 7.3897835478507225e-09 mol + RbF(aq): 6.501612589808745e-09 mol + HSO4[-1]: 3.517694396945545e-09 mol + SrCO3(aq): 1.5807696126473318e-09 mol + NaOH(aq): 5.918970611532793e-10 mol + SrF[+1]: 5.1864071161449e-10 mol + KBr(aq): 3.4948929279227233e-10 mol + HCl(aq): 2.684834457122093e-10 mol + LiOH(aq): 1.2041692356993855e-10 mol + Si2H7O8[-1]: 7.961535271002737e-11 mol + KOH(aq): 7.845605384251948e-11 mol + S[-0.5]: 5.1448188435816955e-11 mol + Al[+3]: 4.148070591301643e-11 mol + CsBr(aq): 2.39204831273179e-11 mol + Si(HO2)2[-2]: 9.579492401078776e-12 mol + AlSO4[+1]: 7.621701671748259e-12 mol + RbBr(aq): 5.215680927883062e-12 mol + BH2(OF)2[-1]: 6.906745031588942e-13 mol + HF2[-1]: 3.327976365655476e-13 mol + Al(SO4)2[-1]: 2.9882565041465413e-13 mol + KHSO4(aq): 2.8247148266916047e-13 mol + AlOH[+2]: 1.0709908510443548e-14 mol + HF(aq): 2.630223203876976e-16 mol + NH4SO4[-1]: 2.503246327551091e-16 mol + S[-0.66666667]: 1.8487833126972785e-16 mol + Al3(OH)4[+5]: 9.166555323442937e-17 mol + BOHF3[-1]: 1.978309179760896e-17 mol + SiH3O4[-1]: 8.180272293436555e-18 mol + H2SO4(aq): 1.6641099158251598e-19 mol + B2H5O6[-1]: 1.421531995385101e-19 mol + S[-1]: 3.937197214524146e-22 mol + HS[-1]: 2.328394127234034e-22 mol + H2S(aq): 1.1888716630690249e-22 mol + BF4[-1]: 8.805177760637182e-24 mol + O2(aq): 8.313512221125897e-24 mol + HBrO(aq): 6.816882925488804e-27 mol + S[-2]: 7.4124820757614355e-28 mol + BrO[-1]: 5.552451100812184e-28 mol + HClO(aq): 9.949507209252882e-29 mol + ClO[-1]: 5.35057527246654e-29 mol + SiF6[-2]: 1.9480017132725143e-29 mol + Br(aq): 9.178409935111325e-31 mol + Br[-0.33333333]: 3.9046417509826155e-34 mol + H2(aq): 2.724155551423873e-35 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.067104492204315 +pH: 7.174672475678025 pE: 8.5 -balance_charge: Cl[-1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/leachate.yaml b/src/pyEQL/presets/leachate.yaml index 2dac90ad..6dc56954 100644 --- a/src/pyEQL/presets/leachate.yaml +++ b/src/pyEQL/presets/leachate.yaml @@ -2,59 +2,85 @@ '@class': Solution '@version': src 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 + H2O(aq): 55.34457593619076 mol + HSO4[-1]: 0.08738388082145138 mol + SO4[-2]: 0.07999350433374038 mol + MgSO4(aq): 0.061675325128568645 mol + Al(SO4)2[-1]: 0.0505897384488831 mol + H[+1]: 0.04955624205661389 mol + Mg[+2]: 0.047849464009484505 mol + AlSO4[+1]: 0.043988327417985605 mol + Al[+3]: 0.021424446281767366 mol + Fe[+2]: 0.018922323255870413 mol + FeSO4(aq): 0.011519076991699096 mol + Zn[+2]: 0.0012351986144415192 mol + ZnSO4(aq): 0.0009969101030741804 mol + Cu[+2]: 0.0009333555972239249 mol + CuSO4(aq): 0.0008212783225535772 mol + CO(aq): 0.000522727098019018 mol + NH4[+1]: 0.0005227270315988526 mol + Co[+2]: 0.0005068956901039453 mol + Ni[+2]: 0.0003346833556904484 mol + AsH3O4(aq): 0.00019820049223572133 mol + NiSO4(aq): 0.00017644736769570533 mol + AsHO2(aq): 9.899484039472483e-05 mol + As(OH)3(aq): 8.58506698770302e-05 mol + As(HO2)2[-1]: 4.1577228939201694e-05 mol + Cd[+2]: 2.4692411670558316e-05 mol + Pb[+2]: 2.415540174693896e-05 mol + H2SO4(aq): 2.2312131750058504e-06 mol + CoSO4(aq): 2.155278539286789e-06 mol + CdSO4(aq): 8.27437260614021e-08 mol + AlOH[+2]: 1.6862409564902734e-08 mol + AsHO4[-2]: 6.382204222535485e-10 mol + CuH3N[+2]: 6.084929950079647e-11 mol + Al(OH)2[+1]: 4.6846404814062546e-11 mol + NH3(aq): 4.663735966509651e-12 mol + AsH2O3[-1]: 1.9399652317879236e-12 mol + AsO2[-1]: 1.8698617240415518e-12 mol + ZnH3N[+2]: 8.291731731123811e-13 mol + OH[-1]: 3.6206550255933207e-13 mol + Al3(OH)4[+5]: 2.3325246371642993e-13 mol + CdH3N[+2]: 4.271385312397047e-14 mol + NH4SO4[-1]: 3.524293033901741e-14 mol + HPb2O[+3]: 7.603133085928734e-15 mol + AlHO2(aq): 1.1641847243320348e-15 mol + Ni2OH[+3]: 1.1687279663087154e-16 mol + Co2OH[+3]: 8.477785108645323e-17 mol + Cd2OH[+3]: 9.706570499418909e-18 mol + Zn(OH)2(aq): 9.335241071870948e-19 mol + Cu(H3N)2[+2]: 7.724334865359214e-19 mol + AsO4[-3]: 3.609731938631092e-19 mol + H2PbO2(aq): 2.4843480238751338e-20 mol + AlO2[-1]: 1.4735728902581683e-20 mol + Co(OH)2(aq): 1.2927285501603555e-20 mol + Fe(OH)2(aq): 7.648269790520375e-21 mol + AsHO3[-2]: 1.752698734646185e-21 mol + CoHO2[-1]: 1.7223460425673834e-21 mol + Ni(H3N)2[+2]: 1.1240993456049427e-21 mol + Zn(H3N)2[+2]: 6.236818665810102e-22 mol + Ni(OH)2(aq): 5.50836685681825e-22 mol + Cd(H3N)2[+2]: 4.6038397360156133e-23 mol + Cd(OH)2(aq): 1.5604470803406935e-23 mol + H2(aq): 1.1132865432939173e-23 mol + Cu(H3N)3[+2]: 2.389566573940652e-27 mol + Co[+3]: 1.318217078604173e-27 mol + Zn(OH)3[-1]: 1.0604101115874218e-28 mol + Fe(OH)3[-1]: 1.1158646559087167e-29 mol + H3PbO3[-1]: 9.21002390301705e-30 mol + Zn(H3N)3[+2]: 4.691168061333914e-31 mol + Ni(OH)3[-1]: 2.0420726053812204e-31 mol + HPbO[+1]: 1.0290273447113476e-34 mol + Cd(OH)3[-1]: 6.490787149789825e-35 mol + CuO2[-2]: 1.8220667405598123e-37 mol + Zn(OH)4[-2]: 1.658152398839557e-39 mol + Zn(H3N)4[+2]: 1.878442832333159e-40 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 1.1203750472610867 +pH: 1.3049016344177498 pE: 8.5 -balance_charge: SO4[-2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/mine_drainage.yaml b/src/pyEQL/presets/mine_drainage.yaml index f5606a92..59755a3d 100644 --- a/src/pyEQL/presets/mine_drainage.yaml +++ b/src/pyEQL/presets/mine_drainage.yaml @@ -2,55 +2,106 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.35369084342898 mol - SO4[-2]: 0.003205132576190172 mol - Mg[+2]: 0.0029951545324666323 mol - S[-0.4]: 0.0026706253827247072 mol - Na[+1]: 0.0009590188874311475 mol - MgSO4(aq): 0.0008475330337415483 mol - CaSO4(aq): 0.0003664578220791079 mol - Cl[-1]: 0.00023367637261723719 mol - H[+1]: 0.00014656731782740972 mol - SiO2(aq): 0.00014625160360551447 mol - HSO4[-1]: 2.6859844869445026e-05 mol - NaSO4[-1]: 1.1200394733694412e-05 mol - MgCl[+1]: 3.263081127121914e-07 mol - CaCl[+1]: 7.002619108125613e-08 mol - NaCl(aq): 2.9196180428480004e-08 mol - HCl(aq): 5.85230932390603e-09 mol - S[-0.5]: 4.973963881678251e-09 mol - SiHO3[-1]: 1.4879922433576443e-10 mol - OH[-1]: 8.585601740910925e-11 mol - CaCl2(aq): 1.4267028733848746e-11 mol - NaSiHO3(aq): 5.016546833206663e-12 mol - H2SO4(aq): 2.8442858840793184e-12 mol - CaOH[+1]: 1.785635258950493e-12 mol - NaOH(aq): 1.0565349298737484e-14 mol - S[-0.66666667]: 5.62510902911739e-15 mol - H2S(aq): 1.8449031857690213e-15 mol - HS[-1]: 1.6131902444641832e-18 mol - Si(HO2)2[-2]: 1.7213333769684032e-19 mol - S[-1]: 3.770027284587567e-21 mol - Si2H7O8[-1]: 1.1328669361317166e-21 mol - S[-2]: 2.2436086448188088e-27 mol - H2(aq): 1.3321402536294043e-28 mol - HClO(aq): 4.444662001226593e-34 mol - MgOH[+1]: 6.200033823968446e-35 mol - SiH3O4[-1]: 2.0292573979388947e-35 mol - O2(aq): 3.496857462075844e-37 mol - ClO[-1]: 1.0678046378246041e-37 mol - Ca[+2]: 0.0 mol - ClO2[-1]: 0.0 mol - ClO3[-1]: 0.0 mol - ClO4[-1]: 0.0 mol - HClO2(aq): 0.0 mol -volume: 0.9998062326064434 l + H2O(aq): 55.34457593619076 mol + SO4[-2]: 0.007362096252814813 mol + Ca[+2]: 0.004229531780197729 mol + Mg[+2]: 0.002583635645708291 mol + MgSO4(aq): 0.0015180216876219 mol + CaSO4(aq): 0.0012970031096409796 mol + Na[+1]: 0.0010160250368081785 mol + SiO2(aq): 0.00029625002320278026 mol + CO2(aq): 0.0002901614078286525 mol + Cl[-1]: 0.0002808348123267249 mol + H[+1]: 0.00011368683948273376 mol + K[+1]: 0.00011278607978674798 mol + Mn[+2]: 5.125094641262511e-05 mol + HSO4[-1]: 4.535196618336686e-05 mol + Fe[+2]: 2.786866943251989e-05 mol + MnSO4(aq): 2.6546307300522834e-05 mol + NaSO4[-1]: 2.5704979797566922e-05 mol + NH4[+1]: 1.4413577604222465e-05 mol + AlF[+2]: 9.97394896456057e-06 mol + FeSO4(aq): 9.272375714414896e-06 mol + Sr[+2]: 4.134026500501384e-06 mol + KSO4[-1]: 3.4583648281845093e-06 mol + AlSO4[+1]: 3.41737860449919e-06 mol + Al[+3]: 2.4705614367328482e-06 mol + AlF2[+1]: 1.739630438117007e-06 mol + SrSO4(aq): 1.6861934389589285e-06 mol + HCO3[-1]: 1.4811106248959812e-06 mol + Al(SO4)2[-1]: 1.0157947245454513e-06 mol + F[-1]: 8.331653242533586e-07 mol + MgCl[+1]: 3.2384998909920894e-07 mol + CaCl[+1]: 1.3733214366711774e-07 mol + CaHCO3[+1]: 4.081778405332015e-08 mol + NaCl(aq): 3.608363415612765e-08 mol + MgF[+1]: 2.982188399057818e-08 mol + MgHCO3[+1]: 2.561189653664497e-08 mol + MnCl[+1]: 1.6717668628387133e-08 mol + AlF3(aq): 1.3182730876786116e-08 mol + FeHCO3[+1]: 1.1911037190879897e-08 mol + CaF[+1]: 9.811095178901564e-09 mol + HCl(aq): 5.3213299311600106e-09 mol + FeCl[+1]: 3.110262555113976e-09 mol + Al(OH)2[+1]: 2.2671862238878726e-09 mol + NaHCO3(aq): 1.561130181677398e-09 mol + KCl(aq): 7.592650376002136e-10 mol + MnF[+1]: 6.294948621006136e-10 mol + SiHO3[-1]: 3.977923063385437e-10 mol + SrCl[+1]: 3.6627998589009373e-10 mol + MnHCO3[+1]: 3.1778634799253085e-10 mol + FeF[+1]: 2.9134430575717063e-10 mol + KHSO4(aq): 2.59474473603326e-10 mol + OH[-1]: 1.1336789871029473e-10 mol + NH3(aq): 6.968025024475531e-11 mol + NaF(aq): 6.54141457916493e-11 mol + CaCl2(aq): 3.264015505801813e-11 mol + AlHO2(aq): 2.8057947839283226e-11 mol + NaSiHO3(aq): 1.3810677136696044e-11 mol + AlOH[+2]: 1.3229292245109512e-11 mol + H2SO4(aq): 3.638554945438173e-12 mol + CaCO3(aq): 3.011676794671644e-12 mol + AlF4[-1]: 2.7563461497631835e-12 mol + SrF[+1]: 2.684865099330741e-12 mol + CO3[-2]: 1.0616379851554534e-12 mol + MgCO3(aq): 8.800427546190472e-13 mol + MnCO3(aq): 5.512457383762003e-13 mol + FeCO3(aq): 4.861380219753509e-13 mol + AlO2[-1]: 1.1302709097716288e-13 mol + HF(aq): 2.9281467557255234e-14 mol + HF2[-1]: 2.1845981016313442e-14 mol + NaOH(aq): 1.435703255502503e-14 mol + FeCl2(aq): 3.372493735549639e-15 mol + KOH(aq): 3.2981277611201488e-15 mol + Al3(OH)4[+5]: 2.3447263021374486e-15 mol + NaCO3[-1]: 1.9922471668810665e-15 mol + SrCO3(aq): 1.0004314590788867e-15 mol + Mn2OH[+3]: 8.980068009745096e-16 mol + NH4SO4[-1]: 2.732829579594132e-16 mol + MnCl3[-1]: 2.0621669976306662e-16 mol + NaAlO2(aq): 1.588845633480474e-17 mol + Fe(OH)2(aq): 3.8352335767825606e-18 mol + Si(HO2)2[-2]: 6.259705642000332e-19 mol + Mn(OH)2(aq): 1.771648146898565e-19 mol + Si2H7O8[-1]: 3.42390584704548e-20 mol + Mn2(OH)3[+1]: 1.1710408137867868e-21 mol + FeCl4[-2]: 1.0611363148538318e-21 mol + Fe(OH)3[-1]: 1.7948933043810966e-24 mol + Mn(OH)3[-1]: 1.953548928028555e-27 mol + H2(aq): 7.855380815613365e-29 mol + SiF6[-2]: 1.751982632827298e-30 mol + SiH3O4[-1]: 1.2407643374778074e-33 mol + HClO(aq): 6.841828104796295e-34 mol + Fe(OH)4[-2]: 2.942302610969015e-35 mol + O2(aq): 1.0005889639315941e-36 mol + Mn(OH)4[-2]: 2.7118957631643774e-37 mol + ClO[-1]: 2.169512465413466e-37 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 3.8338786993736256 +pH: 3.944289806823555 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/mine_tailings.yaml b/src/pyEQL/presets/mine_tailings.yaml index caa8bca6..1b2fbef5 100644 --- a/src/pyEQL/presets/mine_tailings.yaml +++ b/src/pyEQL/presets/mine_tailings.yaml @@ -2,226 +2,104 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.33228651251775 mol - Na[+1]: 0.016502627576967206 mol - SO4[-2]: 0.007286174512432309 mol - Cl[-1]: 0.006802160922924918 mol - Mg[+2]: 0.0024336949421739744 mol - HCO3[-1]: 0.002097592348644824 mol - MgSO4(aq): 0.0012983419863771197 mol - K[+1]: 0.0007539629049853495 mol - Ca[+2]: 0.0007231998856669516 mol - NaSO4[-1]: 0.00039283004655285596 mol - NH4[+1]: 0.00030630395716740584 mol - F[-1]: 0.0002742948758359094 mol - CaSO4(aq): 0.00020064836680130766 mol - CO2(aq): 9.286245598460163e-05 mol - AlO2[-1]: 8.30021662885869e-05 mol - NaHCO3(aq): 3.504801483252877e-05 mol - MgHCO3[+1]: 3.2979507164438135e-05 mol - Al13(H6O7)4[+7]: 2.6196882612108977e-05 mol - Sr[+2]: 2.5154832207475214e-05 mol - KSO4[-1]: 2.172351568791284e-05 mol - Fe[+2]: 1.7722428175553103e-05 mol - NaCl(aq): 1.3836397438919338e-05 mol - Mn[+2]: 1.197801619100674e-05 mol - FeHCO3[+1]: 1.0286372292261738e-05 mol - CaHCO3[+1]: 9.506821346235821e-06 mol - SrSO4(aq): 9.21799045227326e-06 mol - MgF[+1]: 8.921009575715971e-06 mol - MgCl[+1]: 7.122537801900791e-06 mol - CO3[-2]: 6.806563921539347e-06 mol - NH3(aq): 6.373768096421627e-06 mol - MnSO4(aq): 5.59630652085506e-06 mol - FeSO4(aq): 5.31878434185732e-06 mol - MgCO3(aq): 4.887723766966582e-06 mol - Zn[+2]: 4.800452123743488e-06 mol - AlHO2(aq): 4.661309034437502e-06 mol - CaCO3(aq): 3.0254830954754517e-06 mol - S[-0.4]: 2.191695878768478e-06 mol - Ba[+2]: 2.0152442972570544e-06 mol - ZnSO4(aq): 1.910061175947435e-06 mol - FeCO3(aq): 1.8108092594941998e-06 mol - Ni[+2]: 1.1495527695349738e-06 mol - AlF3(aq): 9.042986580514442e-07 mol - MnCO3(aq): 7.546305404346687e-07 mol - Be[+2]: 6.461720517537247e-07 mol - CaCl[+1]: 5.463193230520345e-07 mol - CaF[+1]: 5.308598796681916e-07 mol - OH[-1]: 5.011585943983282e-07 mol - CuCO3(aq): 4.389876270373925e-07 mol - AlF2[+1]: 3.7163052314106417e-07 mol - NaF(aq): 3.411712956991966e-07 mol - NiSO4(aq): 2.9878302097107095e-07 mol - NaCO3[-1]: 1.9770716368060643e-07 mol - NaAlO2(aq): 1.8496062870229769e-07 mol - FeOH[+1]: 1.5300750183183927e-07 mol - ZnOH[+1]: 1.4372995508357605e-07 mol - ZnHCO3[+1]: 1.3685123574493265e-07 mol - KCl(aq): 1.1966800033600395e-07 mol - MnHCO3[+1]: 1.0086114857041543e-07 mol - MnCl[+1]: 9.062600575493159e-08 mol - Al(OH)2[+1]: 8.732502688987925e-08 mol - ZnCO3(aq): 7.254903236563038e-08 mol - AlF4[-1]: 6.222240640729573e-08 mol - FeF[+1]: 5.845150512432296e-08 mol - SrCl[+1]: 5.148987034768278e-08 mol - MnF[+1]: 4.641489470453868e-08 mol - FeCl[+1]: 4.587733302486109e-08 mol - CuOH[+1]: 3.601573627877607e-08 mol - SrCO3(aq): 3.551468401691915e-08 mol - ZnCl[+1]: 2.8658388755433794e-08 mol - H[+1]: 2.6234335244742768e-08 mol - Cu[+2]: 2.557424362899135e-08 mol - Zn(OH)2(aq): 2.2562601740111303e-08 mol - CdCl[+1]: 2.2017246801265332e-08 mol - ZnHClO(aq): 1.7961215631699117e-08 mol - BeO2[-2]: 1.6801653543454836e-08 mol - Cd[+2]: 1.2574805876830882e-08 mol - CuSO4(aq): 1.1094096896331716e-08 mol - HSO4[-1]: 9.890948865923639e-09 mol - ZnF[+1]: 9.76235545197256e-09 mol - MnOH[+1]: 8.405709858320585e-09 mol - HF(aq): 8.064201525446359e-09 mol - UC3O11[-4]: 7.334152062557152e-09 mol - AlF[+2]: 6.795671868889309e-09 mol - U(CO4)2[-2]: 5.6441479195622374e-09 mol - Cu(CO3)2[-2]: 5.432410001411592e-09 mol - SrF[+1]: 5.133565788060425e-09 mol - ZnH3N[+2]: 3.6320537331711916e-09 mol - CaCl2(aq): 3.0654246404513134e-09 mol - CaOH[+1]: 2.7974480734763952e-09 mol - BaCl[+1]: 2.329824228530543e-09 mol - CuH3N[+2]: 1.8791996388536587e-09 mol - BaCO3(aq): 1.7183014426293273e-09 mol - AlOH[+2]: 1.44372084824096e-09 mol - NaOH(aq): 1.0054583220398151e-09 mol - CdCl2(aq): 4.5540829337043247e-10 mol - NiCl[+1]: 4.3487344124614195e-10 mol - CdHCO3[+1]: 4.2654610014144115e-10 mol - CuCl[+1]: 2.4856435349100923e-10 mol - U(HO2)2(aq): 2.2683279089569355e-10 mol - BaF[+1]: 1.9384696421622032e-10 mol - ZnCl2(aq): 1.5970235353207944e-10 mol - KOH(aq): 9.493770688287603e-11 mol - CdHClO(aq): 5.863818860572211e-11 mol - CuF[+1]: 5.835462356695572e-11 mol - Fe(OH)2(aq): 4.4548210161074326e-11 mol - UCO5(aq): 4.2240335060384786e-11 mol - SrOH[+1]: 3.4161473644372326e-11 mol - Cu(H3N)2[+2]: 3.2608977433923765e-11 mol - HCl(aq): 2.911973034350278e-11 mol - CdOH[+1]: 2.8010216230607916e-11 mol - CdH3N[+2]: 2.7662860341587166e-11 mol - CdSO4(aq): 2.3439463423517597e-11 mol - CdCO3(aq): 2.3204725943029463e-11 mol - S[-0.5]: 1.727898032236393e-11 mol - UH3O5[-1]: 1.4590083545920164e-11 mol - CuH2CO5[-2]: 1.4416176584324777e-11 mol - Ni(OH)2(aq): 1.1766192435492169e-11 mol - AlSO4[+1]: 6.500212431082518e-12 mol - Ni(H3N)2[+2]: 5.9486705524895716e-12 mol - Al[+3]: 5.316025503309274e-12 mol - Mn2(OH)3[+1]: 4.95047295704344e-12 mol - Zn(H3N)2[+2]: 3.734469264120941e-12 mol - Zn(OH)3[-1]: 3.6327969149857184e-12 mol - Al(SO4)2[-1]: 1.8179383423710942e-12 mol - BaOH[+1]: 1.8081850448178818e-12 mol - FeCl2(aq): 1.174400781056798e-12 mol - UHO3[+1]: 7.904070600961003e-13 mol - CdCl3[-1]: 7.897734819140058e-13 mol - Mn(OH)2(aq): 7.562962215644005e-13 mol - MnCl3[-1]: 6.38533255533177e-13 mol - CuCl2(aq): 6.244575651649395e-13 mol - ZnCl3[-1]: 5.962777798320459e-13 mol - HF2[-1]: 5.350979824020331e-13 mol - Cd(CO3)2[-2]: 4.280718839081116e-13 mol - KHSO4(aq): 3.6872200929458654e-13 mol - U2H3CO10[-1]: 2.770042473638252e-13 mol - Mn2OH[+3]: 2.1852906708294079e-13 mol - Cu(H3N)3[+2]: 1.3789673124391116e-13 mol - Fe(OH)3[-1]: 9.21259973041225e-14 mol - UO2F[+1]: 7.937937332382274e-14 mol - Cd(OH)2(aq): 5.576144208801046e-14 mol - U(OF)2(aq): 4.6042939572792805e-14 mol - ZnCl4[-2]: 4.3743478563714617e-14 mol - Cd(H3N)2[+2]: 4.075747596318107e-14 mol - USO6(aq): 1.0767611550377792e-14 mol - Ni(OH)3[-1]: 6.182838313393563e-15 mol - NH4SO4[-1]: 5.4530237554897624e-15 mol - UO2[+2]: 4.9022143746988086e-15 mol - Zn(H3N)3[+2]: 3.8397726766248294e-15 mol - UO2F3[-1]: 2.3303526131630317e-15 mol - Ni2OH[+3]: 1.4581333539439626e-15 mol - U(SO5)2[-2]: 6.974890358983509e-16 mol - FeCl4[-2]: 2.220574720560756e-16 mol - S[-0.66666667]: 8.271696505572245e-17 mol - Zn(OH)4[-2]: 4.605608216302892e-17 mol - Mn(OH)3[-1]: 3.685054143155411e-17 mol - CuO2[-2]: 3.514742491389926e-17 mol - UClO2[+1]: 2.4725981067079398e-17 mol - U(H2O3)2[-2]: 1.690844425002954e-17 mol - Al3(OH)4[+5]: 8.85360944618187e-18 mol - U(OF2)2[-2]: 5.451372799448926e-18 mol - Cd2OH[+3]: 3.3891699262972075e-18 mol - Zn(H3N)4[+2]: 2.101750959649512e-18 mol - Cd(OH)3[-1]: 3.2876527447476304e-19 mol - H2SO4(aq): 1.7952126095301415e-19 mol - MgOH[+1]: 3.032809625584327e-20 mol - Fe(OH)4[-2]: 6.850591533029262e-21 mol - U(ClO)2(aq): 6.038340833499665e-21 mol - NiOH[+1]: 1.4308393739648114e-21 mol - CuCl4[-2]: 7.668207271915798e-22 mol - U3H5O11[+1]: 7.172678115169884e-22 mol - U3H7O13[-1]: 4.769031425512211e-22 mol - Cd(H3N)4[+2]: 4.411711741130889e-22 mol - O2(aq): 3.6286282242974823e-22 mol - UO2[+1]: 2.7998288202725814e-22 mol - S[-1]: 2.3466931428105113e-22 mol - HS[-1]: 6.894388921318972e-23 mol - Mn(OH)4[-2]: 2.3205436622264748e-23 mol - H2S(aq): 1.3496545694782594e-23 mol - U2HO5[+3]: 2.374307819976175e-24 mol - Cd(OH)4[-2]: 2.203595163360731e-25 mol - U3(H2O5)2[+2]: 1.2728132995151906e-25 mol - U3H5CO13[+1]: 2.739745488723196e-26 mol - U3H3CO12[+1]: 2.2105643055329496e-26 mol - U4H7O15[+1]: 1.4806312424103803e-27 mol - U(OH)4(aq): 7.958707546385352e-28 mol - S[-2]: 5.8558987051810135e-28 mol - ClO[-1]: 1.0002067452131655e-28 mol - HClO(aq): 7.135836717346639e-29 mol - Ni(H3N)6[+2]: 4.81420855487985e-29 mol - UC3O11[-5]: 2.1759870735795438e-29 mol - H2(aq): 4.113272675107816e-36 mol - U(CO3)4[-4]: 2.5752625288208453e-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: 1.0003049207450152 l + H2O(aq): 55.34457593619076 mol + SO4[-2]: 0.0185441783892053 mol + Na[+1]: 0.016077679902126468 mol + Ca[+2]: 0.015904433211443303 mol + HCO3[-1]: 0.009756492985978124 mol + Cl[-1]: 0.006797942096527001 mol + CaSO4(aq): 0.006486808177143898 mol + Mg[+2]: 0.0022015324050014304 mol + MgSO4(aq): 0.0018124066625077482 mol + NH4[+1]: 0.0008111512228752636 mol + CaHCO3[+1]: 0.0007615094615591894 mol + K[+1]: 0.000736302439927151 mol + NaSO4[-1]: 0.0007182956654207875 mol + CO2(aq): 0.0003969060387428534 mol + F[-1]: 0.0002703972105194036 mol + CaCO3(aq): 0.00022542122397686191 mol + NaHCO3(aq): 0.00013746181140297735 mol + MgHCO3[+1]: 0.00011406574840540595 mol + AlO2[-1]: 5.2193014272271244e-05 mol + KSO4[-1]: 3.940935738380857e-05 mol + CO3[-2]: 3.9216745287680385e-05 mol + FeHCO3[+1]: 1.913687236128334e-05 mol + B(OH)3(aq): 1.8975961792313537e-05 mol + MgCO3(aq): 1.5724536327957686e-05 mol + NH3(aq): 1.544743069635583e-05 mol + NaCl(aq): 1.1540666878332009e-05 mol + Mn[+2]: 9.55896905099376e-06 mol + CaCl[+1]: 9.306272628153843e-06 mol + Fe[+2]: 9.02480107364486e-06 mol + CaF[+1]: 8.968154350888708e-06 mol + MnSO4(aq): 6.585328096433358e-06 mol + MgF[+1]: 6.507411903580767e-06 mol + MgCl[+1]: 5.238839510656326e-06 mol + FeSO4(aq): 3.993710301702836e-06 mol + FeCO3(aq): 3.1335853634732508e-06 mol + AlHO2(aq): 2.728012107036141e-06 mol + MnCO3(aq): 2.0465150728645045e-06 mol + NaCO3[-1]: 8.331546056247806e-07 mol + BO2[-1]: 5.690841370651428e-07 mol + OH[-1]: 5.408413551089632e-07 mol + Al13(H6O7)4[+7]: 5.038771588891974e-07 mol + AlF3(aq): 4.0309251311882454e-07 mol + MnHCO3[+1]: 2.9406570457305857e-07 mol + NaF(aq): 2.8221124999670697e-07 mol + CaB(OH)4[+1]: 2.6368359904905053e-07 mol + AlF2[+1]: 1.9510539434495358e-07 mol + KCl(aq): 9.902768011349827e-08 mol + NaAlO2(aq): 9.807272372409535e-08 mol + MnCl[+1]: 5.619045466598652e-08 mol + Al(OH)2[+1]: 5.494358877293912e-08 mol + MgB(OH)4[+1]: 4.795116733313218e-08 mol + CaCl2(aq): 4.470548780931949e-08 mol + MnF[+1]: 2.85404644923656e-08 mol + H[+1]: 2.733054175588837e-08 mol + AlF4[-1]: 2.720188792662527e-08 mol + FeF[+1]: 2.293441249019939e-08 mol + HSO4[-1]: 1.9962087582649802e-08 mol + FeCl[+1]: 1.815081470846949e-08 mol + NaB(OH)4(aq): 1.1068031479258251e-08 mol + AlF[+2]: 4.84441984381232e-09 mol + NaOH(aq): 9.104919447059471e-10 mol + KOH(aq): 8.529458618160867e-11 mol + HCl(aq): 2.6808016294816167e-11 mol + Fe(OH)2(aq): 1.778596855108599e-11 mol + AlSO4[+1]: 7.691707518886065e-12 mol + Al[+3]: 4.6817435897879265e-12 mol + Al(SO4)2[-1]: 4.037439392189651e-12 mol + Mn2(OH)3[+1]: 2.0846018412445114e-12 mol + KHSO4(aq): 6.225636332074309e-13 mol + HF2[-1]: 4.791417361318632e-13 mol + Mn(OH)2(aq): 4.7320675734379e-13 mol + FeCl2(aq): 3.9779129591530485e-13 mol + MnCl3[-1]: 3.3519663493105465e-13 mol + Mn2OH[+3]: 1.585901881144923e-13 mol + BH2(OF)2[-1]: 1.0175854518921651e-13 mol + Fe(OH)3[-1]: 3.949108429854564e-14 mol + NH4SO4[-1]: 2.666667942571466e-14 mol + AlOH[+2]: 1.162746868089683e-15 mol + HF(aq): 1.3522153152517004e-16 mol + FeCl4[-2]: 8.633575360782535e-17 mol + Mn(OH)3[-1]: 2.4755544085996766e-17 mol + Al3(OH)4[+5]: 8.264698851911263e-18 mol + BOHF3[-1]: 2.090812366608799e-18 mol + H2SO4(aq): 3.372091379734721e-19 mol + B2H5O6[-1]: 4.16505695084604e-21 mol + Fe(OH)4[-2]: 3.700581704859145e-21 mol + O2(aq): 3.571435461584055e-22 mol + Mn(OH)4[-2]: 1.9644610169019334e-23 mol + BF4[-1]: 6.675479253331685e-25 mol + ClO[-1]: 9.88055548790359e-29 mol + HClO(aq): 6.560726465686201e-29 mol + H2(aq): 4.0614749677314714e-36 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.581262341182442 +pH: 7.5633517594796436 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/plating.yaml b/src/pyEQL/presets/plating.yaml index f54e80c6..9ae19298 100644 --- a/src/pyEQL/presets/plating.yaml +++ b/src/pyEQL/presets/plating.yaml @@ -2,115 +2,144 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.35887042271147 mol - SO4[-2]: 0.012201276705340738 mol - Fe[+2]: 0.005774936138908761 mol - AlSO4[+1]: 0.0021107419250704215 mol - FeSO4(aq): 0.0019954250598023878 mol - As(HO2)2[-1]: 0.0019374797453627487 mol - Al[+3]: 0.0015706759411065242 mol - S[-0.4]: 0.0015063987561768155 mol - Zn[+2]: 0.0014887185388650344 mol - Ni[+2]: 0.0013899534236156254 mol - H[+1]: 0.001366608815665071 mol - Al(SO4)2[-1]: 0.0007577389079841306 mol - ZnSO4(aq): 0.0006819881216597226 mol - HSO4[-1]: 0.000670006761848382 mol - Cr[+3]: 0.000556256672238734 mol - Sn(OH)4(aq): 0.0004353515016850967 mol - NiSO4(aq): 0.0004159358257314923 mol - AsH3O4(aq): 0.0003247583542314779 mol - Cu[+2]: 0.00014478427876728377 mol - NH4[+1]: 0.0001193405708287303 mol - CuSO4(aq): 7.231187840362361e-05 mol - Cd[+2]: 6.256167773310469e-05 mol - CrOH[+2]: 2.4855111186192355e-05 mol - AlOH[+2]: 7.8625038295973e-06 mol - Cr3(OH)4[+5]: 9.091096716028736e-07 mol - AsHO4[-2]: 5.188273096732507e-07 mol - Sn(OH)3[+1]: 2.752556198092716e-07 mol - AsHO2(aq): 1.3794126010663255e-07 mol - CdSO4(aq): 1.3270083167918923e-07 mol - As(OH)3(aq): 1.2054172680971382e-07 mol - Cr(OH)2[+1]: 2.300296423966668e-08 mol - Al(OH)2[+1]: 8.468148440465295e-09 mol - CuOH[+1]: 3.6975293736334843e-09 mol - S[-0.5]: 3.303215572179004e-09 mol - FeOH[+1]: 9.041435984451622e-10 mol - ZnOH[+1]: 8.083109646474613e-10 mol - H2SO4(aq): 6.015377625179585e-10 mol - Sn(OH)2[+2]: 1.1804545618557315e-10 mol - CuH3N[+2]: 7.948913086315345e-11 mol - NH3(aq): 4.678347163071867e-11 mol - Al3(OH)4[+5]: 3.808468364611063e-11 mol - OH[-1]: 1.0156757695871832e-11 mol - AlHO2(aq): 8.569546828478794e-12 mol - ZnH3N[+2]: 8.415868443482102e-12 mol - CdOH[+1]: 2.4977219325127006e-12 mol - SnOH[+3]: 2.3007925570187715e-12 mol - CdH3N[+2]: 1.0163427723232151e-12 mol - H2S(aq): 1.2667112685472046e-13 mol - Cr(OH)3(aq): 8.012016601477654e-14 mol - AsH2O3[-1]: 7.746645706904407e-14 mol - AsO2[-1]: 7.409981913548983e-14 mol - Ni2OH[+3]: 4.411458554532353e-14 mol - S[-0.66666667]: 4.3981754336408905e-15 mol - AsO4[-3]: 3.278898610277395e-15 mol - AlO2[-1]: 3.0848468643083964e-15 mol - NH4SO4[-1]: 2.709980737298744e-15 mol - Zn(OH)2(aq): 2.405807412092894e-15 mol - Cd2OH[+3]: 1.695857793539914e-15 mol - Sn[+4]: 1.223172960505232e-15 mol - HS[-1]: 1.310635160337213e-17 mol - Cu(H3N)2[+2]: 1.0119512554602704e-17 mol - Fe(OH)2(aq): 4.991090537589515e-18 mol - Ni(OH)2(aq): 4.891572666352344e-18 mol - Ni(H3N)2[+2]: 3.942712025237362e-19 mol - Cd(OH)2(aq): 9.427621184846543e-20 mol - Zn(H3N)2[+2]: 6.348383404515137e-20 mol - Cr(OH)4[-1]: 3.3498725296045664e-20 mol - Cd(H3N)2[+2]: 1.0985959285326956e-20 mol - S[-1]: 3.470510886269726e-21 mol - Cr[+2]: 2.7870580592751493e-21 mol - AsHO3[-2]: 1.2209489944265367e-21 mol - SnSO4[+2]: 9.117781377828027e-22 mol - Sn(SO4)2(aq): 3.734696193610148e-22 mol - Zn(OH)3[-1]: 7.83154232717321e-24 mol - CrHO4[-1]: 6.5654617978538e-25 mol - Cu(H3N)3[+2]: 3.139525176600278e-25 mol - Fe(OH)3[-1]: 2.0868050974278676e-25 mol - Ni(OH)3[-1]: 5.196787402613099e-26 mol - AsHS2(aq): 3.4455743278014555e-26 mol - H2(aq): 1.0686003351194259e-26 mol - S[-2]: 2.376057677705116e-27 mol - Zn(H3N)3[+2]: 4.7888072539840885e-28 mol - NiOH[+1]: 4.61568369881939e-28 mol - Sn[+2]: 4.519301936330109e-28 mol - CrO4[-2]: 3.185314613911662e-28 mol - Cr(HO2)2(aq): 2.855601610033573e-29 mol - SnOH[+1]: 2.3691194593255363e-29 mol - Cd(OH)3[-1]: 1.123798801422659e-29 mol - Sn(OH)2(aq): 1.939940282616001e-30 mol - CuO2[-2]: 2.9984347313539894e-32 mol - Zn(OH)4[-2]: 2.152684951726667e-33 mol - CrO4[-3]: 1.5513373091830902e-34 mol - Zn(H3N)4[+2]: 1.923050473090635e-36 mol - Sn(OH)3[-1]: 6.534768697371363e-37 mol - Fe(OH)4[-2]: 3.3644576367863843e-37 mol - Cd(H3N)4[+2]: 6.40048674598439e-39 mol - Cd(OH)4[-2]: 1.633133697452452e-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: 1.0005881306643496 l + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.0218323294254266 mol + SO4[-2]: 0.014096465840898936 mol + S[-0.4]: 0.001378447582889269 mol + Ni[+2]: 0.0011266794003040501 mol + Zn[+2]: 0.0009315587139471495 mol + NaSO4[-1]: 0.0008292993254313197 mol + H[+1]: 0.000732611276281407 mol + ZnSO4(aq): 0.0005488702054886233 mol + Cr[+3]: 0.00046379646422292387 mol + HSO4[-1]: 0.00044460648158536393 mol + NiSO4(aq): 0.00043363232118081164 mol + F[-1]: 0.00039791291927484027 mol + K[+1]: 0.00034236562600368397 mol + Ca[+2]: 0.00022995306151546755 mol + Mg[+2]: 0.00015704868536029872 mol + CO(aq): 0.00015374326412324063 mol + NH4[+1]: 0.00015374298555989244 mol + MgSO4(aq): 0.00012564839568914276 mol + Cu[+2]: 0.00011380596356480078 mol + CaSO4(aq): 9.418821795080497e-05 mol + CuSO4(aq): 7.310523308832151e-05 mol + Cd[+2]: 6.565005279013573e-05 mol + AlF3(aq): 5.7437083725382685e-05 mol + Pb[+2]: 3.060850003687385e-05 mol + Sn(OH)4(aq): 2.808839975167654e-05 mol + Ag[+1]: 1.8537821618702963e-05 mol + AlF2[+1]: 1.7028685971086405e-05 mol + Pt[+2]: 1.6836337167579093e-05 mol + KSO4[-1]: 1.5699026818242512e-05 mol + Cr3(OH)4[+5]: 5.966458596813771e-06 mol + AlF4[-1]: 5.724613733090651e-06 mol + CrOH[+2]: 5.4506316702156985e-06 mol + Fe[+2]: 5.067318177134535e-06 mol + ZnF[+1]: 2.546456426108813e-06 mol + FeSO4(aq): 2.2519649172535715e-06 mol + HSeO3[-1]: 1.4705239874976084e-06 mol + MgF[+1]: 7.836842251865897e-07 mol + NaF(aq): 6.256481959596402e-07 mol + CuF[+1]: 3.4905272807550003e-07 mol + H2SeO3(aq): 2.8965380548905283e-07 mol + HF(aq): 2.473324685205966e-07 mol + AlF[+2]: 2.3449949780811135e-07 mol + CaF[+1]: 2.2620391055084207e-07 mol + CdSO4(aq): 1.7979614232304618e-07 mol + Cr(OH)2[+1]: 6.91285008891886e-08 mol + PbF[+1]: 3.760808911535442e-08 mol + HF2[-1]: 3.0265031808474796e-08 mol + FeF[+1]: 2.246488454682712e-08 mol + Sn(OH)3[+1]: 9.483701219586326e-09 mol + KHSO4(aq): 7.181501823952901e-09 mol + AgF(aq): 3.3239645180647796e-09 mol + S[-0.5]: 3.050613673697015e-09 mol + AlSO4[+1]: 2.367158408767364e-10 mol + H2SO4(aq): 2.1748400248891798e-10 mol + SeO3[-2]: 2.072114884042959e-10 mol + CuH3N[+2]: 1.5020378757752642e-10 mol + Al[+3]: 1.3509384987078744e-10 mol + NH3(aq): 1.1312149802850248e-10 mol + Al(SO4)2[-1]: 1.0564247273022155e-10 mol + PbF2(aq): 6.138927604201063e-11 mol + OH[-1]: 1.862175359269969e-11 mol + ZnH3N[+2]: 1.2659778190176693e-11 mol + CdH3N[+2]: 2.5738381883488356e-12 mol + Sn(OH)2[+2]: 2.1292553361284896e-12 mol + HPb2O[+3]: 6.984140596639353e-13 mol + Cr(OH)3(aq): 4.5087946595524427e-13 mol + Ni2OH[+3]: 5.278410714429064e-14 mol + NaOH(aq): 4.722770400266838e-14 mol + H2S(aq): 3.650188413710883e-14 mol + SnOH[+3]: 2.1380936801121673e-14 mol + Zn(OH)2(aq): 5.3521914602807095e-15 mol + NH4SO4[-1]: 4.349383126285959e-15 mol + S[-0.66666667]: 4.099423923801412e-15 mol + Cd2OH[+3]: 3.4271508799001913e-15 mol + Al(OH)2[+1]: 2.625176957838758e-15 mol + KOH(aq): 1.5265375899366819e-15 mol + SeO4[-2]: 5.008229201487857e-16 mol + H2PbO2(aq): 2.8673232676735263e-16 mol + NiSeO4(aq): 5.806349031759075e-17 mol + Cu(H3N)2[+2]: 4.624849307877275e-17 mol + ZnSeO4(aq): 1.5896921048577085e-17 mol + HSeO4[-1]: 1.470863602333659e-17 mol + Ni(OH)2(aq): 1.4096839725726045e-17 mol + HS[-1]: 6.927393311355136e-18 mol + Sn[+4]: 6.126481050361926e-18 mol + AlHO2(aq): 4.975606231696511e-18 mol + Ni(H3N)2[+2]: 1.858187540744192e-18 mol + CdSeO4(aq): 1.2961884912063088e-18 mol + Cd(OH)2(aq): 3.53091111046293e-19 mol + Cr(OH)4[-1]: 3.4594442600654385e-19 mol + Zn(H3N)2[+2]: 2.309697815806064e-19 mol + Cd(H3N)2[+2]: 6.72889698836118e-20 mol + Fe(OH)2(aq): 1.557039329512514e-20 mol + AlO2[-1]: 3.2874105136841124e-21 mol + S[-1]: 3.264703023358753e-21 mol + Cr[+2]: 2.3653956331507586e-21 mol + AlOH[+2]: 1.0835853504691632e-21 mol + CrHO4[-1]: 4.3213420865976254e-23 mol + Zn(OH)3[-1]: 3.1972568109830147e-23 mol + NaAlO2(aq): 9.272272362720175e-24 mol + SnSO4[+2]: 5.949626569026565e-24 mol + H3PbO3[-1]: 5.590138131399323e-24 mol + Cu(H3N)3[+2]: 3.470298404973349e-24 mol + Sn(SO4)2(aq): 3.1534529603599346e-24 mol + Ni(OH)3[-1]: 2.748322178090006e-25 mol + CrO4[-2]: 3.763449817366654e-26 mol + HPbO[+1]: 6.328494335952701e-27 mol + Zn(H3N)3[+2]: 4.213900054330187e-27 mol + H2(aq): 3.1130529032743595e-27 mol + S[-2]: 2.2661653183940125e-27 mol + Fe(OH)3[-1]: 1.194663136802271e-27 mol + Cr(HO2)2(aq): 1.0240444396454744e-27 mol + Cd(OH)3[-1]: 7.723829260968075e-29 mol + SnF[+1]: 5.8544056895330936e-30 mol + Ag[+2]: 2.403509655975982e-30 mol + Sn[+2]: 2.3866044203157685e-30 mol + SnF2(aq): 6.7451765663218285e-31 mol + CuO2[-2]: 2.7607302167815913e-31 mol + Al3(OH)4[+5]: 2.743728065956e-31 mol + H2Se(aq): 2.371632338229511e-31 mol + SnF3[-1]: 1.60023275073543e-31 mol + HSe[-1]: 6.897171399865655e-32 mol + Sn(OH)2(aq): 3.64225703103239e-32 mol + CrO4[-3]: 1.7367297215205083e-32 mol + Zn(OH)4[-2]: 1.5773148050115074e-32 mol + Zn(H3N)4[+2]: 4.092723581937472e-35 mol + Cd(H3N)4[+2]: 2.2932352671429434e-37 mol + Sn(OH)3[-1]: 2.2514996753896646e-38 mol + Fe(OH)4[-2]: 3.456896059729601e-39 mol + Cd(OH)4[-2]: 2.014528999149879e-39 mol + O2(aq): 6.2792895465253234e-40 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 2.8646111288958305 +pH: 3.1351264010016644 pE: 8.5 -balance_charge: SO4[-2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/pw_conv.yaml b/src/pyEQL/presets/pw_conv.yaml index dd26cf07..e79403f1 100644 --- a/src/pyEQL/presets/pw_conv.yaml +++ b/src/pyEQL/presets/pw_conv.yaml @@ -2,63 +2,93 @@ '@class': Solution '@version': src solutes: - H2O(aq): 54.466726757856634 mol - Cl[-1]: 0.9495136424357764 mol - Na[+1]: 0.831603591216894 mol - NaCl(aq): 0.05707170754409925 mol - Ca[+2]: 0.04609657268485559 mol - Mg[+2]: 0.01108872409949116 mol - S[-0.4]: 0.003143628487187256 mol - MgCl[+1]: 0.00230214148128677 mol - CaCl[+1]: 0.00194373230985189 mol - CaCl2(aq): 0.0008860237299340178 mol - K[+1]: 0.000646126858283284 mol - HCO3[-1]: 0.0004303269558553639 mol - SO4[-2]: 0.00035269254273417796 mol - NaSO4[-1]: 0.00028235660973959447 mol - NaHCO3(aq): 0.00022932318506152697 mol - CaSO4(aq): 7.692148534662844e-05 mol - CaHCO3[+1]: 5.365521355100124e-05 mol - CO2(aq): 4.755977894348217e-05 mol - MgSO4(aq): 4.521770223453943e-05 mol - MgHCO3[+1]: 1.6909396648532565e-05 mol - KCl(aq): 7.718752539391902e-06 mol - CaCO3(aq): 3.488448609911282e-06 mol - CO3[-2]: 8.791086356293531e-07 mol - MgCO3(aq): 5.119783630916286e-07 mol - NaCO3[-1]: 4.274066077081246e-07 mol - KSO4[-1]: 2.4417130127413544e-07 mol - OH[-1]: 1.633140556526506e-07 mol - H[+1]: 1.0573725190133022e-07 mol - CaOH[+1]: 2.4216427548426213e-08 mol - HCl(aq): 1.1398398125547123e-08 mol - NaOH(aq): 1.009067133276516e-08 mol - S[-0.5]: 7.406723691685576e-09 mol - HSO4[-1]: 6.746675960176995e-10 mol - KOH(aq): 1.489930364021814e-11 mol - KHSO4(aq): 1.2543804660142827e-14 mol - S[-0.66666667]: 1.0596433911911139e-14 mol - MgOH[+1]: 2.5686894424645436e-19 mol - H2SO4(aq): 3.706239666412529e-20 mol - S[-1]: 8.984182296783374e-21 mol - HS[-1]: 1.151144384949477e-21 mol - H2S(aq): 6.586017662328676e-22 mol - O2(aq): 1.21570467538546e-24 mol - S[-2]: 5.359846464078462e-27 mol - HClO(aq): 1.8241419417920345e-27 mol - ClO[-1]: 8.447686517252564e-28 mol - H2(aq): 4.78699881547724e-35 mol - ClO2[-1]: 0.0 mol - ClO3[-1]: 0.0 mol - ClO4[-1]: 0.0 mol - HClO2(aq): 0.0 mol -volume: 0.999349961581632 l + H2O(aq): 55.34457593619076 mol + Cl[-1]: 0.940709981771408 mol + Na[+1]: 0.8142059911758835 mol + NaCl(aq): 0.054131066898325406 mol + Ca[+2]: 0.04546866410381254 mol + Mg[+2]: 0.01610301034687631 mol + K[+1]: 0.004362103814079569 mol + MgCl[+1]: 0.0032651376040421427 mol + Br[-1]: 0.0031197825464090727 mol + HCO3[-1]: 0.0027749503582943555 mol + NH4[+1]: 0.002594738388920596 mol + SO4[-2]: 0.002520895813554946 mol + NaSO4[-1]: 0.0019396418393883418 mol + CaCl[+1]: 0.0018748237248731455 mol + Sr[+2]: 0.001662620967708254 mol + NaHCO3(aq): 0.0014149252829610106 mol + CaCl2(aq): 0.0008340147164540682 mol + CaSO4(aq): 0.0005375524291814023 mol + MgSO4(aq): 0.0004646512909553719 mol + B(OH)3(aq): 0.00045591818466616694 mol + CaHCO3[+1]: 0.0003366632689663733 mol + SiO2(aq): 0.00032605481274648734 mol + CO2(aq): 0.00027707062337730944 mol + SrCl[+1]: 0.00015749980726954826 mol + MgHCO3[+1]: 0.00015601178703720663 mol + Ba[+2]: 0.00014679605825776177 mol + I[-1]: 0.00010923850075979808 mol + S[-0.4]: 6.8610356265505e-05 mol + KCl(aq): 5.088291654474901e-05 mol + NaBr(aq): 4.77354918116239e-05 mol + CaCO3(aq): 2.4294976294190563e-05 mol + SrSO4(aq): 2.2012319255462157e-05 mol + KSO4[-1]: 1.1657820417481986e-05 mol + NaSiHO3(aq): 1.1533209985370164e-05 mol + NH3(aq): 1.0805543317876264e-05 mol + BaCl[+1]: 7.854096818464856e-06 mol + CO3[-2]: 6.266975872024187e-06 mol + MgCO3(aq): 5.243016797619085e-06 mol + BO2[-1]: 4.814547666055918e-06 mol + CaB(OH)4[+1]: 3.2555682570543543e-06 mol + NaB(OH)4(aq): 3.1815963903729575e-06 mol + NaCO3[-1]: 2.926009960113846e-06 mol + MgB(OH)4[+1]: 1.8315745340925474e-06 mol + NaI(aq): 1.076153902286458e-06 mol + SiHO3[-1]: 6.866966679690109e-07 mol + SrCO3(aq): 2.541991261566788e-07 mol + OH[-1]: 1.8421929917006102e-07 mol + H[+1]: 9.689780850175666e-08 mol + KBr(aq): 9.559814294052993e-08 mol + BaCO3(aq): 1.3554400624317799e-08 mol + NaOH(aq): 1.0893506326263977e-08 mol + HCl(aq): 1.0183372762068299e-08 mol + KI(aq): 4.548359619844502e-09 mol + HSO4[-1]: 4.3655155101182414e-09 mol + BaB(OH)4[+1]: 3.6005335212340295e-09 mol + S[-0.5]: 3.481482263326732e-10 mol + KOH(aq): 1.1179252319049504e-10 mol + Si(HO2)2[-2]: 3.720534161144956e-12 mol + KHSO4(aq): 5.397628613468293e-13 mol + Si2H7O8[-1]: 2.230995661535534e-13 mol + I3[-1]: 2.5493716278916146e-14 mol + NH4SO4[-1]: 4.079330308928973e-15 mol + S[-0.66666667]: 1.0726977306647584e-15 mol + IO[-1]: 1.885925033559149e-17 mol + B2H5O6[-1]: 8.203249776632579e-19 mol + SiH3O4[-1]: 8.167420910731262e-19 mol + H2SO4(aq): 2.1613751679786765e-19 mol + S[-1]: 1.9587353810737657e-21 mol + HS[-1]: 4.892000222997434e-22 mol + H2S(aq): 2.523118954016196e-22 mol + IO3[-1]: 1.7158460366705416e-22 mol + O2(aq): 1.8823112831522983e-24 mol + HBrO(aq): 6.745703261505006e-25 mol + BrO[-1]: 5.249953049022928e-26 mol + Br(aq): 1.743564954444055e-26 mol + S[-2]: 2.520333813564424e-27 mol + HClO(aq): 2.0085458816614382e-27 mol + Br[-0.33333333]: 1.3176998418593747e-27 mol + ClO[-1]: 1.032071875263865e-27 mol + HIO3(aq): 2.7922231882448777e-29 mol + H2(aq): 3.9621115064223314e-35 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.975489581152987 +pH: 7.01368604509946 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/pw_unconv.yaml b/src/pyEQL/presets/pw_unconv.yaml index 1d81b757..870ffcaf 100644 --- a/src/pyEQL/presets/pw_unconv.yaml +++ b/src/pyEQL/presets/pw_unconv.yaml @@ -2,47 +2,104 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.20994719186065 mol - Cl[-1]: 0.13818789885244898 mol - Na[+1]: 0.13530781812173642 mol - HCO3[-1]: 0.002942677202798555 mol - Ca[+2]: 0.002886861886186258 mol - NaCl(aq): 0.0018273468733012318 mol - S[-0.4]: 0.00044968487588439805 mol - NaHCO3(aq): 0.00032546738027552604 mol - CO2(aq): 0.000187675799949412 mol - CaHCO3[+1]: 3.67620633767127e-05 mol - CaCl[+1]: 3.0044503415467745e-05 mol - CO3[-2]: 8.105226754544894e-06 mol - CaCO3(aq): 6.356280636906727e-06 mol - CaCl2(aq): 2.6974923602668592e-06 mol - NaCO3[-1]: 1.246510287845683e-06 mol - OH[-1]: 3.409930934460338e-07 mol - H[+1]: 4.56915909531032e-08 mol - CaOH[+1]: 5.201870998735784e-09 mol - NaOH(aq): 4.489945966891363e-09 mol - S[-0.5]: 1.3442083328662402e-09 mol - HCl(aq): 8.557233609605703e-10 mol - S[-0.66666667]: 2.4398523626902957e-15 mol - S[-1]: 2.6244949618345965e-21 mol - HS[-1]: 3.368108651979096e-22 mol - H2S(aq): 9.628700049145304e-23 mol - O2(aq): 4.7584201755577785e-23 mol - S[-2]: 2.3411186144308387e-27 mol - HClO(aq): 7.702834137433122e-28 mol - ClO[-1]: 7.330352151800296e-28 mol - H2(aq): 1.0837157987406322e-35 mol - ClO2[-1]: 0.0 mol - ClO3[-1]: 0.0 mol - ClO4[-1]: 0.0 mol - HClO2(aq): 0.0 mol -volume: 1.0002407059504594 l + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.11427687943345362 mol + Cl[-1]: 0.11282237042320924 mol + HCO3[-1]: 0.01456332229871793 mol + Ca[+2]: 0.0027382444654170685 mol + Sr[+2]: 0.0023134843579905692 mol + Li[+1]: 0.0015802346972294508 mol + NaHCO3(aq): 0.0013659056407377334 mol + NaCl(aq): 0.0012665323454565526 mol + CO2(aq): 0.0007856397444385291 mol + Mg[+2]: 0.0006927047946743261 mol + K[+1]: 0.0006426036705594847 mol + NH4[+1]: 0.0003843658273306971 mol + SO4[-2]: 0.0003737517819997343 mol + I[-1]: 0.00019425936602036683 mol + CaHCO3[+1]: 0.00017585468321101752 mol + Br[-1]: 0.00016473702230108573 mol + SiO2(aq): 0.00015672815861208337 mol + F[-1]: 0.00010576796366456009 mol + NaSO4[-1]: 8.91494155780187e-05 mol + SrCl[+1]: 5.209747496484792e-05 mol + MgHCO3[+1]: 4.933142800356566e-05 mol + CO3[-2]: 4.686792958849766e-05 mol + Ba[+2]: 4.4465237910762524e-05 mol + CaCO3(aq): 3.6495574424822726e-05 mol + MgCl[+1]: 2.5023627780748925e-05 mol + CaCl[+1]: 2.3735651139148174e-05 mol + SrSO4(aq): 1.8748250700330383e-05 mol + S[-0.4]: 1.8711907206757526e-05 mol + CaSO4(aq): 1.752345911537282e-05 mol + SrCO3(aq): 9.976856270303418e-06 mol + MgSO4(aq): 9.169258830500544e-06 mol + Sn(OH)4(aq): 8.423889997046948e-06 mol + NaCO3[-1]: 6.197227939523769e-06 mol + NH3(aq): 5.079834881934322e-06 mol + MgCO3(aq): 4.767745296091999e-06 mol + LiCl(aq): 3.4058370698298413e-06 mol + NaSiHO3(aq): 2.3021592578937105e-06 mol + CaCl2(aq): 1.7604885961209299e-06 mol + KCl(aq): 1.3259598029438759e-06 mol + LiSO4[-1]: 1.1446214386143867e-06 mol + SiHO3[-1]: 7.4519195145869e-07 mol + MgF[+1]: 7.352992925701319e-07 mol + NaF(aq): 7.326564480970878e-07 mol + KSO4[-1]: 5.967645013324016e-07 mol + BaCl[+1]: 5.655432333044936e-07 mol + CaF[+1]: 5.410895256253763e-07 mol + NaBr(aq): 4.919065465197234e-07 mol + OH[-1]: 4.048704728923826e-07 mol + NaI(aq): 3.7346932289587445e-07 mol + SrF[+1]: 1.2185648383616637e-07 mol + BaCO3(aq): 1.1580648825651611e-07 mol + H[+1]: 3.8304716557101696e-08 mol + NaOH(aq): 4.523727523776246e-09 mol + KI(aq): 1.7580207951619334e-09 mol + BaF[+1]: 1.103916669089248e-09 mol + KBr(aq): 1.0971836321168958e-09 mol + LiOH(aq): 8.981448312871593e-10 mol + HCl(aq): 5.903980474807622e-10 mol + HSO4[-1]: 4.971827646939008e-10 mol + S[-0.5]: 1.0507595753027461e-10 mol + KOH(aq): 5.170471755145272e-11 mol + Si(HO2)2[-2]: 5.408398434543984e-12 mol + I3[-1]: 2.2441919108664406e-13 mol + Sn(OH)3[+1]: 1.5542548958916201e-13 mol + HF2[-1]: 9.735069392282965e-14 mol + Si2H7O8[-1]: 4.27568085755276e-14 mol + KHSO4(aq): 1.2593723126298786e-14 mol + S[-0.66666667]: 3.582839221912402e-16 mol + IO[-1]: 2.310124290711187e-16 mol + NH4SO4[-1]: 2.18409934616983e-16 mol + HF(aq): 3.67018254203987e-17 mol + IO3[-1]: 8.85959519800728e-20 mol + SiH3O4[-1]: 7.124967298651002e-20 mol + H2SO4(aq): 1.1219569896784388e-20 mol + Sn(OH)2[+2]: 2.252532188859372e-21 mol + S[-1]: 7.239965802179329e-22 mol + HS[-1]: 1.4963884167392268e-22 mol + O2(aq): 9.678111205589748e-23 mol + H2S(aq): 3.613490667573009e-23 mol + HBrO(aq): 1.1183154564739643e-25 mol + BrO[-1]: 1.9095322273421252e-26 mol + HIO3(aq): 6.571298783142071e-27 mol + SnOH[+3]: 1.659026593966889e-27 mol + S[-2]: 1.2186295176843214e-27 mol + ClO[-1]: 8.523343943034944e-28 mol + HClO(aq): 7.560444835458948e-28 mol + Br(aq): 7.172782768549373e-29 mol + Br[-0.33333333]: 3.036863647358146e-31 mol + SiF6[-2]: 3.0291946664582547e-32 mol + Sn[+4]: 2.271104491888662e-35 mol + H2(aq): 7.659514003143065e-36 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.340268244500884 +pH: 7.41674774695548 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/refining.yaml b/src/pyEQL/presets/refining.yaml index e207b36b..c11970cb 100644 --- a/src/pyEQL/presets/refining.yaml +++ b/src/pyEQL/presets/refining.yaml @@ -2,111 +2,28 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.32234633725491 mol - Na[+1]: 0.03209437704430054 mol - Cl[-1]: 0.014305212179142174 mol - SO4[-2]: 0.009648983712940278 mol - NH4[+1]: 0.0023898195052736307 mol - NaSO4[-1]: 0.0009479212718569175 mol - NH3(aq): 0.00011167756100328663 mol - NaCl(aq): 5.475293399722347e-05 mol - Fe[+2]: 2.054519934519998e-05 mol - FeSO4(aq): 7.250642096489642e-06 mol - Zn[+2]: 5.734803026114815e-06 mol - Mn[+2]: 4.236714594357771e-06 mol - ZnSO4(aq): 2.6832466281539933e-06 mol - Ni[+2]: 2.3706113467581e-06 mol - MnSO4(aq): 2.327677232820236e-06 mol - S[-0.4]: 2.0077037137892984e-06 mol - OH[-1]: 1.1652601943375332e-06 mol - NiSO4(aq): 7.245432467097778e-07 mol - FeOH[+1]: 3.9063964771718867e-07 mol - ZnOH[+1]: 3.781465247932078e-07 mol - CdCl[+1]: 2.96463408125965e-07 mol - CuOH[+1]: 2.304353599483077e-07 mol - Zn(OH)2(aq): 1.3365271343644064e-07 mol - FeCl[+1]: 1.0583764737809281e-07 mol - CuH3N[+2]: 9.649936059801458e-08 mol - ZnHClO(aq): 9.61396968996617e-08 mol - Cd[+2]: 8.555482683942685e-08 mol - ZnH3N[+2]: 7.669371582642341e-08 mol - Cu[+2]: 7.429903301073042e-08 mol - ZnCl[+1]: 6.813072531679313e-08 mol - MnCl[+1]: 6.378991627295256e-08 mol - CuSO4(aq): 3.790087794857715e-08 mol - Cu(H3N)2[+2]: 2.9345153397812843e-08 mol - CdCl2(aq): 1.2475651073048733e-08 mol - H[+1]: 1.1574611920398993e-08 mol - MnOH[+1]: 6.547796432322558e-09 mol - HSO4[-1]: 5.4471921310964455e-09 mol - NaOH(aq): 4.403216320894615e-09 mol - Ni(H3N)2[+2]: 3.7998828251634215e-09 mol - CdH3N[+2]: 3.3084261333914656e-09 mol - Cu(H3N)3[+2]: 2.1747075582518267e-09 mol - NiCl[+1]: 1.7846342007039559e-09 mol - CdHClO(aq): 1.7777243099537241e-09 mol - CuCl[+1]: 1.4370573159212616e-09 mol - Zn(H3N)2[+2]: 1.3819237884488073e-09 mol - ZnCl2(aq): 7.724257750461955e-10 mol - CdOH[+1]: 4.1739392964224524e-10 mol - Fe(OH)2(aq): 2.560764461658937e-10 mol - CdSO4(aq): 1.8649956543239207e-10 mol - Ni(OH)2(aq): 1.203149606467357e-10 mol - Cd(H3N)2[+2]: 8.542388680179537e-11 mol - Zn(OH)3[-1]: 4.9999611768488933e-11 mol - CdCl3[-1]: 4.5423454569261374e-11 mol - HCl(aq): 2.6298978704488215e-11 mol - Zn(H3N)3[+2]: 2.4900519377661327e-11 mol - S[-0.5]: 1.6320087986925613e-11 mol - CuCl2(aq): 7.345009683410632e-12 mol - Mn2(OH)3[+1]: 6.764598806862419e-12 mol - ZnCl3[-1]: 6.0549337432815075e-12 mol - FeCl2(aq): 5.512042326702166e-12 mol - MnCl3[-1]: 1.919783435648995e-12 mol - Cd(OH)2(aq): 1.870852045178698e-12 mol - Mn(OH)2(aq): 1.3264426676136817e-12 mol - Fe(OH)3[-1]: 1.2304344608158346e-12 mol - ZnCl4[-2]: 9.648302539067805e-13 mol - Zn(H3N)4[+2]: 2.3885362381679135e-13 mol - Ni(OH)3[-1]: 1.4689549777894552e-13 mol - Mn2OH[+3]: 6.424411542056448e-14 mol - NH4SO4[-1]: 5.262835738456931e-14 mol - Ni2OH[+3]: 1.4571211220142255e-14 mol - FeCl4[-2]: 4.752846189555227e-15 mol - CuO2[-2]: 2.8298222071461966e-15 mol - Zn(OH)4[-2]: 1.5237401522276591e-15 mol - Cd2OH[+3]: 3.646156227577518e-16 mol - Cd(H3N)4[+2]: 2.839713668664634e-16 mol - Mn(OH)3[-1]: 1.5016797875787604e-16 mol - S[-0.66666667]: 8.055342890946751e-17 mol - Cd(OH)3[-1]: 2.5628801353951012e-17 mol - NiOH[+1]: 7.179327680593203e-19 mol - Fe(OH)4[-2]: 2.1993926307258806e-19 mol - H2SO4(aq): 4.253680428450938e-20 mol - CuCl4[-2]: 4.1131584575954356e-20 mol - O2(aq): 9.91408337626216e-21 mol - Ni(H3N)6[+2]: 2.9004537257485157e-21 mol - S[-1]: 2.3563011705623425e-22 mol - Mn(OH)4[-2]: 2.2731160838211954e-22 mol - Cd(OH)4[-2]: 4.129263283745782e-23 mol - HS[-1]: 2.9709606918264146e-23 mol - H2S(aq): 2.5000525823667694e-24 mol - ClO[-1]: 1.0987240448208852e-27 mol - S[-2]: 6.023944263173039e-28 mol - HClO(aq): 3.3725468045641983e-28 mol - H2(aq): 7.839061881023676e-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: 1.0005383991495949 l + H2O(aq): 55.34457593619076 mol + SO4[-2]: 3.6928624657074796 mol + Na[+1]: 2.9353926600171603 mol + Ca[+2]: 1.655584110983582 mol + Mg[+2]: 0.37335939107179594 mol + K[+1]: 0.18744548995736388 mol + Ba[+2]: 0.08155715918938009 mol + Al[+3]: 0.011489337379744533 mol + Cl[-1]: 0.0096315951181908 mol + Sr[+2]: 0.0057065738415886785 mol + Li[+1]: 0.003745857945540989 mol + Mn[+2]: 0.001592703198666789 mol + HCO3[-1]: 0.0012947245383405632 mol + B(OH)3(aq): 0.0008086294345642506 mol + OH[-1]: 6.606934480075964e-07 mol + H[+1]: 1.5135612484362072e-08 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.9367273221739465 +pH: 7.82 pE: 8.5 -balance_charge: Na[+1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/semiconductor.yaml b/src/pyEQL/presets/semiconductor.yaml index f0fb4e20..bf87fb3c 100644 --- a/src/pyEQL/presets/semiconductor.yaml +++ b/src/pyEQL/presets/semiconductor.yaml @@ -2,64 +2,105 @@ '@class': Solution '@version': src 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 + H2O(aq): 55.34457593619076 mol + SiO2(aq): 0.006469808556844244 mol + SO4[-2]: 0.005093992616041194 mol + Na[+1]: 0.00507563148672994 mol + Ca[+2]: 0.004144880215017303 mol + Cl[-1]: 0.003887613797066184 mol + CaSO4(aq): 0.0009645130785673351 mol + K[+1]: 0.0008905546312542548 mol + F[-1]: 0.0005831514128023285 mol + NH4[+1]: 0.00023888265768908827 mol + Mg[+2]: 0.00014383074338116973 mol + NaSO4[-1]: 9.339964633401981e-05 mol + MgSO4(aq): 6.371503066999386e-05 mol + SiHO3[-1]: 2.4749274099657657e-05 mol + KSO4[-1]: 1.9885582519848056e-05 mol + CaF[+1]: 7.02493428089961e-06 mol + NaSiHO3(aq): 4.397797162412365e-06 mol + AlO2[-1]: 4.096270410637442e-06 mol + B(OH)3(aq): 3.974851285643389e-06 mol + NH3(aq): 3.3774909012279003e-06 mol + NaCl(aq): 2.5596216512017322e-06 mol + AlF3(aq): 2.490563117704354e-06 mol + Ga[+3]: 2.1083430145002316e-06 mol + CaCl[+1]: 1.9460205383901995e-06 mol + MgF[+1]: 1.2051931924133487e-06 mol + S[-0.4]: 1.1850844959885684e-06 mol + CeF[+2]: 6.540989163983024e-07 mol + AlF2[+1]: 4.580562537696961e-07 mol + AlF4[-1]: 3.64692513111114e-07 mol + AlHO2(aq): 3.568836755221067e-07 mol + OH[-1]: 3.227842734899794e-07 mol + MgCl[+1]: 2.5900963730297606e-07 mol + CeF2[+1]: 2.3758779501591765e-07 mol + NaF(aq): 2.344697039997034e-07 mol + Ce[+3]: 1.2402519546436365e-07 mol + KCl(aq): 8.52311705815401e-08 mol + BO2[-1]: 7.144748351645966e-08 mol + Si2H7O8[-1]: 6.155457048082135e-08 mol + H[+1]: 3.910665756127328e-08 mol + CeF3(aq): 1.8924254822769377e-08 mol + CaB(OH)4[+1]: 1.1972993490646346e-08 mol + HSO4[-1]: 1.1299901567735496e-08 mol + Al(OH)2[+1]: 9.878551362072122e-09 mol + CeOH[+2]: 8.034821256150338e-09 mol + CaCl2(aq): 6.56762314023037e-09 mol + AlF[+2]: 3.574957758013193e-09 mol + NaAlO2(aq): 2.947147749402379e-09 mol + CeO[+1]: 1.5076811559861525e-09 mol + CeF4[-1]: 8.469030773557095e-10 mol + NaB(OH)4(aq): 5.330442165086848e-10 mol + CeCl[+2]: 5.219712286353319e-10 mol + MgB(OH)4[+1]: 5.147875011279257e-10 mol + NaOH(aq): 2.0933983156443805e-10 mol + Si(HO2)2[-2]: 1.0813511047491992e-10 mol + KOH(aq): 7.610167352326332e-11 mol + HCl(aq): 2.588429055897841e-11 mol + S[-0.5]: 1.0355335572158455e-11 mol + Ce(OH)2[+2]: 7.532513396625045e-12 mol + CeHO2(aq): 6.532384466056247e-12 mol + HF2[-1]: 3.76043522933111e-12 mol + AlSO4[+1]: 1.3024674978095373e-12 mol + Al[+3]: 1.214946276435633e-12 mol + CeCl2[+1]: 6.151936373739935e-13 mol + KHSO4(aq): 5.236328241260289e-13 mol + Al(SO4)2[-1]: 2.815937446109806e-13 mol + BH2(OF)2[-1]: 1.671319988123554e-13 mol + CeSO4[+1]: 2.9140133886046395e-14 mol + SiH3O4[-1]: 1.5947906250205594e-14 mol + NH4SO4[-1]: 3.30046837749234e-15 mol + HF(aq): 1.7689848411762903e-15 mol + CeCl3(aq): 6.939588826245178e-16 mol + CeO2[-1]: 5.526927001444474e-17 mol + S[-0.66666667]: 5.49436744315893e-17 mol + AlOH[+2]: 2.592726350718371e-17 mol + BOHF3[-1]: 1.2409104109754331e-17 mol + Ce3(OH)5[+4]: 4.274333545438142e-18 mol + CeCl4[-1]: 1.1748759190306343e-18 mol + Al13(H6O7)4[+7]: 5.210583147484449e-19 mol + H2SO4(aq): 3.1817949563084767e-19 mol + Al3(OH)4[+5]: 1.854745675159385e-20 mol + S[-1]: 1.727652744829313e-22 mol + B2H5O6[-1]: 1.0963544118715992e-22 mol + HS[-1]: 9.181713649212596e-23 mol + O2(aq): 6.929058412289321e-23 mol + H2S(aq): 2.791884052407096e-23 mol + BF4[-1]: 1.4316750905536878e-23 mol + SiF6[-2]: 6.677061667697684e-26 mol + Ce[+4]: 4.820387116031756e-28 mol + S[-2]: 4.8203361572462175e-28 mol + HClO(aq): 2.767744515584003e-29 mol + ClO[-1]: 2.5006406038128446e-29 mol + H2(aq): 9.45606037604001e-36 mol + CeOH[+3]: 3.1814358403269594e-37 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.114967569140219 +pH: 7.407749301530034 pE: 8.5 -balance_charge: F[-1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/smelting.yaml b/src/pyEQL/presets/smelting.yaml index 458d2ff9..08c2e7ae 100644 --- a/src/pyEQL/presets/smelting.yaml +++ b/src/pyEQL/presets/smelting.yaml @@ -2,88 +2,114 @@ '@class': Solution '@version': src 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 + H2O(aq): 55.34457593619076 mol + HCO3[-1]: 0.001685026533419029 mol + Ca[+2]: 0.0015046868581108784 mol + SO4[-2]: 0.0007801000228218276 mol + Cl[-1]: 0.00047929739252014914 mol + Mg[+2]: 0.0002923038887821127 mol + CO2(aq): 9.008937821433336e-05 mol + CaSO4(aq): 8.852179064701653e-05 mol + Na[+1]: 8.64932025079521e-05 mol + MgSO4(aq): 3.1888957392067524e-05 mol + CaHCO3[+1]: 2.1783779513447685e-05 mol + Fe[+2]: 1.1754874119538326e-05 mol + F[-1]: 9.315311382139347e-06 mol + FeHCO3[+1]: 7.537897790269979e-06 mol + CaCO3(aq): 6.9149188077522065e-06 mol + Zn[+2]: 5.7315729884358876e-06 mol + MgHCO3[+1]: 4.207060122990948e-06 mol + PbCO3(aq): 3.984369592538259e-06 mol + AsO3F[-2]: 3.9471542455622436e-06 mol + CO3[-2]: 3.826318679018057e-06 mol + CuCO3(aq): 1.8472124049904659e-06 mol + FeCO3(aq): 1.323595149176913e-06 mol + SeO4[-2]: 1.2012055222486897e-06 mol + Ni[+2]: 9.683922346024432e-07 mol + FeSO4(aq): 7.504418556297779e-07 mol + MgCO3(aq): 6.219216351667762e-07 mol + Pb[+2]: 5.055837120036683e-07 mol + ZnSO4(aq): 4.851196553602353e-07 mol + OH[-1]: 4.165412228881651e-07 mol + NaSO4[-1]: 3.1837535723562303e-07 mol + ZnHCO3[+1]: 1.805234629588101e-07 mol + NaHCO3(aq): 1.7657359593449618e-07 mol + CaCl[+1]: 1.1059774117883213e-07 mol + Cu[+2]: 9.765166493622638e-08 mol + ZnCO3(aq): 9.545770996606406e-08 mol + MgCl[+1]: 8.027329975022114e-08 mol + AsHO3F[-1]: 5.703146323456454e-08 mol + NiSO4(aq): 5.3541213426309626e-08 mol + CaF[+1]: 5.160486405760928e-08 mol + MgF[+1]: 4.8279348039532235e-08 mol + Zn(OH)2(aq): 3.084178344011086e-08 mol + H[+1]: 2.7007649833751586e-08 mol + Cu(CO3)2[-2]: 1.2678768828434019e-08 mol + Pb(CO3)2[-2]: 1.0723087850974315e-08 mol + CuSO4(aq): 9.01111886032029e-09 mol + NaCl(aq): 6.158673226766422e-09 mol + PbCl[+1]: 5.004632354903496e-09 mol + H2PbO2(aq): 4.652518288914513e-09 mol + ZnCl[+1]: 3.339938714073385e-09 mol + FeCl[+1]: 2.9702155308110145e-09 mol + ZnHClO(aq): 2.089160812536867e-09 mol + FeF[+1]: 1.8171741014367824e-09 mol + HSO4[-1]: 1.533719068887874e-09 mol + NaCO3[-1]: 8.301086621441599e-10 mol + SeO3[-2]: 7.871536699831803e-10 mol + ZnSeO4(aq): 5.50493257312546e-10 mol + ZnF[+1]: 5.463266463185758e-10 mol + HSeO3[-1]: 3.1478532888300703e-10 mol + NiSeO4(aq): 2.8088559988199513e-10 mol + CuCl[+1]: 9.264260205473563e-11 mol + NaF(aq): 7.292016732367434e-11 mol + CaCl2(aq): 5.270181764656527e-11 mol + NiCl[+1]: 3.575858416045663e-11 mol + CuH2CO5[-2]: 3.4954698090068037e-11 mol + Fe(OH)2(aq): 3.3828569931516725e-11 mol + PbF[+1]: 2.2719616103256957e-11 mol + Ni(OH)2(aq): 1.1347937999906159e-11 mol + CuF[+1]: 1.0443791865002975e-11 mol + PbCl2(aq): 7.717268302414859e-12 mol + NaOH(aq): 5.259474670045654e-12 mol + HPb2O[+3]: 4.4330401553744024e-12 mol + Zn(OH)3[-1]: 4.140917611471156e-12 mol + HCl(aq): 2.4798453388426582e-12 mol + H3PbO3[-1]: 2.0386618475197797e-12 mol + HSeO4[-1]: 1.987935094344836e-12 mol + ZnCl2(aq): 1.5806412041782166e-12 mol + Fe(OH)3[-1]: 5.833655049297865e-14 mol + CuCl2(aq): 1.9765603701375256e-14 mol + FeCl2(aq): 6.457157611970811e-15 mol + Ni(OH)3[-1]: 4.972491629651684e-15 mol + H2SeO3(aq): 2.760563949782705e-15 mol + PbCl3[-1]: 1.856684154596374e-15 mol + PbF2(aq): 1.0910578825272467e-15 mol + Ni2OH[+3]: 8.246305042119617e-16 mol + HF2[-1]: 7.455617853669072e-16 mol + ZnCl3[-1]: 4.1875654756655684e-16 mol + HPbO[+1]: 2.1181144453018945e-16 mol + CuO2[-2]: 8.84321063625855e-17 mol + Zn(OH)4[-2]: 3.627673582119943e-17 mol + ZnCl4[-2]: 1.8063332683731326e-18 mol + PbCl4[-2]: 6.716205336261137e-19 mol + HF(aq): 2.7126879651865885e-19 mol + H2SO4(aq): 3.34020827974164e-20 mol + FeCl4[-2]: 5.093930664384398e-21 mol + Fe(OH)4[-2]: 2.9975908732128722e-21 mol + H4Pb3O4[+2]: 1.4587922213771185e-21 mol + O2(aq): 2.52866380583254e-22 mol + CuCl4[-2]: 1.012659818023977e-25 mol + ClO[-1]: 5.904414618038709e-30 mol + HClO(aq): 5.054541530628266e-30 mol + H2(aq): 4.984162861335215e-36 mol + AsHO4[-2]: 1.7294343125447544e-40 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.462773302800523 +pH: 7.568513205839958 pE: 8.5 -balance_charge: Ca[+2] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/tanning.yaml b/src/pyEQL/presets/tanning.yaml index 84f81c52..367d7537 100644 --- a/src/pyEQL/presets/tanning.yaml +++ b/src/pyEQL/presets/tanning.yaml @@ -2,67 +2,100 @@ '@class': Solution '@version': src solutes: - H2O(aq): 55.312231129527554 mol - Cl[-1]: 0.05417403973005245 mol - Na[+1]: 0.0379648997471205 mol - K[+1]: 0.014867641103079783 mol - NH4[+1]: 0.0008821953643650892 mol - Mg[+2]: 0.0008694416182247784 mol - SO4[-2]: 0.000754359956831922 mol - S[-0.4]: 0.0005477291709584871 mol - NaCl(aq): 0.0002301588667966639 mol - Ca[+2]: 0.0001445777041035603 mol - NaSO4[-1]: 8.052087713762505e-05 mol - KSO4[-1]: 3.799381461887269e-05 mol - MgSO4(aq): 3.7376799866720265e-05 mol - NH3(aq): 2.8996449519109874e-05 mol - Mn[+2]: 1.9955331201721035e-05 mol - MgCl[+1]: 1.7882208380560355e-05 mol - KCl(aq): 1.6984849581454997e-05 mol - CaSO4(aq): 3.1546490237473498e-06 mol - MnCl[+1]: 1.038692243074254e-06 mol - OH[-1]: 8.573722473910427e-07 mol - CaCl[+1]: 7.49092339141611e-07 mol - MnSO4(aq): 7.354652668561435e-07 mol - CaCl2(aq): 3.0391697779709145e-08 mol - MnOH[+1]: 2.1172020650409832e-08 mol - H[+1]: 1.6244014394043957e-08 mol - NaOH(aq): 3.675552412247676e-09 mol - KOH(aq): 2.9612581795684552e-09 mol - S[-0.5]: 1.4749845043746921e-09 mol - CaOH[+1]: 8.429555852373925e-10 mol - HSO4[-1]: 5.537401265556409e-10 mol - MnCl3[-1]: 4.111886409241001e-10 mol - HCl(aq): 1.3229891167730073e-10 mol - Mn2(OH)3[+1]: 4.9923996975930674e-11 mol - Mn(OH)2(aq): 3.026977778374648e-12 mol - Mn2OH[+3]: 1.0644155823987262e-12 mol - KHSO4(aq): 3.7719002292028674e-13 mol - S[-0.66666667]: 2.4118356304252423e-15 mol - NH4SO4[-1]: 1.3893492613035732e-15 mol - Mn(OH)3[-1]: 2.518622362709512e-16 mol - H2SO4(aq): 5.878442526885556e-21 mol - MgOH[+1]: 4.094131652638384e-21 mol - O2(aq): 2.6625501685610764e-21 mol - S[-1]: 2.3371855209090394e-21 mol - Mn(OH)4[-2]: 2.9295449949450973e-22 mol - HS[-1]: 1.2710282677933142e-22 mol - H2S(aq): 1.45214708751234e-23 mol - ClO[-1]: 2.110723741595724e-27 mol - S[-2]: 1.9615045214458465e-27 mol - HClO(aq): 8.807747737292975e-28 mol - H2(aq): 1.5033840221694297e-36 mol - ClO2[-1]: 0.0 mol - ClO3[-1]: 0.0 mol - ClO4[-1]: 0.0 mol - HClO2(aq): 0.0 mol -volume: 1.000581238116517 l + H2O(aq): 55.34457593619076 mol + Cl[-1]: 0.08355851620755654 mol + Na[+1]: 0.06685332475296743 mol + K[+1]: 0.014799564759593693 mol + SO4[-2]: 0.002674662071529316 mol + Mg[+2]: 0.002009708763456633 mol + NH4[+1]: 0.001594360897053217 mol + NaCl(aq): 0.0005798056120258604 mol + S[-0.4]: 0.0004677987052682595 mol + NaSO4[-1]: 0.00042342765764700655 mol + Pb[+2]: 0.0003876843403639732 mol + Ca[+2]: 0.00034689969577726573 mol + PbCl[+1]: 0.0003377133293041939 mol + MgSO4(aq): 0.0002321657479316666 mol + KSO4[-1]: 0.00011221744734065749 mol + Fe[+2]: 8.630726956638203e-05 mol + PbCl2(aq): 6.343042073271987e-05 mol + MgCl[+1]: 5.765233493961763e-05 mol + Ni[+2]: 4.10943914490084e-05 mol + AlO2[-1]: 3.699734433641239e-05 mol + KCl(aq): 2.4032180113371906e-05 mol + HPbO[+1]: 2.3463628606705475e-05 mol + NH3(aq): 2.1883557915938045e-05 mol + CaSO4(aq): 1.9797722676310545e-05 mol + H4Pb3O4[+2]: 1.0050653421931641e-05 mol + Zn[+2]: 6.952210553369382e-06 mol + FeSO4(aq): 5.344225275740811e-06 mol + Al13(H6O7)4[+7]: 4.048980772300117e-06 mol + AlHO2(aq): 2.6587198478310475e-06 mol + PbCl3[-1]: 2.590374017162103e-06 mol + CaCl[+1]: 2.4400530095682992e-06 mol + HPb2O[+3]: 2.298763472308508e-06 mol + NiSO4(aq): 2.2037269267046757e-06 mol + FeCl[+1]: 2.0866212739977494e-06 mol + H2PbO2(aq): 1.1602875744444405e-06 mol + ZnSO4(aq): 5.707373228492519e-07 mol + OH[-1]: 3.928830261399079e-07 mol + ZnCl[+1]: 3.8762685603524087e-07 mol + NaAlO2(aq): 2.867754056890582e-07 mol + PbCl4[-2]: 2.273707507547447e-07 mol + ZnHClO(aq): 1.6267730963844002e-07 mol + NiCl[+1]: 1.4519037993555699e-07 mol + CaCl2(aq): 1.4162390593828497e-07 mol + Al(OH)2[+1]: 7.421218105745764e-08 mol + H[+1]: 3.780075342136272e-08 mol + ZnCl2(aq): 2.2344293613451034e-08 mol + ZnH3N[+2]: 1.8946580675903998e-08 mol + Zn(OH)2(aq): 1.3228675816291934e-08 mol + HSO4[-1]: 3.9220628734908976e-09 mol + NaOH(aq): 2.7274663481577856e-09 mol + Ni(H3N)2[+2]: 2.6292785073080743e-09 mol + S[-0.5]: 1.3455296968998306e-09 mol + KOH(aq): 1.234212143971403e-09 mol + ZnCl4[-2]: 1.0517386862534286e-09 mol + ZnCl3[-1]: 1.0048133412810804e-09 mol + FeCl2(aq): 5.525289310827342e-10 mol + H3PbO3[-1]: 4.753735121793072e-10 mol + HCl(aq): 4.4889917424858444e-10 mol + Ni(OH)2(aq): 1.702848498097012e-10 mol + Fe(OH)2(aq): 8.78295857719015e-11 mol + Zn(H3N)2[+2]: 6.687021131201212e-11 mol + FeCl4[-2]: 1.7953259277239018e-11 mol + Al[+3]: 1.2295820876646509e-11 mol + AlSO4[+1]: 2.8153073736853072e-12 mol + KHSO4(aq): 2.4373219064420126e-12 mol + Zn(OH)3[-1]: 1.6606790673819077e-12 mol + Ni2OH[+3]: 1.5481570898929805e-12 mol + Zn(H3N)3[+2]: 2.3601225136101337e-13 mol + Al(SO4)2[-1]: 2.0950084487469987e-13 mol + Fe(OH)3[-1]: 1.416152985571357e-13 mol + Ni(OH)3[-1]: 6.976624494468361e-14 mol + NH4SO4[-1]: 7.422312101202404e-15 mol + AlOH[+2]: 4.259140477617482e-15 mol + S[-0.66666667]: 2.349991122973453e-15 mol + Zn(H3N)4[+2]: 4.434406639582325e-16 mol + Al3(OH)4[+5]: 4.1834826637009207e-17 mol + Zn(OH)4[-2]: 1.9445776508124908e-17 mol + H2SO4(aq): 9.109111991518788e-20 mol + Fe(OH)4[-2]: 9.726346805995047e-21 mol + S[-1]: 2.432340591409344e-21 mol + HS[-1]: 2.8310125906205496e-22 mol + O2(aq): 9.795065037790504e-23 mol + H2S(aq): 7.054690521235592e-23 mol + Ni(H3N)6[+2]: 2.9542176232625216e-24 mol + S[-2]: 2.134943558319909e-27 mol + ClO[-1]: 6.305409384045174e-28 mol + HClO(aq): 5.756413331887023e-28 mol + H2(aq): 7.730658263326585e-36 mol +volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.789558989522088 +pH: 7.422499543986068 pE: 8.5 -balance_charge: Cl[-1] +balance_charge: auto solvent: H2O(aq) -engine: native default_diffusion_coeff: 1.6106e-09 log_level: ERROR diff --git a/src/pyEQL/presets/waste_gas.yaml b/src/pyEQL/presets/waste_gas.yaml new file mode 100644 index 00000000..5fed1d27 --- /dev/null +++ b/src/pyEQL/presets/waste_gas.yaml @@ -0,0 +1,63 @@ +'@module': pyEQL.solution +'@class': Solution +'@version': src +solutes: + H2O(aq): 55.34457593619076 mol + Na[+1]: 0.033145287183632716 mol + SO4[-2]: 0.027097199369532154 mol + Ca[+2]: 0.011526049656590747 mol + CaSO4(aq): 0.00659215168536252 mol + HSO4[-1]: 0.002372859072906729 mol + H[+1]: 0.0022697166956203085 mol + NaSO4[-1]: 0.002113730272233303 mol + As(HO2)2[-1]: 0.0001940724381975129 mol + Zn[+2]: 0.00014229751620792932 mol + ZnSO4(aq): 0.00011707012038147007 mol + AsH3O4(aq): 5.04212062095012e-05 mol + Pb[+2]: 4.3374722330615537e-05 mol + Fe[+2]: 1.049032528003683e-05 mol + Cd[+2]: 7.853133908138315e-06 mol + FeSO4(aq): 6.509711209059316e-06 mol + AsHO2(aq): 5.644162779287545e-08 mol + As(OH)3(aq): 4.927883429230145e-08 mol + AsHO4[-2]: 3.7161508845225684e-08 mol + CdSO4(aq): 2.9332286076275068e-08 mol + H2SO4(aq): 3.302036458356548e-09 mol + ZnOH[+1]: 4.285444375989931e-11 mol + OH[-1]: 6.5678736633773265e-12 mol + FeOH[+1]: 9.10986308879377e-13 mol + HPb2O[+3]: 4.806451499650124e-13 mol + CaOH[+1]: 4.470986736375289e-13 mol + NaOH(aq): 2.2538725336673374e-14 mol + AsH2O3[-1]: 2.043198227652637e-14 mol + AsO2[-1]: 1.956123548824951e-14 mol + AsO4[-3]: 1.8538195727571588e-16 mol + Zn(OH)2(aq): 7.508174209411884e-17 mol + H2PbO2(aq): 3.5958563989672203e-17 mol + Cd2OH[+3]: 1.7265418996036226e-17 mol + Cd(OH)2(aq): 3.788598811994343e-21 mol + Fe(OH)2(aq): 2.9602335478658473e-21 mol + AsHO3[-2]: 2.3027041871992216e-22 mol + H3PbO3[-1]: 2.4625227336134646e-25 mol + Zn(OH)3[-1]: 1.5754776608610667e-25 mol + H2(aq): 2.782161338493628e-26 mol + HPbO[+1]: 2.8463276251729363e-28 mol + Fe(OH)3[-1]: 7.978180999400546e-29 mol + Cd(OH)3[-1]: 2.911095999680791e-31 mol + Zn(OH)4[-2]: 3.093904618002034e-35 mol + H4Pb3O4[+2]: 0.0 mol + CdOH[+1]: 0.0 mol + AsH3(aq): 0.0 mol + Cd(OH)4[-2]: 0.0 mol + Fe(OH)4[-2]: 0.0 mol + O2(aq): 0.0 mol + Pb[+4]: 0.0 mol +volume: 1.0 l +temperature: 298.15 K +pressure: 1 atm +pH: 2.6440283477439728 +pE: 8.5 +balance_charge: auto +solvent: H2O(aq) +default_diffusion_coeff: 1.6106e-09 +log_level: ERROR From 96de3a18a2584424ba9978fd4a6afd3ce70c9126 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Fri, 20 Mar 2026 16:22:05 -0400 Subject: [PATCH 2/6] updated doc strings --- src/pyEQL/solution.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 2020bf56..3b24912e 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -2511,7 +2511,7 @@ def from_preset( - '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]_ + - 'waste_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]_ From efca12ec51f8b1da9716ca3046cfbf21c645df57 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Mon, 23 Mar 2026 09:10:46 -0400 Subject: [PATCH 3/6] updating presets with percent threshold 1 --- src/pyEQL/presets/CRL.yaml | 61 +++----- src/pyEQL/presets/FGD.yaml | 156 ++++--------------- src/pyEQL/presets/ash.yaml | 156 ++++++------------- src/pyEQL/presets/batt_mfg.yaml | 161 ++++++------------- src/pyEQL/presets/batt_recycling.yaml | 108 +++++-------- src/pyEQL/presets/coal_washing.yaml | 214 +++++--------------------- src/pyEQL/presets/drilling.yaml | 139 ++++------------- src/pyEQL/presets/excavation.yaml | 150 +++++------------- src/pyEQL/presets/flotation.yaml | 185 ++++------------------ src/pyEQL/presets/gasification.yaml | 60 +++----- src/pyEQL/presets/geothermal.yaml | 140 ++++------------- src/pyEQL/presets/leachate.yaml | 94 +++-------- src/pyEQL/presets/mine_drainage.yaml | 124 ++++----------- src/pyEQL/presets/mine_tailings.yaml | 127 +++++---------- src/pyEQL/presets/plating.yaml | 180 ++++++---------------- src/pyEQL/presets/pw_conv.yaml | 96 ++---------- src/pyEQL/presets/pw_unconv.yaml | 117 +++----------- src/pyEQL/presets/refining.yaml | 36 +++-- src/pyEQL/presets/semiconductor.yaml | 127 ++++----------- src/pyEQL/presets/smelting.yaml | 128 ++++----------- src/pyEQL/presets/tanning.yaml | 132 ++++++---------- src/pyEQL/presets/waste_gas.yaml | 62 ++------ 22 files changed, 679 insertions(+), 2074 deletions(-) diff --git a/src/pyEQL/presets/CRL.yaml b/src/pyEQL/presets/CRL.yaml index 2f6ef816..fd1bdd17 100644 --- a/src/pyEQL/presets/CRL.yaml +++ b/src/pyEQL/presets/CRL.yaml @@ -3,47 +3,32 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 0.008760692747304129 mol - Ca[+2]: 0.006579245828209416 mol - Na[+1]: 0.005073138134013656 mol - CaSO4(aq): 0.0022010096543973673 mol - Cl[-1]: 0.001464453293966638 mol - Mg[+2]: 0.0004456662019193639 mol - MgSO4(aq): 0.0002874247264172624 mol - NaSO4[-1]: 0.0001456522262056067 mol - B(OH)3(aq): 3.5581838454701255e-05 mol - Mn[+2]: 4.047567199783775e-06 mol - MnSO4(aq): 2.287147221542382e-06 mol - CaCl[+1]: 1.0695850303358636e-06 mol - NaCl(aq): 9.170973003798599e-07 mol - BO2[-1]: 7.605317845874693e-07 mol - OH[-1]: 3.8431217331252554e-07 mol - MgCl[+1]: 2.8141822781023674e-07 mol - CaB(OH)4[+1]: 1.8642456271445024e-07 mol - H[+1]: 3.4188196886286675e-08 mol - MgB(OH)4[+1]: 1.5845165660804936e-08 mol - HSO4[-1]: 1.554182998399584e-08 mol - MnCl[+1]: 6.6104024749832295e-09 mol - NaB(OH)4(aq): 5.41047464012581e-09 mol - CaCl2(aq): 1.2939818846706447e-09 mol - NaOH(aq): 2.3736490158858993e-10 mol - HCl(aq): 8.179589417492615e-12 mol - Mn2(OH)3[+1]: 2.565365764153967e-13 mol - Mn(OH)2(aq): 1.5088840756658446e-13 mol - Mn2OH[+3]: 1.911735886161764e-14 mol - MnCl3[-1]: 2.161716101241233e-15 mol - Mn(OH)3[-1]: 5.636884485378758e-18 mol - H2SO4(aq): 3.680073730404417e-19 mol - B2H5O6[-1]: 1.0447421798740743e-20 mol - O2(aq): 1.257730027040264e-22 mol - Mn(OH)4[-2]: 2.7168611239289956e-24 mol - ClO[-1]: 1.2676807887009453e-29 mol - HClO(aq): 1.1798898533436332e-29 mol - H2(aq): 6.991703208925218e-36 mol + SO4[-2]: 0.008761355148910964 mol + Ca[+2]: 0.0065836885352664465 mol + Na[+1]: 0.005073134554220589 mol + CaSO4(aq): 0.0022026098755271906 mol + Cl[-1]: 0.0014644591923673798 mol + Mg[+2]: 0.00044566651832329303 mol + MgSO4(aq): 0.0002874402565145659 mol + NaSO4[-1]: 0.00014566121957326276 mol + CaCl[+1]: 1.0702997508862329e-06 mol + NaCl(aq): 9.170942012056859e-07 mol + OH[-1]: 3.84313695483113e-07 mol + MgCl[+1]: 2.814168922378712e-07 mol + H[+1]: 3.41882647727101e-08 mol + HSO4[-1]: 1.5542849911675286e-08 mol + CaCl2(aq): 1.2948430901747292e-09 mol + NaOH(aq): 2.3736412726766076e-10 mol + HCl(aq): 8.179593504133345e-12 mol + H2SO4(aq): 3.680303555307205e-19 mol + O2(aq): 1.2577310806560724e-22 mol + ClO[-1]: 1.2676862267044765e-29 mol + HClO(aq): 1.1798911705785763e-29 mol + H2(aq): 6.991700441131425e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.466123803648734 +pH: 7.466122941284746 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/FGD.yaml b/src/pyEQL/presets/FGD.yaml index 961ede8a..25a7d216 100644 --- a/src/pyEQL/presets/FGD.yaml +++ b/src/pyEQL/presets/FGD.yaml @@ -3,130 +3,36 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Cl[-1]: 0.3971398296134685 mol - Mg[+2]: 0.14006922951847867 mol - Ca[+2]: 0.04946308417743558 mol - MgSO4(aq): 0.01386589735817981 mol - Na[+1]: 0.013833797956237686 mol - MgCl[+1]: 0.01294073158454118 mol - SO4[-2]: 0.006765216460376721 mol - SiO2(aq): 0.004655789147080366 mol - CaSO4(aq): 0.0020985284998301657 mol - B(OH)3(aq): 0.0013689502899707526 mol - Br[-1]: 0.0012511472405596705 mol - Fe[+2]: 0.0011682312606037895 mol - K[+1]: 0.0011475082410255266 mol - CaCl[+1]: 0.0009720553417511931 mol - NH4[+1]: 0.0008305057854844123 mol - NaCl(aq): 0.00041028483923802615 mol - MgF[+1]: 0.00034533646626241286 mol - F[-1]: 0.00033096215255659867 mol - AlF3(aq): 0.0002458237280969801 mol - HCO3[-1]: 0.0002258149804521643 mol - CaCl2(aq): 0.0001929341850898241 mol - AlF2[+1]: 0.0001340432073356912 mol - MgHCO3[+1]: 0.00011693506498817876 mol - NaSO4[-1]: 0.00010675458082169891 mol - CO2(aq): 9.655414182105522e-05 mol - Al13(H6O7)4[+7]: 8.158284729452022e-05 mol - FeCl[+1]: 7.891136087022707e-05 mol - Mn[+2]: 6.040769222335155e-05 mol - FeSO4(aq): 5.377600857490856e-05 mol - FeHCO3[+1]: 3.452869320562346e-05 mol - CaHCO3[+1]: 3.301081873966185e-05 mol - CaF[+1]: 2.0124666992046805e-05 mol - AlF4[-1]: 1.987566942598198e-05 mol - MgB(OH)4[+1]: 1.293970876817964e-05 mol - MnCl[+1]: 1.1926031705418954e-05 mol - KSO4[-1]: 1.0127163583890232e-05 mol - KCl(aq): 6.087183125146109e-06 mol - AlF[+2]: 5.45239798928494e-06 mol - MnSO4(aq): 4.32891867307707e-06 mol - BO2[-1]: 3.535403856502513e-06 mol - CaB(OH)4[+1]: 3.0088457266394823e-06 mol - SiHO3[-1]: 2.504822477673167e-06 mol - FeF[+1]: 2.1421083661663453e-06 mol - NaHCO3(aq): 2.0281608660973402e-06 mol - MgCO3(aq): 1.0184789276640416e-06 mol - AlO2[-1]: 9.599132781283738e-07 mol - NH3(aq): 9.25894645045906e-07 mol - NaSiHO3(aq): 7.410262142624002e-07 mol - CaCO3(aq): 6.173912759572307e-07 mol - AlHO2(aq): 5.883301524637777e-07 mol - FeOH[+1]: 4.3268909904797193e-07 mol - H[+1]: 3.8777108509775465e-07 mol - FeCO3(aq): 3.5721970254634445e-07 mol - NaBr(aq): 3.4369759591808027e-07 mol - NaF(aq): 2.155456659134825e-07 mol - Al(OH)2[+1]: 1.875457141227032e-07 mol - MnCl3[-1]: 1.6393037445866055e-07 mol - MnF[+1]: 1.3013821890655752e-07 mol - CO3[-2]: 1.1256131096264532e-07 mol - FeCl4[-2]: 7.547547449918802e-08 mol - FeCl2(aq): 7.145486658219084e-08 mol - HSO4[-1]: 5.457366250560487e-08 mol - OH[-1]: 4.666092149526558e-08 mol - NaB(OH)4(aq): 4.298595031686628e-08 mol - MnHCO3[+1]: 2.590261218439353e-08 mol - HCl(aq): 1.7531259286761628e-08 mol - MnCO3(aq): 1.138934702363105e-08 mol - KBr(aq): 1.0864007007199429e-08 mol - CaOH[+1]: 8.183297181096053e-09 mol - Al[+3]: 5.5649601518403315e-09 mol - MnOH[+1]: 1.8186091639817898e-09 mol - NaAlO2(aq): 1.1498182043664713e-09 mol - NaCO3[-1]: 1.0483124461091366e-09 mol - AlSO4[+1]: 8.582482924965812e-10 mol - Si2H7O8[-1]: 5.924353286751825e-10 mol - BH2(OF)2[-1]: 1.2478176539146264e-10 mol - Al(SO4)2[-1]: 7.78140534911091e-11 mol - NaOH(aq): 4.901718580447398e-11 mol - AlOH[+2]: 2.0326764580213813e-11 mol - HF2[-1]: 8.065410822306784e-12 mol - KOH(aq): 7.93960561853596e-12 mol - Fe(OH)2(aq): 7.326380332883051e-12 mol - Si(HO2)2[-2]: 2.9775551615202443e-12 mol - KHSO4(aq): 1.8759765850020574e-12 mol - Al3(OH)4[+5]: 1.2226097907872752e-12 mol - Mn2OH[+3]: 7.020363092480421e-13 mol - BOHF3[-1]: 3.63737437514556e-14 mol - HF(aq): 2.6690919500837353e-14 mol - Mn2(OH)3[+1]: 1.3473368132350049e-14 mol - Mn(OH)2(aq): 9.515965998364514e-15 mol - NH4SO4[-1]: 4.369697780016641e-15 mol - NO3[-1]: 4.169585459964119e-15 mol - Fe(OH)3[-1]: 1.3737950304694216e-15 mol - S[-0.4]: 8.819584528905315e-16 mol - CaNO3[+1]: 2.413249651863971e-16 mol - SiH3O4[-1]: 7.110736739910383e-17 mol - MgOH[+1]: 2.993967200625824e-17 mol - H2SO4(aq): 1.0810148815324134e-17 mol - B2H5O6[-1]: 1.848559833771976e-18 mol - S[-0.5]: 6.496061175164566e-19 mol - BF4[-1]: 1.6475860255513352e-19 mol - MnNO3[+1]: 9.31994403035679e-20 mol - Mn(OH)3[-1]: 4.204219306795189e-20 mol - S[-0.66666667]: 2.905298418150398e-22 mol - HNO3(aq): 4.286104433070423e-23 mol - H2S(aq): 2.6833712374295576e-23 mol - Fe(OH)4[-2]: 1.7012023446909498e-23 mol - HS[-1]: 1.2893903482466373e-23 mol - SiF6[-2]: 6.590860563098656e-24 mol - S[-1]: 7.700459136605266e-26 mol - HBrO(aq): 7.303611895095324e-26 mol - O2(aq): 9.02545714042894e-27 mol - Mn(OH)4[-2]: 4.408789805975377e-27 mol - Br(aq): 3.020667998555389e-27 mol - BrO[-1]: 1.4207312198167461e-27 mol - HClO(aq): 2.2892646418945858e-28 mol - Br[-0.33333333]: 9.331363115896509e-29 mol - ClO[-1]: 2.940155074284375e-29 mol - S[-2]: 1.5130396748497145e-29 mol - H2(aq): 6.690975091617689e-34 mol - Mn(NO3)2(aq): 4.147636997384065e-34 mol - BH4[-1]: 0.0 mol - BrO3[-1]: 0.0 mol - BrO4[-1]: 0.0 mol + Cl[-1]: 0.39827800377258515 mol + Mg[+2]: 0.11991859437729356 mol + Ca[+2]: 0.07318386292349595 mol + Na[+1]: 0.013830313825493734 mol + MgSO4(aq): 0.012442426003930328 mol + MgCl[+1]: 0.011107909480731511 mol + SO4[-2]: 0.007096406193417539 mol + SiO2(aq): 0.004655788897244374 mol + CaSO4(aq): 0.0032539078855413034 mol + CaCl[+1]: 0.0014417759971799026 mol + NaCl(aq): 0.0004112690384078372 mol + CaCl2(aq): 0.0002869233712210636 mol + NaSO4[-1]: 0.00011188728097716941 mol + SiHO3[-1]: 2.505247858675295e-06 mol + NaSiHO3(aq): 7.408458537541889e-07 mol + H[+1]: 3.8775528941969216e-07 mol + HSO4[-1]: 5.7215605432329703e-08 mol + OH[-1]: 4.666994268553171e-08 mol + HCl(aq): 1.7578866017677334e-08 mol + CaOH[+1]: 1.2105671447619912e-08 mol + Si2H7O8[-1]: 5.931445158068295e-10 mol + NaOH(aq): 4.900525799989134e-11 mol + Si(HO2)2[-2]: 2.979822800070382e-12 mol + SiH3O4[-1]: 7.133804357547938e-17 mol + MgOH[+1]: 1.6106432982312546e-17 mol + H2SO4(aq): 1.1332371455623922e-17 mol + O2(aq): 9.025525792774594e-27 mol + HClO(aq): 2.295724196538981e-28 mol + ClO[-1]: 2.948738203256158e-29 mol + H2(aq): 6.68938690177479e-34 mol ClO2[-1]: 0.0 mol ClO3[-1]: 0.0 mol ClO4[-1]: 0.0 mol @@ -134,7 +40,7 @@ solutes: volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.41142457805945 +pH: 6.411442269207158 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/ash.yaml b/src/pyEQL/presets/ash.yaml index 27403c85..3115ab3b 100644 --- a/src/pyEQL/presets/ash.yaml +++ b/src/pyEQL/presets/ash.yaml @@ -3,122 +3,52 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 0.0014339857084658405 mol - Ca[+2]: 0.0012740462183910047 mol - HCO3[-1]: 0.0012457566103690114 mol - Na[+1]: 0.0011132681875290434 mol - K[+1]: 0.0002714979548822102 mol - Cl[-1]: 0.00019735061304187068 mol - Mg[+2]: 0.00019302324767807804 mol - CaSO4(aq): 0.0001320463955309301 mol - CO2(aq): 0.00010496512429311457 mol - SiO2(aq): 9.704521282117296e-05 mol - MgSO4(aq): 3.7158091827189955e-05 mol - AlO2[-1]: 3.3911429026152794e-05 mol - F[-1]: 1.6168608924858465e-05 mol - CaHCO3[+1]: 1.336814120143791e-05 mol - NH4[+1]: 1.0943349430564026e-05 mol - B(OH)3(aq): 8.810572271659741e-06 mol - NaSO4[-1]: 7.364144333061634e-06 mol - Fe[+2]: 6.243164931217799e-06 mol - AlHO2(aq): 3.602068541212828e-06 mol - FeHCO3[+1]: 2.9011755949744073e-06 mol - CaCO3(aq): 2.6629468038059764e-06 mol - Sr[+2]: 2.5752210406737474e-06 mol - KSO4[-1]: 2.18889311483443e-06 mol - MgHCO3[+1]: 2.016755421682551e-06 mol - CO3[-2]: 1.813764389305067e-06 mol - NaHCO3(aq): 1.6620545270456494e-06 mol - Al13(H6O7)4[+7]: 1.0961209355933404e-06 mol - Ba[+2]: 7.278289621721374e-07 mol - FeSO4(aq): 7.020683396378489e-07 mol - SrSO4(aq): 3.614854089663405e-07 mol - FeCO3(aq): 3.1968079907517264e-07 mol - SiHO3[-1]: 3.04604754086273e-07 mol - OH[-1]: 2.642848656485611e-07 mol - MgCO3(aq): 1.8708880192786925e-07 mol - NH3(aq): 1.4407155764742466e-07 mol - BO2[-1]: 1.298503164452207e-07 mol - V(HO2)2[-1]: 1.1447114127803415e-07 mol - Al(OH)2[+1]: 1.0780793691882946e-07 mol - CaF[+1]: 7.433908888033229e-08 mol - MgF[+1]: 5.432812484366766e-08 mol - VHO4[-2]: 4.8672293289528816e-08 mol - H[+1]: 4.298857753350154e-08 mol - CaCl[+1]: 3.77892860750959e-08 mol - NaCl(aq): 3.227686204388849e-08 mol - MgCl[+1]: 2.142546561558643e-08 mol - NaSiHO3(aq): 1.3386150858750877e-08 mol - CaB(OH)4[+1]: 8.293341520643286e-09 mol - NaAlO2(aq): 6.03400534398831e-09 mol - AlF2[+1]: 5.732434295689883e-09 mol - NaCO3[-1]: 4.956976244428759e-09 mol - HSO4[-1]: 4.392110201235691e-09 mol - SrCO3(aq): 1.862684546869259e-09 mol - FeF[+1]: 1.6417578962488572e-09 mol - NaF(aq): 1.6112241645264862e-09 mol - MgB(OH)4[+1]: 1.5189653772075465e-09 mol - KCl(aq): 1.5004556444436106e-09 mol - AlF[+2]: 1.270724996229622e-09 mol - AlF3(aq): 9.765092847043677e-10 mol - FeCl[+1]: 6.364970193338071e-10 mol - BaCO3(aq): 3.1793567087675544e-10 mol - NaB(OH)4(aq): 2.397641806177154e-10 mol - SrCl[+1]: 2.122303646818205e-10 mol - SrF[+1]: 4.2837099602663053e-11 mol - NaOH(aq): 4.2480508233402846e-11 mol - VH3O4(aq): 4.165225796089296e-11 mol - BaCl[+1]: 3.387797354013584e-11 mol - KOH(aq): 2.1559625782573474e-11 mol - Al[+3]: 1.2377417799457926e-11 mol - CaCl2(aq): 7.332200752568967e-12 mol - Fe(OH)2(aq): 7.010754425309925e-12 mol - AlSO4[+1]: 6.7308834285875074e-12 mol - BaF[+1]: 5.706482309529596e-12 mol - AlF4[-1]: 3.973091756557953e-12 mol - BaB(OH)4[+1]: 1.962829292915492e-12 mol - HCl(aq): 1.609063950465825e-12 mol - Si(HO2)2[-2]: 9.63859429683164e-13 mol - Al(SO4)2[-1]: 5.231118546276617e-13 mol - VO4[-3]: 1.0618439810207874e-13 mol - KHSO4(aq): 7.027177390113068e-14 mol - Fe(OH)3[-1]: 7.669660632342265e-15 mol - VO2[+1]: 3.620663414867262e-15 mol - HF2[-1]: 3.5395803448585653e-15 mol - AlOH[+2]: 1.880944593753066e-15 mol - Si2H7O8[-1]: 1.8557154618413936e-15 mol - FeCl2(aq): 5.634250086279668e-16 mol - BH2(OF)2[-1]: 3.4857574254083476e-16 mol - VSO6[-1]: 1.3781949256875735e-16 mol - VO2F(aq): 1.0967949572278543e-16 mol - NH4SO4[-1]: 5.4721527004339404e-17 mol - Al3(OH)4[+5]: 9.858540467148781e-18 mol - HF(aq): 2.0300446491646927e-18 mol - V(OF)2[-1]: 5.123628857775722e-19 mol - H2SO4(aq): 1.50778206634725e-19 mol - VO[+2]: 1.947921674081957e-21 mol - BOHF3[-1]: 8.764141487343935e-22 mol - B2H5O6[-1]: 4.418243210358303e-22 mol - VSO5(aq): 4.1203041664391915e-22 mol - Fe(OH)4[-2]: 2.528158735678291e-22 mol - VOF[+1]: 2.207288001756496e-22 mol - SiH3O4[-1]: 1.741038727421098e-22 mol - FeCl4[-2]: 7.615742365668853e-23 mol - O2(aq): 4.006583134500186e-23 mol - VOF2(aq): 1.799684158753632e-24 mol - BF4[-1]: 3.4240872195448893e-29 mol - V(OH)2[+1]: 3.549482761477872e-30 mol - HClO(aq): 1.3056367898448005e-30 mol - ClO[-1]: 9.67564314348823e-31 mol - VHO2[+1]: 3.5906250211777918e-34 mol - H2(aq): 1.2516747454877132e-35 mol - SiF6[-2]: 8.9813046840856e-37 mol - VSO4[+1]: 1.000183544665868e-38 mol - V[+3]: 9.455392306368934e-39 mol + SO4[-2]: 0.0013955765233025718 mol + HCO3[-1]: 0.0013377490456139437 mol + Ca[+2]: 0.0012756199237886129 mol + Na[+1]: 0.0011133281556115096 mol + K[+1]: 0.0002715503118227354 mol + Cl[-1]: 0.0001973512178384149 mol + Mg[+2]: 0.000193619714159872 mol + CaSO4(aq): 0.00012929104320054272 mol + CO2(aq): 0.00011278342553639251 mol + SiO2(aq): 9.704537768037077e-05 mol + MgSO4(aq): 3.644266139964308e-05 mol + CaHCO3[+1]: 1.4403434668876184e-05 mol + NaSO4[-1]: 7.186773878284954e-06 mol + CaCO3(aq): 2.870817374466383e-06 mol + MgHCO3[+1]: 2.1765220408325683e-06 mol + KSO4[-1]: 2.136534058157699e-06 mol + CO3[-2]: 1.9444214191667243e-06 mol + NaHCO3(aq): 1.7869243823177654e-06 mol + SiHO3[-1]: 3.044314993930654e-07 mol + OH[-1]: 2.6413015061874135e-07 mol + MgCO3(aq): 2.0202525441755048e-07 mol + H[+1]: 4.296931109589386e-08 mol + CaCl[+1]: 3.791725051686957e-08 mol + NaCl(aq): 3.231657456622489e-08 mol + MgCl[+1]: 2.1533429998578215e-08 mol + NaSiHO3(aq): 1.3394548596288401e-08 mol + NaCO3[-1]: 5.326350142761771e-09 mol + HSO4[-1]: 4.283645190857074e-09 mol + KCl(aq): 1.502556296869573e-09 mol + NaOH(aq): 4.250708596598703e-11 mol + KOH(aq): 2.157676959486193e-11 mol + CaCl2(aq): 7.365684621212604e-12 mol + HCl(aq): 1.6100371402659218e-12 mol + Si(HO2)2[-2]: 9.616342156093528e-13 mol + KHSO4(aq): 6.863003398825952e-14 mol + Si2H7O8[-1]: 1.851445913258227e-15 mol + H2SO4(aq): 1.471386844909049e-19 mol + SiH3O4[-1]: 1.7249656425995698e-22 mol + O2(aq): 4.0066881828959916e-23 mol + HClO(aq): 1.3064270747440677e-30 mol + ClO[-1]: 9.67597201124923e-31 mol + H2(aq): 1.2517063882206578e-35 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.366646925191708 +pH: 7.366841609072676 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/batt_mfg.yaml b/src/pyEQL/presets/batt_mfg.yaml index 1217862c..9b5fd0eb 100644 --- a/src/pyEQL/presets/batt_mfg.yaml +++ b/src/pyEQL/presets/batt_mfg.yaml @@ -3,123 +3,56 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 0.00020759000439068571 mol - Fe[+2]: 0.00014454852920332682 mol - NH4[+1]: 0.00012076767855517963 mol - AlO2[-1]: 2.3103128900216393e-05 mol - Zn[+2]: 1.0446375074976087e-05 mol - NH3(aq): 4.495122688119289e-06 mol - FeSO4(aq): 3.6379640174021704e-06 mol - Mn[+2]: 3.460594643682108e-06 mol - Sb(OH)3(aq): 3.2027653351598688e-06 mol - CoHO2[-1]: 2.4109215924727224e-06 mol - Ni[+2]: 1.3665773186605886e-06 mol - AlHO2(aq): 9.769687492755523e-07 mol - Ag[+1]: 8.779232433655151e-07 mol - CrO4[-2]: 6.992609149460898e-07 mol - OH[-1]: 6.632391266311095e-07 mol - Cd[+2]: 6.493884617502469e-07 mol - Hg[+1]: 4.984823169696728e-07 mol - AsHO4[-2]: 4.934391045445979e-07 mol - SeO4[-2]: 3.7885137338142766e-07 mol - Cu[+2]: 3.689938439747935e-07 mol - ZnSO4(aq): 3.541935957423366e-07 mol - Pb[+2]: 3.2085964066921537e-07 mol - Zn(OH)2(aq): 1.9295047606582152e-07 mol - MnSO4(aq): 1.377771776204073e-07 mol - As(HO2)2[-1]: 4.035272246590172e-08 mol - CrHO4[-1]: 3.156291692937346e-08 mol - NiSO4(aq): 3.026712464137083e-08 mol - CuH3N[+2]: 1.8272295138129747e-08 mol - Co[+2]: 1.553994128110704e-08 mol - H[+1]: 1.538718790879625e-08 mol - CuSO4(aq): 1.3640121292279156e-08 mol - Al(OH)2[+1]: 1.0374697557968774e-08 mol - H2PbO2(aq): 1.023403317883905e-08 mol - ZnH3N[+2]: 5.326471354050191e-09 mol - Fe(OH)2(aq): 1.4052044846412219e-09 mol - CdH3N[+2]: 9.914750282192735e-10 mol - ZnSeO4(aq): 4.754361386238579e-10 mol - HSO4[-1]: 2.852710462667199e-10 mol - MnSeO4(aq): 2.73701581112226e-10 mol - Sb(OH)4[-1]: 2.554332398595825e-10 mol - Cu(H3N)2[+2]: 2.2356623134412046e-10 mol - NiSeO4(aq): 1.8782819428752438e-10 mol - CdSO4(aq): 1.0622786625526632e-10 mol - AsO4[-3]: 9.949786563100332e-11 mol - Hg[+2]: 9.40430934369559e-11 mol - SeO3[-2]: 8.807995028377728e-11 mol - Ni(OH)2(aq): 5.496857111195637e-11 mol - Zn(OH)3[-1]: 4.1285292580096145e-11 mol - CdSeO4(aq): 3.5492318869159995e-11 mol - HSeO3[-1]: 2.457201116765182e-11 mol - Cd(OH)2(aq): 1.16543495303454e-11 mol - Co(OH)2(aq): 9.685668767172982e-12 mol - H3PbO3[-1]: 7.146548294082152e-12 mol - Fe(OH)3[-1]: 3.861793430472656e-12 mol - Zn(H3N)2[+2]: 3.861580251670342e-12 mol - Mn2(OH)3[+1]: 3.6141260539256475e-12 mol - Ni(H3N)2[+2]: 3.3602989557263815e-12 mol - HPb2O[+3]: 2.866161606136561e-12 mol - CoSO4(aq): 2.7758121167036055e-12 mol - CoSeO4(aq): 2.288631907405893e-12 mol - Sb(OH)2[+1]: 1.5326216574907601e-12 mol - Cd(H3N)2[+2]: 1.0300085312580286e-12 mol - Mn(OH)2(aq): 8.586792546620176e-13 mol - Cu(H3N)3[+2]: 6.666100270558463e-13 mol - HSeO4[-1]: 4.373835359583231e-13 mol - CrO4[-3]: 1.3897705170116725e-13 mol - Al[+3]: 1.1428602477664486e-13 mol - AsH3O4(aq): 1.0296310378353883e-13 mol - Ni(OH)3[-1]: 3.838521345822448e-14 mol - SbH4NO2(aq): 3.80062087911481e-14 mol - Cr2O7[-2]: 3.5595920484778475e-14 mol - Mn2OH[+3]: 2.288595154668561e-14 mol - AlSO4[+1]: 1.674561172871346e-14 mol - Cd2OH[+3]: 1.2027714504658793e-14 mol - Zn(H3N)3[+2]: 2.7995648617825657e-15 mol - CuO2[-2]: 2.6200750580122743e-15 mol - Ni2OH[+3]: 2.585448720252394e-15 mol - Zn(OH)4[-2]: 5.185042305539832e-16 mol - Cr(OH)2[+1]: 3.7807045968001984e-16 mol - HPbO[+1]: 2.7982841503105183e-16 mol - Al(SO4)2[-1]: 2.3823851117813593e-16 mol - H2SeO3(aq): 1.352276923669783e-16 mol - Cr(OH)3(aq): 1.226070124539156e-16 mol - NH4SO4[-1]: 1.1089346980141554e-16 mol - Cd(OH)3[-1]: 9.131403866346024e-17 mol - Mn(OH)3[-1]: 5.560072862894939e-17 mol - Cr(HO2)2(aq): 2.0897536680709492e-17 mol - Al13(H6O7)4[+7]: 3.4739106398162485e-18 mol - Cr(OH)4[-1]: 3.3694950478705212e-18 mol - AlOH[+2]: 1.139950809592988e-18 mol - Zn(H3N)4[+2]: 1.0804759861129054e-18 mol - Fe(OH)4[-2]: 2.8447622544797775e-19 mol - Co2OH[+3]: 1.0572221622517523e-19 mol - H4Pb3O4[+2]: 9.32509559594895e-21 mol - Cd(H3N)4[+2]: 5.5429167781347365e-21 mol - H2SO4(aq): 3.898764740355417e-21 mol - O2(aq): 2.011619521998813e-21 mol - Cr[+3]: 5.429798672596408e-22 mol - Al3(OH)4[+5]: 3.787360085922182e-22 mol - Cd(OH)4[-2]: 6.063096616163988e-23 mol - Co(OH)4[-2]: 5.153900888316042e-23 mol - Mn(OH)4[-2]: 3.4684658305420434e-23 mol - AsHO2(aq): 7.146080150154042e-27 mol - As(OH)3(aq): 6.248270148344197e-27 mol - AsH2O3[-1]: 2.637852206189675e-28 mol - AsO2[-1]: 2.521768511048844e-28 mol - Ni(H3N)6[+2]: 6.721686887089812e-30 mol - AsHO3[-2]: 1.8984945429810984e-31 mol - Ag[+2]: 7.142174815343826e-32 mol - CrOH[+2]: 1.0981642757989148e-32 mol - Co[+3]: 5.8858515310718126e-33 mol - H2(aq): 1.770838497339557e-36 mol - Cr[+2]: 4.4765154533894964e-39 mol + SO4[-2]: 0.0002081501349358465 mol + Fe[+2]: 0.000143871915743934 mol + NH4[+1]: 0.00011997224622402314 mol + AlO2[-1]: 2.3255557449497797e-05 mol + Zn[+2]: 1.2606706827564351e-05 mol + NH3(aq): 5.3080075811116535e-06 mol + FeSO4(aq): 3.6349312817713573e-06 mol + Mn[+2]: 3.4595133711760024e-06 mol + Sb(OH)3(aq): 2.8742336242974644e-06 mol + AlHO2(aq): 8.275512834858793e-07 mol + OH[-1]: 7.881545048449259e-07 mol + Hg[+1]: 4.6034666879842305e-07 mol + ZnSO4(aq): 4.2859976016773035e-07 mol + Zn(OH)2(aq): 3.290847618759383e-07 mol + MnSO4(aq): 1.381073357395297e-07 mol + H[+1]: 1.2945115272820547e-08 mol + ZnH3N[+2]: 7.590309331393276e-09 mol + Al(OH)2[+1]: 7.393182011274575e-09 mol + Fe(OH)2(aq): 1.978919062846699e-09 mol + Sb(OH)4[-1]: 2.7240565232729266e-10 mol + HSO4[-1]: 2.405186737133244e-10 mol + Hg[+2]: 9.035073577519599e-11 mol + Zn(OH)3[-1]: 8.367563979604995e-11 mol + Zn(H3N)2[+2]: 6.4979285128808346e-12 mol + Fe(OH)3[-1]: 6.462778936264481e-12 mol + Mn2(OH)3[+1]: 6.0691138053958505e-12 mol + Mn(OH)2(aq): 1.2131685219096101e-12 mol + Sb(OH)2[+1]: 1.1571071177131518e-12 mol + Al[+3]: 5.760032716496726e-14 mol + SbH4NO2(aq): 4.0275545653706e-14 mol + Mn2OH[+3]: 2.717888442965397e-14 mol + AlSO4[+1]: 8.466545977558229e-15 mol + Zn(H3N)3[+2]: 5.562760767058129e-15 mol + Zn(OH)4[-2]: 1.24847625725996e-15 mol + Al(SO4)2[-1]: 1.2071649500425931e-16 mol + NH4SO4[-1]: 1.1040457308130819e-16 mol + Mn(OH)3[-1]: 9.334958722507867e-17 mol + Zn(H3N)4[+2]: 2.5351575423605038e-18 mol + Fe(OH)4[-2]: 5.655884691216983e-19 mol + AlOH[+2]: 4.090745120640974e-19 mol + Al13(H6O7)4[+7]: 1.1910632348471463e-19 mol + O2(aq): 4.0137163770841746e-21 mol + H2SO4(aq): 2.7661544571372242e-21 mol + Al3(OH)4[+5]: 9.675347475654842e-23 mol + Mn(OH)4[-2]: 6.918208519759344e-23 mol + H2(aq): 1.2536597931310146e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.812840742565074 +pH: 7.887894077934634 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/batt_recycling.yaml b/src/pyEQL/presets/batt_recycling.yaml index 33729661..f796ac76 100644 --- a/src/pyEQL/presets/batt_recycling.yaml +++ b/src/pyEQL/presets/batt_recycling.yaml @@ -3,76 +3,42 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Li[+1]: 0.14189397019448355 mol - F[-1]: 0.07653302531135868 mol - SO4[-2]: 0.030776808243062587 mol - LiSO4[-1]: 0.007650112146746486 mol - Na[+1]: 0.004310191569473095 mol - Cl[-1]: 0.0013722815290659579 mol - Ca[+2]: 0.0004166033770888033 mol - NaSO4[-1]: 0.0002483739440877424 mol - CaSO4(aq): 0.00018213178753405713 mol - Mg[+2]: 9.332569495460884e-05 mol - MgSO4(aq): 8.606434403299572e-05 mol - MgF[+1]: 6.743427159206038e-05 mol - CaF[+1]: 5.494934615886003e-05 mol - NaF(aq): 1.900693789636591e-05 mol - AlF4[-1]: 1.0913657489473546e-05 mol - Ni[+2]: 5.79658813684095e-06 mol - Cu[+2]: 3.9614373111772055e-06 mol - LiCl(aq): 3.5536361915256545e-06 mol - CuSO4(aq): 2.716075346117739e-06 mol - NiSO4(aq): 2.381218866294686e-06 mol - CuF[+1]: 1.6291371024815974e-06 mol - CuOH[+1]: 9.730019627963126e-07 mol - AlF3(aq): 5.745727672796223e-07 mol - NaCl(aq): 5.508672951241583e-07 mol - HF2[-1]: 1.5209557954573522e-07 mol - OH[-1]: 1.3531483900195709e-07 mol - H[+1]: 1.1883518961998104e-07 mol - HSO4[-1]: 1.1558262000216247e-07 mol - CaCl[+1]: 4.041229145440862e-08 mol - MgCl[+1]: 3.8475628088384176e-08 mol - LiOH(aq): 2.5817318293669556e-08 mol - CuCl[+1]: 4.9591300727356895e-09 mol - AlF2[+1]: 1.1070018123455304e-09 mol - NiCl[+1]: 2.8243796897249063e-10 mol - CaOH[+1]: 2.802100546163538e-10 mol - HF(aq): 1.7198441636132593e-10 mol - NaOH(aq): 5.420543075388493e-11 mol - CaCl2(aq): 3.456511813605611e-11 mol - HCl(aq): 2.1427157040904638e-11 mol - Ni(OH)2(aq): 2.135925793628824e-12 mol - CuCl2(aq): 1.899109781851537e-12 mol - AlF[+2]: 1.2320227462627448e-13 mol - AlO2[-1]: 1.2864654384967272e-14 mol - Ni2OH[+3]: 1.1236834370129009e-14 mol - AlHO2(aq): 2.6941557204020974e-15 mol - Ni(OH)3[-1]: 2.9982478018051483e-16 mol - Al(OH)2[+1]: 2.435868253761288e-16 mol - CuO2[-2]: 1.8998246286505043e-17 mol - H2SO4(aq): 7.823058351329458e-18 mol - NaAlO2(aq): 5.784167323065325e-18 mol - AlSO4[+1]: 7.9604167446422175e-19 mol - Al(SO4)2[-1]: 5.389460152347843e-19 mol - Al[+3]: 4.744265349169788e-19 mol - NiOH[+1]: 3.2730332270241903e-21 mol - S[-0.4]: 2.707780003509727e-22 mol - CuCl4[-2]: 1.2233925346933513e-22 mol - S[-0.5]: 3.625248724113021e-24 mol - O2(aq): 1.074731676356641e-24 mol - HS[-1]: 1.980387870829502e-25 mol - H2S(aq): 1.4306679076468548e-25 mol - S[-0.66666667]: 2.94714091915149e-26 mol - MgOH[+1]: 3.320226591520852e-28 mol - S[-1]: 1.4198721073777215e-28 mol - HClO(aq): 2.9063723870406698e-30 mol - ClO[-1]: 1.0924209803537621e-30 mol - AlOH[+2]: 8.393913723380292e-31 mol - S[-2]: 5.601616902506736e-31 mol - H2(aq): 7.156375902122775e-35 mol - Al13(H6O7)4[+7]: 0.0 mol - Al3(OH)4[+5]: 0.0 mol + Li[+1]: 0.14261918850859548 mol + F[-1]: 0.08424113646735887 mol + SO4[-2]: 0.027549547506656436 mol + LiSO4[-1]: 0.006923199297701288 mol + Na[+1]: 0.004331635283598447 mol + Cl[-1]: 0.0013722922996987103 mol + Ca[+2]: 0.00042407763685570974 mol + NaSO4[-1]: 0.00022484628316247967 mol + CaSO4(aq): 0.00016775240319149122 mol + CaF[+1]: 6.185353865098741e-05 mol + NaF(aq): 2.1086427029152346e-05 mol + LiCl(aq): 3.5812078173740603e-06 mol + NaCl(aq): 5.553211261725191e-07 mol + HF2[-1]: 1.8448527309756603e-07 mol + OH[-1]: 1.3517231967586454e-07 mol + H[+1]: 1.1870880331108515e-07 mol + HSO4[-1]: 1.0391616071824638e-07 mol + CaCl[+1]: 4.1335373195182784e-08 mol + LiOH(aq): 2.5985335552659483e-08 mol + CaOH[+1]: 2.8625477637218737e-10 mol + HF(aq): 2.0878175243373213e-10 mol + NaOH(aq): 5.457586743607618e-11 mol + CaCl2(aq): 3.546404987883212e-11 mol + HCl(aq): 2.1452239569209583e-11 mol + H2SO4(aq): 7.039234902148418e-18 mol + S[-0.4]: 2.7061807695429242e-22 mol + S[-0.5]: 3.618977260185939e-24 mol + O2(aq): 1.0776470540348736e-24 mol + HS[-1]: 1.9785351621515068e-25 mol + H2S(aq): 1.4307334640645031e-25 mol + S[-0.66666667]: 2.9386885934572597e-26 mol + S[-1]: 1.4141859288166208e-28 mol + HClO(aq): 2.9127522869108586e-30 mol + ClO[-1]: 1.0939160523750685e-30 mol + S[-2]: 5.5785699387272e-31 mol + H2(aq): 7.15328857123028e-35 mol ClO2[-1]: 0.0 mol ClO3[-1]: 0.0 mol ClO4[-1]: 0.0 mol @@ -80,7 +46,7 @@ solutes: volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.925054936503015 +pH: 6.925517073061752 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/coal_washing.yaml b/src/pyEQL/presets/coal_washing.yaml index 7b0329dc..ce13c9e1 100644 --- a/src/pyEQL/presets/coal_washing.yaml +++ b/src/pyEQL/presets/coal_washing.yaml @@ -3,190 +3,56 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Cl[-1]: 0.005141604490246179 mol - SO4[-2]: 0.003808704056139025 mol - Ca[+2]: 0.0034092161666125103 mol - Mg[+2]: 0.001977287788214445 mol - Na[+1]: 0.0008378594479995215 mol - MgSO4(aq): 0.0006771537493557399 mol - CaSO4(aq): 0.0006144953812974284 mol - K[+1]: 0.00024245867655870956 mol - Pb[+2]: 0.00013159979831424 mol - Fe[+2]: 8.607838044358863e-05 mol - H[+1]: 7.978044495825205e-05 mol - NH4[+1]: 4.992486046741023e-05 mol - Al[+3]: 3.6962526132222014e-05 mol - Zn[+2]: 3.5137179939511275e-05 mol - CdCl[+1]: 3.1802280054125545e-05 mol - AlSO4[+1]: 3.096240592924773e-05 mol - Cd[+2]: 2.14845213886121e-05 mol - Cu[+2]: 1.857870083376839e-05 mol - HSO4[-1]: 1.755239359308844e-05 mol - FeSO4(aq): 1.6833880225687738e-05 mol - Mn[+2]: 1.3886522452185703e-05 mol - NaSO4[-1]: 1.175690853838823e-05 mol - PbCl[+1]: 1.0943089087713884e-05 mol - ZnSO4(aq): 9.110307294816376e-06 mol - CuSO4(aq): 5.251767449739093e-06 mol - Al(SO4)2[-1]: 5.1045406714435495e-06 mol - MgCl[+1]: 4.776332162558449e-06 mol - Ni[+2]: 4.387476064538989e-06 mol - MnSO4(aq): 4.227767418691837e-06 mol - KSO4[-1]: 4.1301407917675126e-06 mol - CaCl[+1]: 2.1512512135997874e-06 mol - NiSO4(aq): 7.430922830483666e-07 mol - NaCl(aq): 5.641871221544843e-07 mol - CdCl2(aq): 5.282971289627917e-07 mol - FeCl[+1]: 1.8669452730646642e-07 mol - ZnCl[+1]: 1.7575152073297954e-07 mol - PbCl2(aq): 1.595798927287832e-07 mol - CuCl[+1]: 1.5129129910607984e-07 mol - MnCl[+1]: 8.802864281053701e-08 mol - Al(OH)2[+1]: 7.356836321128028e-08 mol - HCl(aq): 7.040401725401575e-08 mol - KCl(aq): 3.099734364637903e-08 mol - CdSO4(aq): 2.633184801646658e-08 mol - CaCl2(aq): 9.694318387581866e-09 mol - CuOH[+1]: 9.07231644377078e-09 mol - AlOH[+2]: 5.681631912887436e-09 mol - NiCl[+1]: 1.390629042453326e-09 mol - AlHO2(aq): 1.3047541471031828e-09 mol - ZnCl2(aq): 7.865760279444265e-10 mol - CdCl3[-1]: 6.944033452747836e-10 mol - PbCl3[-1]: 4.1010356048976025e-10 mol - ZnOH[+1]: 3.6479207842989984e-10 mol - NH3(aq): 3.4674900644892056e-10 mol - CuCl2(aq): 3.052531153102757e-10 mol - FeOH[+1]: 2.576896263402651e-10 mol - KHSO4(aq): 2.2357102058463193e-10 mol - OH[-1]: 1.570139915861833e-10 mol - HPb2O[+3]: 1.11200362666191e-10 mol - CuH3N[+2]: 7.322291932869344e-11 mol - ZnHClO(aq): 3.6611363556791783e-11 mol - Al3(OH)4[+5]: 2.939955166798674e-11 mol - CdHClO(aq): 2.81519607611192e-11 mol - AlO2[-1]: 7.284982511514828e-12 mol - CaOH[+1]: 4.558871886148687e-12 mol - FeCl2(aq): 3.838237319507731e-12 mol - MnOH[+1]: 3.379063469300896e-12 mol - CdH3N[+2]: 2.557945843513034e-12 mol - ZnCl3[-1]: 2.225922080433672e-12 mol - PbCl4[-2]: 1.798030645969338e-12 mol - ZnH3N[+2]: 1.4259312962993013e-12 mol - H2SO4(aq): 1.0160053277320531e-12 mol - MnCl3[-1]: 3.775449777026157e-13 mol - H2PbO2(aq): 1.1930974280690954e-13 mol - ZnCl4[-2]: 1.16376111800733e-13 mol - Zn(OH)2(aq): 1.903356510957923e-14 mol - NaOH(aq): 1.696738838181782e-14 mol - KOH(aq): 1.0177379495147711e-14 mol - Cd2OH[+3]: 3.102988439555118e-15 mol - NaAlO2(aq): 8.731525590716299e-16 mol - NH4SO4[-1]: 5.2633021490399945e-16 mol - NO3[-1]: 5.218873975059967e-16 mol - FeCl4[-2]: 3.920144003006178e-16 mol - S[-0.4]: 1.0527095017138269e-16 mol - Mn2OH[+3]: 9.047901515074683e-17 mol - Cu(H3N)2[+2]: 6.910887447407098e-17 mol - Fe(OH)2(aq): 2.4937179222934227e-17 mol - Cd(OH)2(aq): 1.1079314396657097e-17 mol - Ni2OH[+3]: 6.543202842123541e-18 mol - Ni(OH)2(aq): 5.175686941954846e-18 mol - CaNO3[+1]: 5.163346771067284e-18 mol - H2S(aq): 1.1460334436720672e-18 mol - PbNO3[+1]: 6.490817886015764e-19 mol - Cd(H3N)2[+2]: 2.0498593471923767e-19 mol - CuCl4[-2]: 2.0247534788629355e-19 mol - Mn(OH)2(aq): 1.0105242502579657e-19 mol - S[-0.5]: 9.383857980994746e-20 mol - Zn(H3N)2[+2]: 7.974395032191799e-20 mol - Ni(H3N)2[+2]: 6.623535405237837e-20 mol - H3PbO3[-1]: 1.966575303076241e-20 mol - HPbO[+1]: 1.4452673839888582e-20 mol - MnNO3[+1]: 6.650744359002432e-21 mol - NiNO3[+1]: 3.3303625504728476e-21 mol - HS[-1]: 1.8330433416682333e-21 mol - HNO3(aq): 1.6640868177116044e-21 mol - Zn(OH)3[-1]: 9.61290860797107e-22 mol - Mn2(OH)3[+1]: 2.6584408924991114e-22 mol - S[-0.66666667]: 5.0791726115999087e-23 mol - Fe(OH)3[-1]: 1.6176404490159322e-23 mol - Cu(H3N)3[+2]: 1.5895461139158156e-23 mol - Ni(OH)3[-1]: 8.53105360638925e-25 mol - Cd(OH)3[-1]: 2.0490264181744342e-26 mol - S[-1]: 1.6292575773766666e-26 mol - Zn(H3N)3[+2]: 4.459610101446101e-27 mol - Mn(OH)3[-1]: 1.5444768794683868e-27 mol - Al13(H6O7)4[+7]: 1.3403413905877136e-27 mol - CuO2[-2]: 2.720483569432358e-28 mol - H2(aq): 3.9614509928688567e-29 mol - S[-2]: 4.6442546748910206e-30 mol - Zn(OH)4[-2]: 3.594518034908586e-30 mol - HClO(aq): 1.798068149254953e-32 mol - NiOH[+1]: 3.2293607478693246e-33 mol - Fe(OH)4[-2]: 3.5478712522523484e-34 mol - Zn(H3N)4[+2]: 1.3276853135854192e-34 mol - MgOH[+1]: 1.3237812447778127e-34 mol - H4Pb3O4[+2]: 6.54587728988908e-35 mol - Cr[+3]: 1.6455535677900143e-35 mol - Co[+2]: 9.749981543931994e-36 mol - ClO[-1]: 7.902587627079626e-36 mol - As(HO2)2[-1]: 6.834485595601918e-36 mol - Cd(H3N)4[+2]: 6.564005709809774e-36 mol - Mn(NO3)2(aq): 6.496726004945152e-36 mol - Cd(OH)4[-2]: 4.050731072321145e-36 mol - O2(aq): 3.954561071213791e-36 mol - Ni(NO3)2(aq): 8.223345254244121e-37 mol - Mn(OH)4[-2]: 2.8685819735202692e-37 mol - Cr(OH)2[+1]: 2.5121650758682996e-37 mol - AsH3O4(aq): 7.385925443491648e-38 mol - CoCl[+1]: 4.357822223131256e-38 mol - CrCl[+2]: 3.0674227958320254e-38 mol - AsHO4[-2]: 2.4889720019061075e-38 mol - CoSO4(aq): 1.331789300547878e-38 mol - CrCl2[+1]: 1.9428570748155504e-40 mol - CrOH[+2]: 0.0 mol - CdOH[+1]: 0.0 mol - As(OH)3(aq): 0.0 mol - AsH3(aq): 0.0 mol - AsO2[-1]: 0.0 mol - AsHO3[-2]: 0.0 mol - AsO4[-3]: 0.0 mol + Cl[-1]: 0.005174495201033482 mol + SO4[-2]: 0.00382090136276594 mol + Ca[+2]: 0.003576537409680655 mol + Mg[+2]: 0.0021275541721669355 mol + Na[+1]: 0.0008378394257407522 mol + MgSO4(aq): 0.0007292131234293639 mol + CaSO4(aq): 0.000645117375619747 mol + K[+1]: 0.00024245271658728359 mol + Pb[+2]: 0.00013154200975936886 mol + H[+1]: 7.979218336948949e-05 mol + HSO4[-1]: 1.7581457886738176e-05 mol + NaSO4[-1]: 1.1773579200573129e-05 mol + PbCl[+1]: 1.0999136801905349e-05 mol + MgCl[+1]: 5.168888510775786e-06 mol + KSO4[-1]: 4.135916956842061e-06 mol + CaCl[+1]: 2.2695862915041864e-06 mol + NaCl(aq): 5.675387196171157e-07 mol + PbCl2(aq): 1.613539283000701e-07 mol + HCl(aq): 7.083908348469322e-08 mol + KCl(aq): 3.118088150784265e-08 mol + CaCl2(aq): 1.0288582772251619e-08 mol + PbCl3[-1]: 4.1730743021070897e-10 mol + KHSO4(aq): 2.238395132101893e-10 mol + OH[-1]: 1.5704622374114836e-10 mol + HPb2O[+3]: 1.1111720121102784e-10 mol + CaOH[+1]: 4.780099845049457e-12 mol + PbCl4[-2]: 1.842081916435848e-12 mol + H2SO4(aq): 1.01748686330384e-12 mol + H2PbO2(aq): 1.1915857527241107e-13 mol + NaOH(aq): 1.6963338837113204e-14 mol + KOH(aq): 1.0174753315957055e-14 mol + H3PbO3[-1]: 1.9644690256335213e-20 mol + HPbO[+1]: 1.4423495540319144e-20 mol + H2(aq): 3.9614410326560976e-29 mol + HClO(aq): 1.8091478730298162e-32 mol + MgOH[+1]: 1.7753110027051936e-34 mol + H4Pb3O4[+2]: 6.516118403372119e-35 mol + ClO[-1]: 7.95285287740345e-36 mol + O2(aq): 3.954348738770733e-36 mol ClO2[-1]: 0.0 mol ClO3[-1]: 0.0 mol ClO4[-1]: 0.0 mol - Co(HS)2(aq): 0.0 mol - Co(OH)2(aq): 0.0 mol - Co(OH)4[-2]: 0.0 mol - Co[+3]: 0.0 mol - Co2OH[+3]: 0.0 mol - CoOH[+1]: 0.0 mol - CoHS[+1]: 0.0 mol - CoNO3[+1]: 0.0 mol - Cr(OH)3(aq): 0.0 mol - Cr(OH)4[-1]: 0.0 mol - Cr[+2]: 0.0 mol - Cr2O7[-2]: 0.0 mol - Cr3(OH)4[+5]: 0.0 mol - CrClO3[-1]: 0.0 mol - CrO4[-2]: 0.0 mol - CrO4[-3]: 0.0 mol - AsH2O3[-1]: 0.0 mol - Cr(HO2)2(aq): 0.0 mol - AsHO2(aq): 0.0 mol - AsHS2(aq): 0.0 mol HClO2(aq): 0.0 mol - CoHO2[-1]: 0.0 mol - CrHO4[-1]: 0.0 mol - Ni(H3N)6[+2]: 0.0 mol Pb(ClO3)2(aq): 0.0 mol Pb[+4]: 0.0 mol PbClO3[+1]: 0.0 mol - ZnClO4[+1]: 0.0 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 4.098103545835472 +pH: 4.098039651077463 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/drilling.yaml b/src/pyEQL/presets/drilling.yaml index 4728110d..4050f442 100644 --- a/src/pyEQL/presets/drilling.yaml +++ b/src/pyEQL/presets/drilling.yaml @@ -3,121 +3,36 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Cl[-1]: 0.6188512881124663 mol - Na[+1]: 0.5482314537170614 mol - NaCl(aq): 0.025096862772267546 mol - Ca[+2]: 0.011307049012679905 mol - K[+1]: 0.01074752860626767 mol - Mg[+2]: 0.009915133702691436 mol - Li[+1]: 0.00929962917706972 mol - Br[-1]: 0.005397894332104737 mol - Sr[+2]: 0.004434513487041838 mol - NH4[+1]: 0.0035473120340375917 mol - MgCl[+1]: 0.0014108966255356604 mol - HCO3[-1]: 0.0010960569006956597 mol - SO4[-2]: 0.0006388031515118464 mol - Ba[+2]: 0.0005718814330210615 mol - NaSO4[-1]: 0.0003892456828980717 mol - NaHCO3(aq): 0.00038742178587578577 mol - CaCl[+1]: 0.000340238228789891 mol - SrCl[+1]: 0.0003161746058746678 mol - SiO2(aq): 0.0002618717590641573 mol - Fe[+2]: 0.00021268111181784762 mol - CO2(aq): 0.00016807495283409262 mol - B(OH)3(aq): 0.00010766617122694287 mol - CaCl2(aq): 0.00010423484552117654 mol - MgSO4(aq): 8.948837282909963e-05 mol - KCl(aq): 8.779230650696498e-05 mol - LiCl(aq): 8.735941951244026e-05 mol - Zr(OH)4(aq): 7.848802989510759e-05 mol - NaBr(aq): 5.8219625895385094e-05 mol - Mn[+2]: 5.5292434350719175e-05 mol - CaSO4(aq): 4.347997183889218e-05 mol - MgHCO3[+1]: 3.981335719835021e-05 mol - CaHCO3[+1]: 3.608245569157213e-05 mol - FeHCO3[+1]: 3.0057437284046108e-05 mol - BaCl[+1]: 2.3029371488449522e-05 mol - FeCl[+1]: 2.1997010758009083e-05 mol - SrSO4(aq): 1.969511492260176e-05 mol - MnCl[+1]: 1.6714502766613108e-05 mol - V(HO2)2[-1]: 1.1303643006403807e-05 mol - NH3(aq): 1.0918546620012305e-05 mol - KSO4[-1]: 8.70625203697614e-06 mol - LiSO4[-1]: 6.46918991675476e-06 mol - VHO4[-2]: 5.193389435891279e-06 mol - NaSiHO3(aq): 4.530904672097758e-06 mol - CaCO3(aq): 1.8705744720966885e-06 mol - CO3[-2]: 1.5488065548572553e-06 mol - MgCO3(aq): 9.611934674632441e-07 mol - FeSO4(aq): 8.873500196726737e-07 mol - FeCO3(aq): 8.619497256038227e-07 mol - BO2[-1]: 7.84273379747671e-07 mol - NaCO3[-1]: 5.589438207281811e-07 mol - MnCl3[-1]: 5.511898798022465e-07 mol - KBr(aq): 4.33899428788995e-07 mol - SiHO3[-1]: 3.891589440556056e-07 mol - NaB(OH)4(aq): 3.6751419223964717e-07 mol - MnSO4(aq): 3.5913620860590594e-07 mol - SrCO3(aq): 2.1649948508966254e-07 mol - MgB(OH)4[+1]: 1.971852762222941e-07 mol - CaB(OH)4[+1]: 1.4719926925469989e-07 mol - H[+1]: 1.3923796086911637e-07 mol - MnCO3(aq): 1.3817158029702747e-07 mol - OH[-1]: 1.2902318774425028e-07 mol - MnHCO3[+1]: 1.1336754411465414e-07 mol - FeCl4[-2]: 7.995696913876177e-08 mol - FeCl2(aq): 3.0744509676895534e-08 mol - BaCO3(aq): 1.6861725233543733e-08 mol - HCl(aq): 9.76225198779198e-09 mol - VH3O4(aq): 8.502534821489994e-09 mol - NaOH(aq): 5.3284925769607564e-09 mol - BaB(OH)4[+1]: 2.6303217370456032e-09 mol - HSO4[-1]: 1.8114373563074125e-09 mol - LiOH(aq): 1.3694211237130413e-09 mol - KOH(aq): 2.034984225298049e-10 mol - Zr(OH)3[+1]: 8.416979561928005e-11 mol - VO4[-3]: 2.5722167262205882e-11 mol - Fe(OH)2(aq): 9.95564193199656e-12 mol - Zr(OH)5[-1]: 3.164394429696127e-12 mol - VO2[+1]: 2.9647228073239907e-12 mol - Mn2OH[+3]: 1.6500835013291651e-12 mol - Si(HO2)2[-2]: 1.3023086942040349e-12 mol - KHSO4(aq): 5.777966858181105e-13 mol - Mn2(OH)3[+1]: 2.292708696775422e-13 mol - Mn(OH)2(aq): 6.501387579460089e-14 mol - Si2H7O8[-1]: 4.330466774169302e-14 mol - VSO6[-1]: 1.2112788332800934e-14 mol - Fe(OH)3[-1]: 5.156516971417531e-15 mol - NH4SO4[-1]: 1.7103889433358093e-15 mol - VO[+2]: 3.540956548606316e-17 mol - Mn(OH)3[-1]: 7.934019078325728e-19 mol - VSO5(aq): 2.1556932837583327e-19 mol - H2SO4(aq): 1.2855119387391123e-19 mol - SiH3O4[-1]: 4.3996527265671e-20 mol - B2H5O6[-1]: 3.191629507388925e-20 mol - Fe(OH)4[-2]: 1.7976061393351683e-22 mol - ZrOH[+3]: 1.4365254225273217e-22 mol - HBrO(aq): 8.62309088768429e-25 mol - O2(aq): 5.241245491966928e-25 mol - Mn(OH)4[-2]: 2.3422396667139303e-25 mol - Br(aq): 5.557317322212637e-26 mol - BrO[-1]: 4.682016905346694e-26 mol - V(OH)2[+1]: 2.3086654944881605e-26 mol - Br[-0.33333333]: 7.389225460329141e-27 mol - VHO2[+1]: 3.836770219889789e-27 mol - HClO(aq): 9.760281140646145e-28 mol - ClO[-1]: 3.498906534082538e-28 mol - Zr[+4]: 1.81416316534421e-29 mol - ZrSO4[+2]: 9.191543503850488e-31 mol - Zr(SO4)2(aq): 9.077260900135346e-33 mol - V[+3]: 6.306930649776211e-33 mol - H2(aq): 8.566932664893754e-35 mol - Zr(SO4)3[-2]: 5.872266916153008e-35 mol - VSO4[+1]: 5.790108567166945e-35 mol + Cl[-1]: 0.6816398888207283 mol + Na[+1]: 0.5470006872272306 mol + Ca[+2]: 0.059094162795200446 mol + NaCl(aq): 0.02711067686324457 mol + K[+1]: 0.010749441310716612 mol + Br[-1]: 0.005399024604468661 mol + Sr[+2]: 0.004437014911700645 mol + CaCl[+1]: 0.0018928358344922505 mol + CaCl2(aq): 0.0006278264553098362 mol + SrCl[+1]: 0.0003335848151794245 mol + KCl(aq): 9.459529453303446e-05 mol + NaBr(aq): 5.709879104337804e-05 mol + KBr(aq): 4.2446191686897093e-07 mol + H[+1]: 1.3874797321387892e-07 mol + OH[-1]: 1.2992419729605887e-07 mol + HCl(aq): 1.0635185870705493e-08 mol + NaOH(aq): 5.275787100241933e-09 mol + KOH(aq): 2.0097224950237137e-10 mol + HBrO(aq): 8.51631379122596e-25 mol + O2(aq): 5.115496037839038e-25 mol + Br(aq): 5.43661392405764e-26 mol + BrO[-1]: 4.6528590349270424e-26 mol + Br[-0.33333333]: 7.1943587509202e-27 mol + HClO(aq): 1.0617308608913863e-27 mol + ClO[-1]: 3.829858081414505e-28 mol + H2(aq): 8.386186544522797e-35 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 6.856242345555627 +pH: 6.857773352194168 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/excavation.yaml b/src/pyEQL/presets/excavation.yaml index 6dd47faa..a94a1406 100644 --- a/src/pyEQL/presets/excavation.yaml +++ b/src/pyEQL/presets/excavation.yaml @@ -3,124 +3,44 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - HCO3[-1]: 0.005560406137440383 mol - Ca[+2]: 0.005558896697874861 mol - SO4[-2]: 0.004836241366585365 mol - NH4[+1]: 0.002263577451812232 mol - Na[+1]: 0.001360685934800932 mol - CaSO4(aq): 0.0011677693642427203 mol - Cl[-1]: 0.00068888895972149 mol - Mg[+2]: 0.00039854405954775656 mol - CO2(aq): 0.0002850042903065796 mol - CaHCO3[+1]: 0.00020528207020904134 mol - MgSO4(aq): 0.00015997542296419608 mol - K[+1]: 9.397278264350916e-05 mol - CaCO3(aq): 5.857583656130508e-05 mol - F[-1]: 5.1489583119514346e-05 mol - NH3(aq): 4.235652633296514e-05 mol - Zn[+2]: 4.219644211571548e-05 mol - FeHCO3[+1]: 2.3388953810772325e-05 mol - NaSO4[-1]: 2.3136850178672515e-05 mol - CO3[-2]: 1.5080185427531065e-05 mol - MgHCO3[+1]: 1.5076570552490696e-05 mol - Mn[+2]: 1.4301543500158823e-05 mol - Fe[+2]: 1.4299411682294948e-05 mol - ZnSO4(aq): 1.2752647156828666e-05 mol - NaHCO3(aq): 7.936494259028856e-06 mol - MnSO4(aq): 5.075266881797575e-06 mol - FeCO3(aq): 3.6917250389372552e-06 mol - ZnHCO3[+1]: 3.3899713477075945e-06 mol - FeSO4(aq): 3.259617956431628e-06 mol - CuCO3(aq): 2.574171298461494e-06 mol - MnCO3(aq): 2.2766385677426838e-06 mol - MgCO3(aq): 2.0034252330531434e-06 mol - KSO4[-1]: 1.937734289315922e-06 mol - Ni[+2]: 1.8126027683030359e-06 mol - ZnCO3(aq): 1.6113393441880207e-06 mol - Sb(OH)3(aq): 1.0840297044571158e-06 mol - Tl[+1]: 9.137243600626861e-07 mol - CaF[+1]: 8.124669615170542e-07 mol - CaCl[+1]: 4.51540190533925e-07 mol - OH[-1]: 4.33448414844163e-07 mol - NiSO4(aq): 3.578401078978414e-07 mol - MnHCO3[+1]: 3.39371632760816e-07 mol - MgF[+1]: 2.890563589004864e-07 mol - ZnH3N[+2]: 2.1024393241725627e-07 mol - Zn(OH)2(aq): 1.636960940757733e-07 mol - MgCl[+1]: 1.2463135882649452e-07 mol - NaCl(aq): 1.1992852019637172e-07 mol - Cu(CO3)2[-2]: 7.032212343253471e-08 mol - Cu[+2]: 5.9350757503527515e-08 mol - NaCO3[-1]: 3.87368464586526e-08 mol - H[+1]: 2.9453833817737102e-08 mol - CuH3N[+2]: 2.87193035069472e-08 mol - ZnCl[+1]: 2.7172727781042374e-08 mol - CuSO4(aq): 1.9555764476313315e-08 mol - ZnF[+1]: 1.7140048240060498e-08 mol - ZnHClO(aq): 1.5273844174958657e-08 mol - MnCl[+1]: 1.1671821361092029e-08 mol - MnF[+1]: 1.1069273478018568e-08 mol - FeF[+1]: 9.420075327015686e-09 mol - HSO4[-1]: 7.881721044647053e-09 mol - NaF(aq): 5.475803897983747e-09 mol - FeCl[+1]: 3.992830598919731e-09 mol - Cu(H3N)2[+2]: 3.311050422356251e-09 mol - KCl(aq): 1.5708765523826948e-09 mol - Zn(H3N)2[+2]: 1.4362423443025225e-09 mol - Ni(H3N)2[+2]: 4.1039190952249344e-10 mol - CaCl2(aq): 2.663392327210947e-10 mol - Cu(H3N)3[+2]: 9.302725732875871e-11 mol - NaOH(aq): 7.435326264282584e-11 mol - NiCl[+1]: 7.396468107195347e-11 mol - CuCl[+1]: 6.222287761631077e-11 mol - CuH2CO5[-2]: 6.095976464749441e-11 mol - Sb(OH)4[-1]: 5.630611424817804e-11 mol - Fe(OH)2(aq): 2.966747961514967e-11 mol - CuF[+1]: 2.70497012036813e-11 mol - Zn(OH)3[-1]: 2.281129342342379e-11 mol - ZnCl2(aq): 1.591796093934773e-11 mol - Ni(OH)2(aq): 1.531317063206464e-11 mol - SbH2O2F(aq): 1.2715718205916163e-11 mol - KOH(aq): 1.0632594991817922e-11 mol - Zn(H3N)3[+2]: 9.811422607306147e-12 mol - Mn2(OH)3[+1]: 5.359521434618968e-12 mol - HCl(aq): 3.41484002448876e-12 mol - Sb(OH)2[+1]: 1.0210450185186975e-12 mol - Mn(OH)2(aq): 7.453244946454866e-13 mol - Mn2OH[+3]: 2.665170170688039e-13 mol - SbH4NO2(aq): 1.2125936612466373e-13 mol - Fe(OH)3[-1]: 5.3099721909789144e-14 mol - KHSO4(aq): 3.8012514627314854e-14 mol - Zn(H3N)4[+2]: 3.568086334906767e-14 mol - NH4SO4[-1]: 2.887008909673136e-14 mol - HF2[-1]: 2.182686582016001e-14 mol - CuCl2(aq): 1.6432696208769388e-14 mol - FeCl2(aq): 1.074468537841442e-14 mol - Ni(OH)3[-1]: 6.964287891945796e-15 mol - ZnCl3[-1]: 6.029036110187551e-15 mol - Ni2OH[+3]: 3.1014472494823207e-15 mol - MnCl3[-1]: 8.769747803674712e-16 mol - Zn(OH)4[-2]: 2.409595563083889e-16 mol - CuO2[-2]: 4.852150882959958e-17 mol - ZnCl4[-2]: 4.319410080906165e-17 mol - Mn(OH)3[-1]: 3.143091240510699e-17 mol - HF(aq): 7.64929144173563e-18 mol - H2SO4(aq): 1.6533409380646147e-19 mol - FeCl4[-2]: 2.01269406725791e-20 mol - Fe(OH)4[-2]: 3.289928734971707e-21 mol - O2(aq): 2.1900793488755813e-22 mol - Mn(OH)4[-2]: 1.649116102192594e-23 mol - Ni(H3N)6[+2]: 6.4716392170585884e-24 mol - CuCl4[-2]: 1.99910102475803e-25 mol - ClO[-1]: 7.875481243480394e-30 mol - HClO(aq): 6.49375130869892e-30 mol - Tl[+3]: 1.558047427121946e-32 mol - H2(aq): 5.314039160330255e-36 mol - SbCl4[-1]: 3.1152501925601784e-39 mol + Ca[+2]: 0.005677084751680669 mol + HCO3[-1]: 0.005589152734848402 mol + SO4[-2]: 0.004835307148623228 mol + NH4[+1]: 0.002263824554307557 mol + Na[+1]: 0.0013606601162554543 mol + CaSO4(aq): 0.0011921170443653466 mol + Cl[-1]: 0.0006889391310737765 mol + Mg[+2]: 0.00039874033604741827 mol + CO2(aq): 0.0002864633839028979 mol + CaHCO3[+1]: 0.00021072425835375717 mol + MgSO4(aq): 0.00015997370569668945 mol + CaCO3(aq): 6.012609658908298e-05 mol + NH3(aq): 4.2359011222945417e-05 mol + NaSO4[-1]: 2.3127770117934315e-05 mol + CO3[-2]: 1.516010017458571e-05 mol + MgHCO3[+1]: 1.5160013842137776e-05 mol + NaHCO3(aq): 7.976675409010224e-06 mol + MgCO3(aq): 2.0144253035402814e-06 mol + CaCl[+1]: 4.611584917709962e-07 mol + OH[-1]: 4.334690566371271e-07 mol + MgCl[+1]: 1.246851254373176e-07 mol + NaCl(aq): 1.199239629022434e-07 mol + NaCO3[-1]: 3.893466841831722e-08 mol + H[+1]: 2.945467951165996e-08 mol + HSO4[-1]: 7.879122143268183e-09 mol + CaCl2(aq): 2.720073752028366e-10 mol + NaOH(aq): 7.434872972736415e-11 mol + HCl(aq): 3.4149244889038627e-12 mol + NH4SO4[-1]: 2.886226267252802e-14 mol + H2SO4(aq): 1.652723443992117e-19 mol + O2(aq): 2.1900771574701486e-22 mol + ClO[-1]: 7.876034617652495e-30 mol + HClO(aq): 6.49392341350491e-30 mol + H2(aq): 5.314015046522808e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.530858167854077 +pH: 7.530845698342173 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/flotation.yaml b/src/pyEQL/presets/flotation.yaml index 7a4b47c2..938fc194 100644 --- a/src/pyEQL/presets/flotation.yaml +++ b/src/pyEQL/presets/flotation.yaml @@ -3,164 +3,39 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.026270072675772145 mol - SO4[-2]: 0.009760550146218782 mol - SiHO3[-1]: 0.0063117287447004835 mol - SiO2(aq): 0.005732738914390832 mol - NaSiHO3(aq): 0.005307217203910527 mol - Si2H7O8[-1]: 0.0034467158355567127 mol - Mg[+2]: 0.0015150784720699146 mol - Ca[+2]: 0.0010182725634733294 mol - MgSO4(aq): 0.0007567934788101161 mol - NaSO4[-1]: 0.000619661843566789 mol - K[+1]: 0.0005980567463936362 mol - HCO3[-1]: 0.0005173736091580719 mol - Cl[-1]: 0.0003919724533266316 mol - CO3[-2]: 0.0003241864697761431 mol - NH3(aq): 0.0003229774315811667 mol - CaSO4(aq): 0.00026067853496113195 mol - CaCO3(aq): 0.0001743081920260419 mol - MgCO3(aq): 0.0001263421776042065 mol - SiH3O4[-1]: 0.00011873870692326248 mol - OH[-1]: 9.312402286693646e-05 mol - NH4[+1]: 8.739561251017325e-05 mol - AlO2[-1]: 4.918475524691433e-05 mol - F[-1]: 4.165400999203406e-05 mol - MoO4[-2]: 4.00771315405355e-05 mol - WO4[-2]: 3.519364664925462e-05 mol - CuH2CO5[-2]: 2.212094531627088e-05 mol - CuCO3(aq): 1.8725478568567046e-05 mol - KSO4[-1]: 1.7040897843793703e-05 mol - NaCO3[-1]: 1.3830118051126447e-05 mol - Zn(OH)2(aq): 1.336346806300189e-05 mol - Ni[+2]: 1.3275899128271818e-05 mol - NaHCO3(aq): 1.3207354565851666e-05 mol - CrO4[-2]: 1.2882607626753828e-05 mol - CoHO2[-1]: 1.1368804573696936e-05 mol - Cu(CO3)2[-2]: 1.1081991839740185e-05 mol - FeCO3(aq): 9.865057004944713e-06 mol - Si(HO2)2[-2]: 8.734396834057444e-06 mol - Sb(OH)3(aq): 4.87345046420429e-06 mol - MgHCO3[+1]: 4.7818095751359736e-06 mol - Ni(OH)2(aq): 4.194989145419749e-06 mol - NiSO4(aq): 3.193515883274902e-06 mol - CaHCO3[+1]: 3.0723084236981914e-06 mol - Fe[+2]: 2.3524400131361316e-06 mol - PbCO3(aq): 1.456427875991821e-06 mol - H2PbO2(aq): 1.2313310721605223e-06 mol - NaCl(aq): 1.215189345007144e-06 mol - MgF[+1]: 7.954465741620333e-07 mol - FeSO4(aq): 6.534101086734255e-07 mol - Ni(OH)3[-1]: 4.090400538056536e-07 mol - Zn(OH)3[-1]: 3.992585043197121e-07 mol - Pb(CO3)2[-2]: 3.3796667803533347e-07 mol - FeHCO3[+1]: 3.1433702790931285e-07 mol - NaOH(aq): 2.8511023263238965e-07 mol - MgCl[+1]: 2.406863108640749e-07 mol - Fe(OH)2(aq): 1.8255152078670621e-07 mol - Ni(H3N)2[+2]: 1.7830163118545047e-07 mol - NaAlO2(aq): 1.6745171957853226e-07 mol - CO2(aq): 1.2308616071644746e-07 mol - H3PbO3[-1]: 1.200631778890366e-07 mol - CaF[+1]: 1.0550141331219166e-07 mol - CuH3N[+2]: 1.0005594590579651e-07 mol - Zn[+2]: 9.209844182050919e-08 mol - Cu(H3N)2[+2]: 8.796028613348847e-08 mol - NaF(aq): 7.906309155497757e-08 mol - Fe(OH)3[-1]: 7.005198575862056e-08 mol - ZnCO3(aq): 5.7125935337146463e-08 mol - Sb(OH)4[-1]: 5.4271813250732785e-08 mol - CaCl[+1]: 4.114760404264657e-08 mol - CuO2[-2]: 4.059863520550569e-08 mol - ZnSO4(aq): 3.3915291304673794e-08 mol - Cu[+2]: 2.657981075266451e-08 mol - Cu(H3N)3[+2]: 1.884442525832437e-08 mol - AlHO2(aq): 1.487982815682305e-08 mol - KOH(aq): 1.3387508936286709e-08 mol - CuSO4(aq): 1.067134536803638e-08 mol - KCl(aq): 5.226503714191167e-09 mol - Pb[+2]: 5.199275888850128e-09 mol - ZnH3N[+2]: 3.5697951911826004e-09 mol - ZnHClO(aq): 3.294867257006516e-09 mol - CrHO4[-1]: 2.9682867105387708e-09 mol - FeF[+1]: 1.0984439393006723e-09 mol - Zn(OH)4[-2]: 9.8127319693742e-10 mol - ZnHCO3[+1]: 6.044450625445478e-10 mol - FeCl[+1]: 3.2673825003084666e-10 mol - NiCl[+1]: 2.6946626298850754e-10 mol - Zn(H3N)2[+2]: 1.8595137589452703e-10 mol - H[+1]: 1.4602202482253003e-10 mol - HSO4[-1]: 5.5013302047336715e-11 mol - Ni2OH[+3]: 3.6604125425933784e-11 mol - ZnCl[+1]: 2.9500433111793485e-11 mol - PbCl[+1]: 2.700033339351826e-11 mol - ZnF[+1]: 2.651622049706468e-11 mol - CuCl[+1]: 1.3860995283420915e-11 mol - CaCl2(aq): 1.274343185617452e-11 mol - Zn(H3N)3[+2]: 9.686245945558819e-12 mol - CuF[+1]: 8.58640212086839e-12 mol - CrO4[-3]: 5.888897149957566e-12 mol - SbH4NO2(aq): 4.15961944765756e-12 mol - Al(OH)2[+1]: 1.5636341915694722e-12 mol - Fe(OH)4[-2]: 1.009848469581406e-12 mol - PbF[+1]: 6.735460297953621e-13 mol - O2(aq): 3.9606013902556577e-13 mol - Co(OH)2(aq): 3.267524538693985e-13 mol - Zn(H3N)4[+2]: 2.6860290421809954e-13 mol - SbH2O2F(aq): 2.1525309251142094e-13 mol - HPb2O[+3]: 1.0085978305822406e-13 mol - Co[+2]: 6.67347380765734e-14 mol - PbCl2(aq): 2.705970507963253e-14 mol - Sb(OH)2[+1]: 2.310180167812561e-14 mol - ZnCl2(aq): 9.073726932690942e-15 mol - HCl(aq): 9.017537850154116e-15 mol - HPbO[+1]: 3.328658720236963e-15 mol - CuCl2(aq): 1.9220127610131815e-15 mol - H4Pb3O4[+2]: 1.6057827445371857e-15 mol - KHSO4(aq): 1.5581539124180073e-15 mol - NH4SO4[-1]: 1.5365497197070426e-15 mol - FeCl2(aq): 4.61653267051274e-16 mol - Cr2O7[-2]: 4.4168025563229353e-16 mol - CoSO4(aq): 1.294675214122875e-16 mol - PbF2(aq): 1.155170100591398e-16 mol - HF2[-1]: 6.630556042688475e-17 mol - CoCl[+1]: 1.9101241551001203e-17 mol - Ni(H3N)6[+2]: 9.505570449159039e-18 mol - PbCl3[-1]: 5.273048118881175e-18 mol - AlF2[+1]: 4.444398160834683e-18 mol - ZnCl3[-1]: 1.947055185298603e-18 mol - AlF3(aq): 1.5750401104412137e-18 mol - AlF[+2]: 5.804817116678956e-19 mol - Co(OH)4[-2]: 4.7510501439719025e-20 mol - AlF4[-1]: 1.643471449414782e-20 mol - Cr(HO2)2(aq): 1.4059871190055452e-20 mol - ZnCl4[-2]: 8.576400118574213e-21 mol - AlSO4[+1]: 3.489331670680207e-21 mol - Al[+3]: 3.1781817234622938e-21 mol - PbCl4[-2]: 1.9477722408934516e-21 mol - CrClO3[-1]: 1.3986286078034824e-21 mol - Al(SO4)2[-1]: 9.674326716523082e-22 mol - FeCl4[-2]: 3.0121895849131187e-22 mol - HF(aq): 1.0830918434457887e-22 mol - H2SO4(aq): 5.378913723581895e-24 mol - ClO[-1]: 1.9020332898331664e-25 mol - Cr(OH)4[-1]: 1.887528586919881e-25 mol - Cr(OH)3(aq): 4.9187929555331164e-26 mol - CuCl4[-2]: 8.144501507069952e-27 mol - Cr(OH)2[+1]: 1.5025032973252567e-27 mol - HClO(aq): 7.310080683098789e-28 mol - Co2OH[+3]: 2.9248666290854895e-28 mol - AlOH[+2]: 1.4978627150473628e-29 mol - Al3(OH)4[+5]: 2.234925542970164e-36 mol - Cr[+3]: 3.981551165179592e-37 mol - Co[+3]: 5.730636748910239e-38 mol - ClO2[-1]: 1.1903077425577379e-39 mol - ClO3[-1]: 5.3310352012439575e-40 mol - H2(aq): 1.2396760810787187e-40 mol + Na[+1]: 0.02624615631416127 mol + SO4[-2]: 0.009714908874504715 mol + SiHO3[-1]: 0.006310832105398951 mol + SiO2(aq): 0.0057404669224578155 mol + NaSiHO3(aq): 0.005319886174492747 mol + Si2H7O8[-1]: 0.003444209003229775 mol + Mg[+2]: 0.0015072865981518731 mol + Ca[+2]: 0.0010083043877469836 mol + MgSO4(aq): 0.0007569248016459323 mol + NaSO4[-1]: 0.0006200292528425188 mol + HCO3[-1]: 0.0005513938131578921 mol + CO3[-2]: 0.00034395592982811664 mol + CaSO4(aq): 0.00025974068365635484 mol + CaCO3(aq): 0.00018517843961572222 mol + MgCO3(aq): 0.0001347291676663189 mol + SiH3O4[-1]: 0.00011638122795085936 mol + OH[-1]: 9.297679963695787e-05 mol + NaCO3[-1]: 1.4754388900450214e-05 mol + NaHCO3(aq): 1.4111417208756382e-05 mol + Si(HO2)2[-2]: 8.691316597563167e-06 mol + MgHCO3[+1]: 5.0915040134463435e-06 mol + CaHCO3[+1]: 3.2589521049753897e-06 mol + NaOH(aq): 2.8540608416398144e-07 mol + CO2(aq): 1.3140605318428945e-07 mol + H[+1]: 1.4589125496940234e-10 mol + HSO4[-1]: 5.499046802524709e-11 mol + O2(aq): 3.9617613354252947e-13 mol + H2SO4(aq): 5.384851569882497e-24 mol + H2(aq): 1.2399666231965438e-40 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 9.835581633684885 +pH: 9.835970739856775 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/gasification.yaml b/src/pyEQL/presets/gasification.yaml index 7fc8fc93..35350240 100644 --- a/src/pyEQL/presets/gasification.yaml +++ b/src/pyEQL/presets/gasification.yaml @@ -3,46 +3,32 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.05695617179838014 mol - SO4[-2]: 0.03017193590778642 mol - NH4[+1]: 0.027573083549847922 mol - Cl[-1]: 0.020192019162342444 mol - NH3(aq): 0.0074061027042828555 mol - NaSO4[-1]: 0.0038133534862859904 mol - B(OH)3(aq): 0.0003846635114439801 mol - BO2[-1]: 0.0001701162490540648 mol - NaCl(aq): 0.00011651957521288152 mol - CO(aq): 5.3810142443134234e-05 mol - NaB(OH)4(aq): 1.1260843696901595e-05 mol - OH[-1]: 7.971124090412213e-06 mol - SeO4[-2]: 7.91537874265323e-06 mol - Fe[+2]: 6.934386609549534e-06 mol - FeSO4(aq): 4.323029959225247e-06 mol - NaOH(aq): 4.569823830207327e-08 mol - FeCl[+1]: 3.8805571470013145e-08 mol - Fe(OH)2(aq): 2.6781735668164213e-09 mol - HSO4[-1]: 2.1091397402716094e-09 mol - H[+1]: 1.9079690446601977e-09 mol - Fe(OH)3[-1]: 8.749641098136309e-11 mol - SeO3[-2]: 2.069974029692757e-11 mol - HCl(aq): 5.386767670478873e-12 mol - FeCl2(aq): 2.4238500543465123e-12 mol - NH4SO4[-1]: 1.3508334706751021e-12 mol - HSeO4[-1]: 4.658554184397301e-13 mol - HSeO3[-1]: 2.943841515404589e-13 mol - FeCl4[-2]: 4.818096842094112e-15 mol - Fe(OH)4[-2]: 1.2611777181393765e-16 mol - B2H5O6[-1]: 2.5210785992930927e-17 mol - O2(aq): 1.5469768896244233e-17 mol - H2SeO3(aq): 1.3594159131748199e-19 mol - H2SO4(aq): 2.418731610046542e-21 mol - ClO[-1]: 6.103443226677529e-26 mol - HClO(aq): 2.7512776890244084e-27 mol - H2(aq): 1.9332452075384914e-38 mol + Na[+1]: 0.05695672588470538 mol + SO4[-2]: 0.03015234149462882 mol + NH4[+1]: 0.02753015353731408 mol + Cl[-1]: 0.020192038163333367 mol + NH3(aq): 0.007395222574376156 mol + NaSO4[-1]: 0.003812079835936366 mol + B(OH)3(aq): 0.00038467084240574584 mol + BO2[-1]: 0.00017010767348125686 mol + NaCl(aq): 0.00011653938465996468 mol + NaB(OH)4(aq): 1.1262088307950394e-05 mol + OH[-1]: 7.970561181640454e-06 mol + NaOH(aq): 4.570241812344529e-08 mol + HSO4[-1]: 2.108247762439199e-09 mol + H[+1]: 1.9079103574317806e-09 mol + HCl(aq): 5.387204276068828e-12 mol + NH4SO4[-1]: 1.3482785505317781e-12 mol + B2H5O6[-1]: 2.521005895369727e-17 mol + O2(aq): 1.5470179642169147e-17 mol + H2SO4(aq): 2.4178705848802665e-21 mol + ClO[-1]: 6.103544594020827e-26 mol + HClO(aq): 2.751507603067096e-27 mol + H2(aq): 1.9332868153285241e-38 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 8.719428675670875 +pH: 8.719442034342245 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/geothermal.yaml b/src/pyEQL/presets/geothermal.yaml index 5b29d63a..5eba39c0 100644 --- a/src/pyEQL/presets/geothermal.yaml +++ b/src/pyEQL/presets/geothermal.yaml @@ -3,117 +3,41 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.02464692470049363 mol - Cl[-1]: 0.02404421190435414 mol - SiO2(aq): 0.0015827890194007445 mol - K[+1]: 0.001578449446554748 mol - HCO3[-1]: 0.0011450971034334758 mol - SO4[-2]: 0.000965658682425557 mol - Li[+1]: 0.0003588894925243236 mol - Ca[+2]: 0.0002608043714397487 mol - B(OH)3(aq): 0.00018551836420924249 mol - F[-1]: 0.00013390929761511325 mol - CO2(aq): 0.00013237870401301962 mol - NH4[+1]: 0.0001000726467377198 mol - NaSO4[-1]: 8.224862874122594e-05 mol - Mg[+2]: 7.676906693091653e-05 mol - NaCl(aq): 7.510295230084082e-05 mol - NaHCO3(aq): 2.935853870495505e-05 mol - Br[-1]: 1.625563370564792e-05 mol - AlO2[-1]: 1.5876417140450943e-05 mol - CaSO4(aq): 1.0598885534651835e-05 mol - S[-0.4]: 8.693463285436267e-06 mol - Rb[+1]: 7.116762595057142e-06 mol - KSO4[-1]: 6.384982211888204e-06 mol - MgSO4(aq): 5.973398181100837e-06 mol - Sr[+2]: 4.942876300921405e-06 mol - AsO3F[-2]: 4.67971545235574e-06 mol - Cs[+1]: 3.7138150748046595e-06 mol - SiHO3[-1]: 3.602151852605552e-06 mol - NaSiHO3(aq): 3.042013287204146e-06 mol - AlHO2(aq): 2.32389733828652e-06 mol - BO2[-1]: 1.985785157431642e-06 mol - CaHCO3[+1]: 1.955106214303242e-06 mol - CO3[-2]: 1.3883257110997503e-06 mol - Al13(H6O7)4[+7]: 1.2747047429479142e-06 mol - LiSO4[-1]: 1.0820901626355926e-06 mol - AlF3(aq): 9.306832484461371e-07 mol - KCl(aq): 9.118378746309332e-07 mol - MgCl[+1]: 8.266859320746027e-07 mol - NH3(aq): 8.228842552518959e-07 mol - AlF2[+1]: 7.620132834189936e-07 mol - CaCl[+1]: 7.280220865988349e-07 mol - MgHCO3[+1]: 5.907272099438257e-07 mol - SrSO4(aq): 2.6729805721228664e-07 mol - NaF(aq): 2.557531371545581e-07 mol - CaCO3(aq): 2.453128957716279e-07 mol - LiCl(aq): 2.0694550582768114e-07 mol - OH[-1]: 1.9213294775425005e-07 mol - MgF[+1]: 1.4299942573581554e-07 mol - AsHO3F[-1]: 1.253073981973303e-07 mol - Al(OH)2[+1]: 1.1042239054854684e-07 mol - CaF[+1]: 9.769951354451338e-08 mol - NaB(OH)4(aq): 7.03434347750738e-08 mol - H[+1]: 6.688481409928378e-08 mol - NaCO3[-1]: 6.354003488607533e-08 mol - NaAlO2(aq): 5.428653871348986e-08 mol - CsCl(aq): 4.823391332552637e-08 mol - SrCl[+1]: 3.7666456642866985e-08 mol - MgCO3(aq): 3.451756033830428e-08 mol - AlF4[-1]: 3.12780065483063e-08 mol - AlF[+2]: 2.7035406376092744e-08 mol - CaB(OH)4[+1]: 2.0145543214556444e-08 mol - CaCl2(aq): 1.48461204339874e-08 mol - RbCl(aq): 1.3921425155412044e-08 mol - NaBr(aq): 1.3511097008975888e-08 mol - MgB(OH)4[+1]: 7.3897835478507225e-09 mol - RbF(aq): 6.501612589808745e-09 mol - HSO4[-1]: 3.517694396945545e-09 mol - SrCO3(aq): 1.5807696126473318e-09 mol - NaOH(aq): 5.918970611532793e-10 mol - SrF[+1]: 5.1864071161449e-10 mol - KBr(aq): 3.4948929279227233e-10 mol - HCl(aq): 2.684834457122093e-10 mol - LiOH(aq): 1.2041692356993855e-10 mol - Si2H7O8[-1]: 7.961535271002737e-11 mol - KOH(aq): 7.845605384251948e-11 mol - S[-0.5]: 5.1448188435816955e-11 mol - Al[+3]: 4.148070591301643e-11 mol - CsBr(aq): 2.39204831273179e-11 mol - Si(HO2)2[-2]: 9.579492401078776e-12 mol - AlSO4[+1]: 7.621701671748259e-12 mol - RbBr(aq): 5.215680927883062e-12 mol - BH2(OF)2[-1]: 6.906745031588942e-13 mol - HF2[-1]: 3.327976365655476e-13 mol - Al(SO4)2[-1]: 2.9882565041465413e-13 mol - KHSO4(aq): 2.8247148266916047e-13 mol - AlOH[+2]: 1.0709908510443548e-14 mol - HF(aq): 2.630223203876976e-16 mol - NH4SO4[-1]: 2.503246327551091e-16 mol - S[-0.66666667]: 1.8487833126972785e-16 mol - Al3(OH)4[+5]: 9.166555323442937e-17 mol - BOHF3[-1]: 1.978309179760896e-17 mol - SiH3O4[-1]: 8.180272293436555e-18 mol - H2SO4(aq): 1.6641099158251598e-19 mol - B2H5O6[-1]: 1.421531995385101e-19 mol - S[-1]: 3.937197214524146e-22 mol - HS[-1]: 2.328394127234034e-22 mol - H2S(aq): 1.1888716630690249e-22 mol - BF4[-1]: 8.805177760637182e-24 mol - O2(aq): 8.313512221125897e-24 mol - HBrO(aq): 6.816882925488804e-27 mol - S[-2]: 7.4124820757614355e-28 mol - BrO[-1]: 5.552451100812184e-28 mol - HClO(aq): 9.949507209252882e-29 mol - ClO[-1]: 5.35057527246654e-29 mol - SiF6[-2]: 1.9480017132725143e-29 mol - Br(aq): 9.178409935111325e-31 mol - Br[-0.33333333]: 3.9046417509826155e-34 mol - H2(aq): 2.724155551423873e-35 mol + Na[+1]: 0.024609945845847574 mol + Cl[-1]: 0.02132157644295803 mol + HCO3[-1]: 0.0028029392645958335 mol + SiO2(aq): 0.0015827953057762601 mol + K[+1]: 0.0015783466612881943 mol + SO4[-2]: 0.0009809636411221663 mol + CO2(aq): 0.0003253056724604364 mol + NaSO4[-1]: 8.466579144879351e-05 mol + NaHCO3(aq): 7.226996599910651e-05 mol + NaCl(aq): 6.704836664329198e-05 mol + KSO4[-1]: 6.584445069462956e-06 mol + SiHO3[-1]: 3.589441192932622e-06 mol + CO3[-2]: 3.3627520776219245e-06 mol + NaSiHO3(aq): 3.0484422783460466e-06 mol + KCl(aq): 8.155094561749376e-07 mol + OH[-1]: 1.914209477123046e-07 mol + NaCO3[-1]: 1.5585430472462216e-07 mol + H[+1]: 6.672918626515582e-08 mol + HSO4[-1]: 3.6135779836186157e-09 mol + NaOH(aq): 5.931456206519521e-10 mol + HCl(aq): 2.391931422285775e-10 mol + KOH(aq): 7.876291587961194e-11 mol + Si2H7O8[-1]: 7.847347762902906e-11 mol + Si(HO2)2[-2]: 9.440009298206411e-12 mol + KHSO4(aq): 2.923385973413522e-13 mol + SiH3O4[-1]: 7.710696020464907e-18 mol + H2SO4(aq): 1.7155895612049726e-19 mol + O2(aq): 8.317256700681781e-24 mol + HClO(aq): 8.864371421651827e-29 mol + ClO[-1]: 4.7500129093223e-29 mol + H2(aq): 2.7251922368704546e-35 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.174672475678025 +pH: 7.17568417115863 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/leachate.yaml b/src/pyEQL/presets/leachate.yaml index 6dc56954..89fa1753 100644 --- a/src/pyEQL/presets/leachate.yaml +++ b/src/pyEQL/presets/leachate.yaml @@ -3,82 +3,30 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - HSO4[-1]: 0.08738388082145138 mol - SO4[-2]: 0.07999350433374038 mol - MgSO4(aq): 0.061675325128568645 mol - Al(SO4)2[-1]: 0.0505897384488831 mol - H[+1]: 0.04955624205661389 mol - Mg[+2]: 0.047849464009484505 mol - AlSO4[+1]: 0.043988327417985605 mol - Al[+3]: 0.021424446281767366 mol - Fe[+2]: 0.018922323255870413 mol - FeSO4(aq): 0.011519076991699096 mol - Zn[+2]: 0.0012351986144415192 mol - ZnSO4(aq): 0.0009969101030741804 mol - Cu[+2]: 0.0009333555972239249 mol - CuSO4(aq): 0.0008212783225535772 mol - CO(aq): 0.000522727098019018 mol - NH4[+1]: 0.0005227270315988526 mol - Co[+2]: 0.0005068956901039453 mol - Ni[+2]: 0.0003346833556904484 mol - AsH3O4(aq): 0.00019820049223572133 mol - NiSO4(aq): 0.00017644736769570533 mol - AsHO2(aq): 9.899484039472483e-05 mol - As(OH)3(aq): 8.58506698770302e-05 mol - As(HO2)2[-1]: 4.1577228939201694e-05 mol - Cd[+2]: 2.4692411670558316e-05 mol - Pb[+2]: 2.415540174693896e-05 mol - H2SO4(aq): 2.2312131750058504e-06 mol - CoSO4(aq): 2.155278539286789e-06 mol - CdSO4(aq): 8.27437260614021e-08 mol - AlOH[+2]: 1.6862409564902734e-08 mol - AsHO4[-2]: 6.382204222535485e-10 mol - CuH3N[+2]: 6.084929950079647e-11 mol - Al(OH)2[+1]: 4.6846404814062546e-11 mol - NH3(aq): 4.663735966509651e-12 mol - AsH2O3[-1]: 1.9399652317879236e-12 mol - AsO2[-1]: 1.8698617240415518e-12 mol - ZnH3N[+2]: 8.291731731123811e-13 mol - OH[-1]: 3.6206550255933207e-13 mol - Al3(OH)4[+5]: 2.3325246371642993e-13 mol - CdH3N[+2]: 4.271385312397047e-14 mol - NH4SO4[-1]: 3.524293033901741e-14 mol - HPb2O[+3]: 7.603133085928734e-15 mol - AlHO2(aq): 1.1641847243320348e-15 mol - Ni2OH[+3]: 1.1687279663087154e-16 mol - Co2OH[+3]: 8.477785108645323e-17 mol - Cd2OH[+3]: 9.706570499418909e-18 mol - Zn(OH)2(aq): 9.335241071870948e-19 mol - Cu(H3N)2[+2]: 7.724334865359214e-19 mol - AsO4[-3]: 3.609731938631092e-19 mol - H2PbO2(aq): 2.4843480238751338e-20 mol - AlO2[-1]: 1.4735728902581683e-20 mol - Co(OH)2(aq): 1.2927285501603555e-20 mol - Fe(OH)2(aq): 7.648269790520375e-21 mol - AsHO3[-2]: 1.752698734646185e-21 mol - CoHO2[-1]: 1.7223460425673834e-21 mol - Ni(H3N)2[+2]: 1.1240993456049427e-21 mol - Zn(H3N)2[+2]: 6.236818665810102e-22 mol - Ni(OH)2(aq): 5.50836685681825e-22 mol - Cd(H3N)2[+2]: 4.6038397360156133e-23 mol - Cd(OH)2(aq): 1.5604470803406935e-23 mol - H2(aq): 1.1132865432939173e-23 mol - Cu(H3N)3[+2]: 2.389566573940652e-27 mol - Co[+3]: 1.318217078604173e-27 mol - Zn(OH)3[-1]: 1.0604101115874218e-28 mol - Fe(OH)3[-1]: 1.1158646559087167e-29 mol - H3PbO3[-1]: 9.21002390301705e-30 mol - Zn(H3N)3[+2]: 4.691168061333914e-31 mol - Ni(OH)3[-1]: 2.0420726053812204e-31 mol - HPbO[+1]: 1.0290273447113476e-34 mol - Cd(OH)3[-1]: 6.490787149789825e-35 mol - CuO2[-2]: 1.8220667405598123e-37 mol - Zn(OH)4[-2]: 1.658152398839557e-39 mol - Zn(H3N)4[+2]: 1.878442832333159e-40 mol + HSO4[-1]: 0.08613622967639416 mol + SO4[-2]: 0.07841806345055419 mol + MgSO4(aq): 0.061384407178653455 mol + Al(SO4)2[-1]: 0.05012776664703689 mol + H[+1]: 0.049560071533417245 mol + Mg[+2]: 0.048140381959396836 mol + AlSO4[+1]: 0.04417172527362224 mol + Al[+3]: 0.021702984432194868 mol + Fe[+2]: 0.018989287394129226 mol + FeSO4(aq): 0.01145211285306146 mol + H2SO4(aq): 2.2016590968192845e-06 mol + AlOH[+2]: 1.715405445904884e-08 mol + Al(OH)2[+1]: 4.768850428269505e-11 mol + OH[-1]: 3.6165657218908143e-13 mol + Al3(OH)4[+5]: 2.397076157702219e-13 mol + AlHO2(aq): 1.1863526627861178e-15 mol + AlO2[-1]: 1.500061474660811e-20 mol + Fe(OH)2(aq): 7.708354124419789e-21 mol + H2(aq): 1.1153748993729539e-23 mol + Fe(OH)3[-1]: 1.1236350214797062e-29 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 1.3049016344177498 +pH: 1.3048680754487998 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/mine_drainage.yaml b/src/pyEQL/presets/mine_drainage.yaml index 59755a3d..e0ad4f26 100644 --- a/src/pyEQL/presets/mine_drainage.yaml +++ b/src/pyEQL/presets/mine_drainage.yaml @@ -3,103 +3,39 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 0.007362096252814813 mol - Ca[+2]: 0.004229531780197729 mol - Mg[+2]: 0.002583635645708291 mol - MgSO4(aq): 0.0015180216876219 mol - CaSO4(aq): 0.0012970031096409796 mol - Na[+1]: 0.0010160250368081785 mol - SiO2(aq): 0.00029625002320278026 mol - CO2(aq): 0.0002901614078286525 mol - Cl[-1]: 0.0002808348123267249 mol - H[+1]: 0.00011368683948273376 mol - K[+1]: 0.00011278607978674798 mol - Mn[+2]: 5.125094641262511e-05 mol - HSO4[-1]: 4.535196618336686e-05 mol - Fe[+2]: 2.786866943251989e-05 mol - MnSO4(aq): 2.6546307300522834e-05 mol - NaSO4[-1]: 2.5704979797566922e-05 mol - NH4[+1]: 1.4413577604222465e-05 mol - AlF[+2]: 9.97394896456057e-06 mol - FeSO4(aq): 9.272375714414896e-06 mol - Sr[+2]: 4.134026500501384e-06 mol - KSO4[-1]: 3.4583648281845093e-06 mol - AlSO4[+1]: 3.41737860449919e-06 mol - Al[+3]: 2.4705614367328482e-06 mol - AlF2[+1]: 1.739630438117007e-06 mol - SrSO4(aq): 1.6861934389589285e-06 mol - HCO3[-1]: 1.4811106248959812e-06 mol - Al(SO4)2[-1]: 1.0157947245454513e-06 mol - F[-1]: 8.331653242533586e-07 mol - MgCl[+1]: 3.2384998909920894e-07 mol - CaCl[+1]: 1.3733214366711774e-07 mol - CaHCO3[+1]: 4.081778405332015e-08 mol - NaCl(aq): 3.608363415612765e-08 mol - MgF[+1]: 2.982188399057818e-08 mol - MgHCO3[+1]: 2.561189653664497e-08 mol - MnCl[+1]: 1.6717668628387133e-08 mol - AlF3(aq): 1.3182730876786116e-08 mol - FeHCO3[+1]: 1.1911037190879897e-08 mol - CaF[+1]: 9.811095178901564e-09 mol - HCl(aq): 5.3213299311600106e-09 mol - FeCl[+1]: 3.110262555113976e-09 mol - Al(OH)2[+1]: 2.2671862238878726e-09 mol - NaHCO3(aq): 1.561130181677398e-09 mol - KCl(aq): 7.592650376002136e-10 mol - MnF[+1]: 6.294948621006136e-10 mol - SiHO3[-1]: 3.977923063385437e-10 mol - SrCl[+1]: 3.6627998589009373e-10 mol - MnHCO3[+1]: 3.1778634799253085e-10 mol - FeF[+1]: 2.9134430575717063e-10 mol - KHSO4(aq): 2.59474473603326e-10 mol - OH[-1]: 1.1336789871029473e-10 mol - NH3(aq): 6.968025024475531e-11 mol - NaF(aq): 6.54141457916493e-11 mol - CaCl2(aq): 3.264015505801813e-11 mol - AlHO2(aq): 2.8057947839283226e-11 mol - NaSiHO3(aq): 1.3810677136696044e-11 mol - AlOH[+2]: 1.3229292245109512e-11 mol - H2SO4(aq): 3.638554945438173e-12 mol - CaCO3(aq): 3.011676794671644e-12 mol - AlF4[-1]: 2.7563461497631835e-12 mol - SrF[+1]: 2.684865099330741e-12 mol - CO3[-2]: 1.0616379851554534e-12 mol - MgCO3(aq): 8.800427546190472e-13 mol - MnCO3(aq): 5.512457383762003e-13 mol - FeCO3(aq): 4.861380219753509e-13 mol - AlO2[-1]: 1.1302709097716288e-13 mol - HF(aq): 2.9281467557255234e-14 mol - HF2[-1]: 2.1845981016313442e-14 mol - NaOH(aq): 1.435703255502503e-14 mol - FeCl2(aq): 3.372493735549639e-15 mol - KOH(aq): 3.2981277611201488e-15 mol - Al3(OH)4[+5]: 2.3447263021374486e-15 mol - NaCO3[-1]: 1.9922471668810665e-15 mol - SrCO3(aq): 1.0004314590788867e-15 mol - Mn2OH[+3]: 8.980068009745096e-16 mol - NH4SO4[-1]: 2.732829579594132e-16 mol - MnCl3[-1]: 2.0621669976306662e-16 mol - NaAlO2(aq): 1.588845633480474e-17 mol - Fe(OH)2(aq): 3.8352335767825606e-18 mol - Si(HO2)2[-2]: 6.259705642000332e-19 mol - Mn(OH)2(aq): 1.771648146898565e-19 mol - Si2H7O8[-1]: 3.42390584704548e-20 mol - Mn2(OH)3[+1]: 1.1710408137867868e-21 mol - FeCl4[-2]: 1.0611363148538318e-21 mol - Fe(OH)3[-1]: 1.7948933043810966e-24 mol - Mn(OH)3[-1]: 1.953548928028555e-27 mol - H2(aq): 7.855380815613365e-29 mol - SiF6[-2]: 1.751982632827298e-30 mol - SiH3O4[-1]: 1.2407643374778074e-33 mol - HClO(aq): 6.841828104796295e-34 mol - Fe(OH)4[-2]: 2.942302610969015e-35 mol - O2(aq): 1.0005889639315941e-36 mol - Mn(OH)4[-2]: 2.7118957631643774e-37 mol - ClO[-1]: 2.169512465413466e-37 mol + SO4[-2]: 0.007334401665690646 mol + Ca[+2]: 0.004225454428277205 mol + Mg[+2]: 0.0025803512982141372 mol + MgSO4(aq): 0.0015216596908253512 mol + CaSO4(aq): 0.0013012275750627306 mol + Na[+1]: 0.00101604606039566 mol + SiO2(aq): 0.00029625002360349613 mol + CO2(aq): 0.0002901752023533739 mol + H[+1]: 0.00011360921174133973 mol + HSO4[-1]: 4.532983902173542e-05 mol + NaSO4[-1]: 2.572010368376436e-05 mol + HCO3[-1]: 1.479461968358927e-06 mol + CaHCO3[+1]: 4.088194134255806e-08 mol + MgHCO3[+1]: 2.5630149827479625e-08 mol + NaHCO3(aq): 1.562720196179691e-09 mol + SiHO3[-1]: 3.9737658261740335e-10 mol + OH[-1]: 1.1324349815956285e-10 mol + NaSiHO3(aq): 1.382568508728149e-11 mol + H2SO4(aq): 3.6406204086790594e-12 mol + CaCO3(aq): 3.0195960939180523e-12 mol + CO3[-2]: 1.0571664989581608e-12 mol + MgCO3(aq): 8.816000033166585e-13 mol + NaOH(aq): 1.4372634206161782e-14 mol + NaCO3[-1]: 1.992172393131161e-15 mol + Si(HO2)2[-2]: 6.232609702491038e-19 mol + Si2H7O8[-1]: 3.409287382342439e-20 mol + H2(aq): 7.856289392974342e-29 mol + SiH3O4[-1]: 1.2192546795433268e-33 mol + O2(aq): 1.0007244928047427e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 3.944289806823555 +pH: 3.944586453429242 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/mine_tailings.yaml b/src/pyEQL/presets/mine_tailings.yaml index 1b2fbef5..fe13ffc9 100644 --- a/src/pyEQL/presets/mine_tailings.yaml +++ b/src/pyEQL/presets/mine_tailings.yaml @@ -3,101 +3,44 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 0.0185441783892053 mol - Na[+1]: 0.016077679902126468 mol - Ca[+2]: 0.015904433211443303 mol - HCO3[-1]: 0.009756492985978124 mol - Cl[-1]: 0.006797942096527001 mol - CaSO4(aq): 0.006486808177143898 mol - Mg[+2]: 0.0022015324050014304 mol - MgSO4(aq): 0.0018124066625077482 mol - NH4[+1]: 0.0008111512228752636 mol - CaHCO3[+1]: 0.0007615094615591894 mol - K[+1]: 0.000736302439927151 mol - NaSO4[-1]: 0.0007182956654207875 mol - CO2(aq): 0.0003969060387428534 mol - F[-1]: 0.0002703972105194036 mol - CaCO3(aq): 0.00022542122397686191 mol - NaHCO3(aq): 0.00013746181140297735 mol - MgHCO3[+1]: 0.00011406574840540595 mol - AlO2[-1]: 5.2193014272271244e-05 mol - KSO4[-1]: 3.940935738380857e-05 mol - CO3[-2]: 3.9216745287680385e-05 mol - FeHCO3[+1]: 1.913687236128334e-05 mol - B(OH)3(aq): 1.8975961792313537e-05 mol - MgCO3(aq): 1.5724536327957686e-05 mol - NH3(aq): 1.544743069635583e-05 mol - NaCl(aq): 1.1540666878332009e-05 mol - Mn[+2]: 9.55896905099376e-06 mol - CaCl[+1]: 9.306272628153843e-06 mol - Fe[+2]: 9.02480107364486e-06 mol - CaF[+1]: 8.968154350888708e-06 mol - MnSO4(aq): 6.585328096433358e-06 mol - MgF[+1]: 6.507411903580767e-06 mol - MgCl[+1]: 5.238839510656326e-06 mol - FeSO4(aq): 3.993710301702836e-06 mol - FeCO3(aq): 3.1335853634732508e-06 mol - AlHO2(aq): 2.728012107036141e-06 mol - MnCO3(aq): 2.0465150728645045e-06 mol - NaCO3[-1]: 8.331546056247806e-07 mol - BO2[-1]: 5.690841370651428e-07 mol - OH[-1]: 5.408413551089632e-07 mol - Al13(H6O7)4[+7]: 5.038771588891974e-07 mol - AlF3(aq): 4.0309251311882454e-07 mol - MnHCO3[+1]: 2.9406570457305857e-07 mol - NaF(aq): 2.8221124999670697e-07 mol - CaB(OH)4[+1]: 2.6368359904905053e-07 mol - AlF2[+1]: 1.9510539434495358e-07 mol - KCl(aq): 9.902768011349827e-08 mol - NaAlO2(aq): 9.807272372409535e-08 mol - MnCl[+1]: 5.619045466598652e-08 mol - Al(OH)2[+1]: 5.494358877293912e-08 mol - MgB(OH)4[+1]: 4.795116733313218e-08 mol - CaCl2(aq): 4.470548780931949e-08 mol - MnF[+1]: 2.85404644923656e-08 mol - H[+1]: 2.733054175588837e-08 mol - AlF4[-1]: 2.720188792662527e-08 mol - FeF[+1]: 2.293441249019939e-08 mol - HSO4[-1]: 1.9962087582649802e-08 mol - FeCl[+1]: 1.815081470846949e-08 mol - NaB(OH)4(aq): 1.1068031479258251e-08 mol - AlF[+2]: 4.84441984381232e-09 mol - NaOH(aq): 9.104919447059471e-10 mol - KOH(aq): 8.529458618160867e-11 mol - HCl(aq): 2.6808016294816167e-11 mol - Fe(OH)2(aq): 1.778596855108599e-11 mol - AlSO4[+1]: 7.691707518886065e-12 mol - Al[+3]: 4.6817435897879265e-12 mol - Al(SO4)2[-1]: 4.037439392189651e-12 mol - Mn2(OH)3[+1]: 2.0846018412445114e-12 mol - KHSO4(aq): 6.225636332074309e-13 mol - HF2[-1]: 4.791417361318632e-13 mol - Mn(OH)2(aq): 4.7320675734379e-13 mol - FeCl2(aq): 3.9779129591530485e-13 mol - MnCl3[-1]: 3.3519663493105465e-13 mol - Mn2OH[+3]: 1.585901881144923e-13 mol - BH2(OF)2[-1]: 1.0175854518921651e-13 mol - Fe(OH)3[-1]: 3.949108429854564e-14 mol - NH4SO4[-1]: 2.666667942571466e-14 mol - AlOH[+2]: 1.162746868089683e-15 mol - HF(aq): 1.3522153152517004e-16 mol - FeCl4[-2]: 8.633575360782535e-17 mol - Mn(OH)3[-1]: 2.4755544085996766e-17 mol - Al3(OH)4[+5]: 8.264698851911263e-18 mol - BOHF3[-1]: 2.090812366608799e-18 mol - H2SO4(aq): 3.372091379734721e-19 mol - B2H5O6[-1]: 4.16505695084604e-21 mol - Fe(OH)4[-2]: 3.700581704859145e-21 mol - O2(aq): 3.571435461584055e-22 mol - Mn(OH)4[-2]: 1.9644610169019334e-23 mol - BF4[-1]: 6.675479253331685e-25 mol - ClO[-1]: 9.88055548790359e-29 mol - HClO(aq): 6.560726465686201e-29 mol - H2(aq): 4.0614749677314714e-36 mol + SO4[-2]: 0.019006213863575 mol + Na[+1]: 0.016058325974578812 mol + Ca[+2]: 0.014372928428347961 mol + HCO3[-1]: 0.009859240917712892 mol + Cl[-1]: 0.006799058993894804 mol + CaSO4(aq): 0.006026301232326389 mol + NH4[+1]: 0.005503856800676499 mol + Mg[+2]: 0.0021778535133718073 mol + MgSO4(aq): 0.0018425962898745638 mol + NaSO4[-1]: 0.0007365653963151997 mol + CaHCO3[+1]: 0.0006963310700911892 mol + CO2(aq): 0.00040130079922289674 mol + CaCO3(aq): 0.00020620872497400817 mol + NaHCO3(aq): 0.0001388527049054059 mol + MgHCO3[+1]: 0.00011414331609359827 mol + NH3(aq): 0.00010486761408293451 mol + CO3[-2]: 3.9582505839734975e-05 mol + MgCO3(aq): 1.5741453934100683e-05 mol + NaCl(aq): 1.1538649682230165e-05 mol + CaCl[+1]: 8.423024077397615e-06 mol + MgCl[+1]: 5.188981550050086e-06 mol + NaCO3[-1]: 8.412520158426381e-07 mol + OH[-1]: 5.405904452579445e-07 mol + CaCl2(aq): 4.0504024710393177e-08 mol + H[+1]: 2.732517889731336e-08 mol + HSO4[-1]: 2.0486286727688487e-08 mol + NaOH(aq): 9.09727624930722e-10 mol + HCl(aq): 2.682489221535558e-11 mol + NH4SO4[-1]: 1.8578530592171777e-13 mol + H2SO4(aq): 3.4620105620267154e-19 mol + O2(aq): 3.571553131764628e-22 mol + ClO[-1]: 9.882513212696984e-29 mol + HClO(aq): 6.564622195744875e-29 mol + H2(aq): 4.061898734814498e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.5633517594796436 +pH: 7.563436986053038 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/plating.yaml b/src/pyEQL/presets/plating.yaml index 9ae19298..d100a794 100644 --- a/src/pyEQL/presets/plating.yaml +++ b/src/pyEQL/presets/plating.yaml @@ -3,141 +3,57 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.0218323294254266 mol - SO4[-2]: 0.014096465840898936 mol - S[-0.4]: 0.001378447582889269 mol - Ni[+2]: 0.0011266794003040501 mol - Zn[+2]: 0.0009315587139471495 mol - NaSO4[-1]: 0.0008292993254313197 mol - H[+1]: 0.000732611276281407 mol - ZnSO4(aq): 0.0005488702054886233 mol - Cr[+3]: 0.00046379646422292387 mol - HSO4[-1]: 0.00044460648158536393 mol - NiSO4(aq): 0.00043363232118081164 mol - F[-1]: 0.00039791291927484027 mol - K[+1]: 0.00034236562600368397 mol - Ca[+2]: 0.00022995306151546755 mol - Mg[+2]: 0.00015704868536029872 mol - CO(aq): 0.00015374326412324063 mol - NH4[+1]: 0.00015374298555989244 mol - MgSO4(aq): 0.00012564839568914276 mol - Cu[+2]: 0.00011380596356480078 mol - CaSO4(aq): 9.418821795080497e-05 mol - CuSO4(aq): 7.310523308832151e-05 mol - Cd[+2]: 6.565005279013573e-05 mol - AlF3(aq): 5.7437083725382685e-05 mol - Pb[+2]: 3.060850003687385e-05 mol - Sn(OH)4(aq): 2.808839975167654e-05 mol - Ag[+1]: 1.8537821618702963e-05 mol - AlF2[+1]: 1.7028685971086405e-05 mol - Pt[+2]: 1.6836337167579093e-05 mol - KSO4[-1]: 1.5699026818242512e-05 mol - Cr3(OH)4[+5]: 5.966458596813771e-06 mol - AlF4[-1]: 5.724613733090651e-06 mol - CrOH[+2]: 5.4506316702156985e-06 mol - Fe[+2]: 5.067318177134535e-06 mol - ZnF[+1]: 2.546456426108813e-06 mol - FeSO4(aq): 2.2519649172535715e-06 mol - HSeO3[-1]: 1.4705239874976084e-06 mol - MgF[+1]: 7.836842251865897e-07 mol - NaF(aq): 6.256481959596402e-07 mol - CuF[+1]: 3.4905272807550003e-07 mol - H2SeO3(aq): 2.8965380548905283e-07 mol - HF(aq): 2.473324685205966e-07 mol - AlF[+2]: 2.3449949780811135e-07 mol - CaF[+1]: 2.2620391055084207e-07 mol - CdSO4(aq): 1.7979614232304618e-07 mol - Cr(OH)2[+1]: 6.91285008891886e-08 mol - PbF[+1]: 3.760808911535442e-08 mol - HF2[-1]: 3.0265031808474796e-08 mol - FeF[+1]: 2.246488454682712e-08 mol - Sn(OH)3[+1]: 9.483701219586326e-09 mol - KHSO4(aq): 7.181501823952901e-09 mol - AgF(aq): 3.3239645180647796e-09 mol - S[-0.5]: 3.050613673697015e-09 mol - AlSO4[+1]: 2.367158408767364e-10 mol - H2SO4(aq): 2.1748400248891798e-10 mol - SeO3[-2]: 2.072114884042959e-10 mol - CuH3N[+2]: 1.5020378757752642e-10 mol - Al[+3]: 1.3509384987078744e-10 mol - NH3(aq): 1.1312149802850248e-10 mol - Al(SO4)2[-1]: 1.0564247273022155e-10 mol - PbF2(aq): 6.138927604201063e-11 mol - OH[-1]: 1.862175359269969e-11 mol - ZnH3N[+2]: 1.2659778190176693e-11 mol - CdH3N[+2]: 2.5738381883488356e-12 mol - Sn(OH)2[+2]: 2.1292553361284896e-12 mol - HPb2O[+3]: 6.984140596639353e-13 mol - Cr(OH)3(aq): 4.5087946595524427e-13 mol - Ni2OH[+3]: 5.278410714429064e-14 mol - NaOH(aq): 4.722770400266838e-14 mol - H2S(aq): 3.650188413710883e-14 mol - SnOH[+3]: 2.1380936801121673e-14 mol - Zn(OH)2(aq): 5.3521914602807095e-15 mol - NH4SO4[-1]: 4.349383126285959e-15 mol - S[-0.66666667]: 4.099423923801412e-15 mol - Cd2OH[+3]: 3.4271508799001913e-15 mol - Al(OH)2[+1]: 2.625176957838758e-15 mol - KOH(aq): 1.5265375899366819e-15 mol - SeO4[-2]: 5.008229201487857e-16 mol - H2PbO2(aq): 2.8673232676735263e-16 mol - NiSeO4(aq): 5.806349031759075e-17 mol - Cu(H3N)2[+2]: 4.624849307877275e-17 mol - ZnSeO4(aq): 1.5896921048577085e-17 mol - HSeO4[-1]: 1.470863602333659e-17 mol - Ni(OH)2(aq): 1.4096839725726045e-17 mol - HS[-1]: 6.927393311355136e-18 mol - Sn[+4]: 6.126481050361926e-18 mol - AlHO2(aq): 4.975606231696511e-18 mol - Ni(H3N)2[+2]: 1.858187540744192e-18 mol - CdSeO4(aq): 1.2961884912063088e-18 mol - Cd(OH)2(aq): 3.53091111046293e-19 mol - Cr(OH)4[-1]: 3.4594442600654385e-19 mol - Zn(H3N)2[+2]: 2.309697815806064e-19 mol - Cd(H3N)2[+2]: 6.72889698836118e-20 mol - Fe(OH)2(aq): 1.557039329512514e-20 mol - AlO2[-1]: 3.2874105136841124e-21 mol - S[-1]: 3.264703023358753e-21 mol - Cr[+2]: 2.3653956331507586e-21 mol - AlOH[+2]: 1.0835853504691632e-21 mol - CrHO4[-1]: 4.3213420865976254e-23 mol - Zn(OH)3[-1]: 3.1972568109830147e-23 mol - NaAlO2(aq): 9.272272362720175e-24 mol - SnSO4[+2]: 5.949626569026565e-24 mol - H3PbO3[-1]: 5.590138131399323e-24 mol - Cu(H3N)3[+2]: 3.470298404973349e-24 mol - Sn(SO4)2(aq): 3.1534529603599346e-24 mol - Ni(OH)3[-1]: 2.748322178090006e-25 mol - CrO4[-2]: 3.763449817366654e-26 mol - HPbO[+1]: 6.328494335952701e-27 mol - Zn(H3N)3[+2]: 4.213900054330187e-27 mol - H2(aq): 3.1130529032743595e-27 mol - S[-2]: 2.2661653183940125e-27 mol - Fe(OH)3[-1]: 1.194663136802271e-27 mol - Cr(HO2)2(aq): 1.0240444396454744e-27 mol - Cd(OH)3[-1]: 7.723829260968075e-29 mol - SnF[+1]: 5.8544056895330936e-30 mol - Ag[+2]: 2.403509655975982e-30 mol - Sn[+2]: 2.3866044203157685e-30 mol - SnF2(aq): 6.7451765663218285e-31 mol - CuO2[-2]: 2.7607302167815913e-31 mol - Al3(OH)4[+5]: 2.743728065956e-31 mol - H2Se(aq): 2.371632338229511e-31 mol - SnF3[-1]: 1.60023275073543e-31 mol - HSe[-1]: 6.897171399865655e-32 mol - Sn(OH)2(aq): 3.64225703103239e-32 mol - CrO4[-3]: 1.7367297215205083e-32 mol - Zn(OH)4[-2]: 1.5773148050115074e-32 mol - Zn(H3N)4[+2]: 4.092723581937472e-35 mol - Cd(H3N)4[+2]: 2.2932352671429434e-37 mol - Sn(OH)3[-1]: 2.2514996753896646e-38 mol - Fe(OH)4[-2]: 3.456896059729601e-39 mol - Cd(OH)4[-2]: 2.014528999149879e-39 mol - O2(aq): 6.2792895465253234e-40 mol + Na[+1]: 0.02186313952514077 mol + SO4[-2]: 0.013378680720095903 mol + S[-0.4]: 0.0013784475912703472 mol + Ni[+2]: 0.0011347092046791775 mol + Zn[+2]: 0.0009398709383967074 mol + NaSO4[-1]: 0.0007982813201109991 mol + H[+1]: 0.0007308577530058424 mol + ZnSO4(aq): 0.0005396671254035572 mol + F[-1]: 0.0005249735975410582 mol + Cr[+3]: 0.0004638923671924586 mol + HSO4[-1]: 0.00042563905075456674 mol + NiSO4(aq): 0.0004256025168049905 mol + K[+1]: 0.00034294108428249394 mol + KSO4[-1]: 1.5123803476357988e-05 mol + Cr3(OH)4[+5]: 5.873157706738343e-06 mol + CrOH[+2]: 5.390909803749307e-06 mol + ZnF[+1]: 3.4373067079360192e-06 mol + NaF(aq): 8.335538018762637e-07 mol + HF(aq): 4.3424022930040133e-07 mol + Cr(OH)2[+1]: 7.050759342736853e-08 mol + HF2[-1]: 5.292045020712048e-08 mol + KHSO4(aq): 6.94656488951537e-09 mol + S[-0.5]: 3.04025044990545e-09 mol + H2SO4(aq): 2.0905450033780092e-10 mol + OH[-1]: 1.8542106592818866e-11 mol + Cr(OH)3(aq): 4.617631527598192e-13 mol + Ni2OH[+3]: 5.3159893589654567e-14 mol + NaOH(aq): 4.7488598013812716e-14 mol + H2S(aq): 3.66263073967705e-14 mol + Zn(OH)2(aq): 5.474983539350013e-15 mol + S[-0.66666667]: 4.071618944196257e-15 mol + KOH(aq): 1.5361854871577182e-15 mol + Ni(OH)2(aq): 1.4394585862563482e-17 mol + HS[-1]: 6.921060732898243e-18 mol + Cr(OH)4[-1]: 3.5286790943940507e-19 mol + S[-1]: 3.231544365759076e-21 mol + Cr[+2]: 2.3835929681216047e-21 mol + CrHO4[-1]: 4.40782632538037e-23 mol + Zn(OH)3[-1]: 3.2574346193062986e-23 mol + Ni(OH)3[-1]: 2.795065981215057e-25 mol + CrO4[-2]: 3.789389243264884e-26 mol + H2(aq): 3.1150182063298735e-27 mol + S[-2]: 2.2394832769514327e-27 mol + Cr(HO2)2(aq): 1.0487963290697474e-27 mol + CrO4[-3]: 1.7113707084137987e-32 mol + Zn(OH)4[-2]: 1.586380507568879e-32 mol + O2(aq): 6.2836454454430885e-40 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 3.1351264010016644 +pH: 3.1361671416414327 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/pw_conv.yaml b/src/pyEQL/presets/pw_conv.yaml index e79403f1..ad851637 100644 --- a/src/pyEQL/presets/pw_conv.yaml +++ b/src/pyEQL/presets/pw_conv.yaml @@ -3,90 +3,24 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Cl[-1]: 0.940709981771408 mol - Na[+1]: 0.8142059911758835 mol - NaCl(aq): 0.054131066898325406 mol - Ca[+2]: 0.04546866410381254 mol - Mg[+2]: 0.01610301034687631 mol - K[+1]: 0.004362103814079569 mol - MgCl[+1]: 0.0032651376040421427 mol - Br[-1]: 0.0031197825464090727 mol - HCO3[-1]: 0.0027749503582943555 mol - NH4[+1]: 0.002594738388920596 mol - SO4[-2]: 0.002520895813554946 mol - NaSO4[-1]: 0.0019396418393883418 mol - CaCl[+1]: 0.0018748237248731455 mol - Sr[+2]: 0.001662620967708254 mol - NaHCO3(aq): 0.0014149252829610106 mol - CaCl2(aq): 0.0008340147164540682 mol - CaSO4(aq): 0.0005375524291814023 mol - MgSO4(aq): 0.0004646512909553719 mol - B(OH)3(aq): 0.00045591818466616694 mol - CaHCO3[+1]: 0.0003366632689663733 mol - SiO2(aq): 0.00032605481274648734 mol - CO2(aq): 0.00027707062337730944 mol - SrCl[+1]: 0.00015749980726954826 mol - MgHCO3[+1]: 0.00015601178703720663 mol - Ba[+2]: 0.00014679605825776177 mol - I[-1]: 0.00010923850075979808 mol - S[-0.4]: 6.8610356265505e-05 mol - KCl(aq): 5.088291654474901e-05 mol - NaBr(aq): 4.77354918116239e-05 mol - CaCO3(aq): 2.4294976294190563e-05 mol - SrSO4(aq): 2.2012319255462157e-05 mol - KSO4[-1]: 1.1657820417481986e-05 mol - NaSiHO3(aq): 1.1533209985370164e-05 mol - NH3(aq): 1.0805543317876264e-05 mol - BaCl[+1]: 7.854096818464856e-06 mol - CO3[-2]: 6.266975872024187e-06 mol - MgCO3(aq): 5.243016797619085e-06 mol - BO2[-1]: 4.814547666055918e-06 mol - CaB(OH)4[+1]: 3.2555682570543543e-06 mol - NaB(OH)4(aq): 3.1815963903729575e-06 mol - NaCO3[-1]: 2.926009960113846e-06 mol - MgB(OH)4[+1]: 1.8315745340925474e-06 mol - NaI(aq): 1.076153902286458e-06 mol - SiHO3[-1]: 6.866966679690109e-07 mol - SrCO3(aq): 2.541991261566788e-07 mol - OH[-1]: 1.8421929917006102e-07 mol - H[+1]: 9.689780850175666e-08 mol - KBr(aq): 9.559814294052993e-08 mol - BaCO3(aq): 1.3554400624317799e-08 mol - NaOH(aq): 1.0893506326263977e-08 mol - HCl(aq): 1.0183372762068299e-08 mol - KI(aq): 4.548359619844502e-09 mol - HSO4[-1]: 4.3655155101182414e-09 mol - BaB(OH)4[+1]: 3.6005335212340295e-09 mol - S[-0.5]: 3.481482263326732e-10 mol - KOH(aq): 1.1179252319049504e-10 mol - Si(HO2)2[-2]: 3.720534161144956e-12 mol - KHSO4(aq): 5.397628613468293e-13 mol - Si2H7O8[-1]: 2.230995661535534e-13 mol - I3[-1]: 2.5493716278916146e-14 mol - NH4SO4[-1]: 4.079330308928973e-15 mol - S[-0.66666667]: 1.0726977306647584e-15 mol - IO[-1]: 1.885925033559149e-17 mol - B2H5O6[-1]: 8.203249776632579e-19 mol - SiH3O4[-1]: 8.167420910731262e-19 mol - H2SO4(aq): 2.1613751679786765e-19 mol - S[-1]: 1.9587353810737657e-21 mol - HS[-1]: 4.892000222997434e-22 mol - H2S(aq): 2.523118954016196e-22 mol - IO3[-1]: 1.7158460366705416e-22 mol - O2(aq): 1.8823112831522983e-24 mol - HBrO(aq): 6.745703261505006e-25 mol - BrO[-1]: 5.249953049022928e-26 mol - Br(aq): 1.743564954444055e-26 mol - S[-2]: 2.520333813564424e-27 mol - HClO(aq): 2.0085458816614382e-27 mol - Br[-0.33333333]: 1.3176998418593747e-27 mol - ClO[-1]: 1.032071875263865e-27 mol - HIO3(aq): 2.7922231882448777e-29 mol - H2(aq): 3.9621115064223314e-35 mol + Cl[-1]: 0.9417246026066284 mol + Na[+1]: 0.8472072043425046 mol + NaCl(aq): 0.0564996225244083 mol + Ca[+2]: 0.04629682819151635 mol + CaCl[+1]: 0.0019238288567476622 mol + CaCl2(aq): 0.0008586111179862719 mol + OH[-1]: 1.8405039991153284e-07 mol + H[+1]: 9.707474331014497e-08 mol + NaOH(aq): 1.1339597439124483e-08 mol + HCl(aq): 1.021187540509675e-08 mol + O2(aq): 1.895809946119232e-24 mol + HClO(aq): 2.01437571317685e-27 mol + ClO[-1]: 1.034583932410949e-27 mol + H2(aq): 3.9897008941615633e-35 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.01368604509946 +pH: 7.012893749163424 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/pw_unconv.yaml b/src/pyEQL/presets/pw_unconv.yaml index 870ffcaf..e6173651 100644 --- a/src/pyEQL/presets/pw_unconv.yaml +++ b/src/pyEQL/presets/pw_unconv.yaml @@ -3,101 +3,34 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.11427687943345362 mol - Cl[-1]: 0.11282237042320924 mol - HCO3[-1]: 0.01456332229871793 mol - Ca[+2]: 0.0027382444654170685 mol - Sr[+2]: 0.0023134843579905692 mol - Li[+1]: 0.0015802346972294508 mol - NaHCO3(aq): 0.0013659056407377334 mol - NaCl(aq): 0.0012665323454565526 mol - CO2(aq): 0.0007856397444385291 mol - Mg[+2]: 0.0006927047946743261 mol - K[+1]: 0.0006426036705594847 mol - NH4[+1]: 0.0003843658273306971 mol - SO4[-2]: 0.0003737517819997343 mol - I[-1]: 0.00019425936602036683 mol - CaHCO3[+1]: 0.00017585468321101752 mol - Br[-1]: 0.00016473702230108573 mol - SiO2(aq): 0.00015672815861208337 mol - F[-1]: 0.00010576796366456009 mol - NaSO4[-1]: 8.91494155780187e-05 mol - SrCl[+1]: 5.209747496484792e-05 mol - MgHCO3[+1]: 4.933142800356566e-05 mol - CO3[-2]: 4.686792958849766e-05 mol - Ba[+2]: 4.4465237910762524e-05 mol - CaCO3(aq): 3.6495574424822726e-05 mol - MgCl[+1]: 2.5023627780748925e-05 mol - CaCl[+1]: 2.3735651139148174e-05 mol - SrSO4(aq): 1.8748250700330383e-05 mol - S[-0.4]: 1.8711907206757526e-05 mol - CaSO4(aq): 1.752345911537282e-05 mol - SrCO3(aq): 9.976856270303418e-06 mol - MgSO4(aq): 9.169258830500544e-06 mol - Sn(OH)4(aq): 8.423889997046948e-06 mol - NaCO3[-1]: 6.197227939523769e-06 mol - NH3(aq): 5.079834881934322e-06 mol - MgCO3(aq): 4.767745296091999e-06 mol - LiCl(aq): 3.4058370698298413e-06 mol - NaSiHO3(aq): 2.3021592578937105e-06 mol - CaCl2(aq): 1.7604885961209299e-06 mol - KCl(aq): 1.3259598029438759e-06 mol - LiSO4[-1]: 1.1446214386143867e-06 mol - SiHO3[-1]: 7.4519195145869e-07 mol - MgF[+1]: 7.352992925701319e-07 mol - NaF(aq): 7.326564480970878e-07 mol - KSO4[-1]: 5.967645013324016e-07 mol - BaCl[+1]: 5.655432333044936e-07 mol - CaF[+1]: 5.410895256253763e-07 mol - NaBr(aq): 4.919065465197234e-07 mol - OH[-1]: 4.048704728923826e-07 mol - NaI(aq): 3.7346932289587445e-07 mol - SrF[+1]: 1.2185648383616637e-07 mol - BaCO3(aq): 1.1580648825651611e-07 mol - H[+1]: 3.8304716557101696e-08 mol - NaOH(aq): 4.523727523776246e-09 mol - KI(aq): 1.7580207951619334e-09 mol - BaF[+1]: 1.103916669089248e-09 mol - KBr(aq): 1.0971836321168958e-09 mol - LiOH(aq): 8.981448312871593e-10 mol - HCl(aq): 5.903980474807622e-10 mol - HSO4[-1]: 4.971827646939008e-10 mol - S[-0.5]: 1.0507595753027461e-10 mol - KOH(aq): 5.170471755145272e-11 mol - Si(HO2)2[-2]: 5.408398434543984e-12 mol - I3[-1]: 2.2441919108664406e-13 mol - Sn(OH)3[+1]: 1.5542548958916201e-13 mol - HF2[-1]: 9.735069392282965e-14 mol - Si2H7O8[-1]: 4.27568085755276e-14 mol - KHSO4(aq): 1.2593723126298786e-14 mol - S[-0.66666667]: 3.582839221912402e-16 mol - IO[-1]: 2.310124290711187e-16 mol - NH4SO4[-1]: 2.18409934616983e-16 mol - HF(aq): 3.67018254203987e-17 mol - IO3[-1]: 8.85959519800728e-20 mol - SiH3O4[-1]: 7.124967298651002e-20 mol - H2SO4(aq): 1.1219569896784388e-20 mol - Sn(OH)2[+2]: 2.252532188859372e-21 mol - S[-1]: 7.239965802179329e-22 mol - HS[-1]: 1.4963884167392268e-22 mol - O2(aq): 9.678111205589748e-23 mol - H2S(aq): 3.613490667573009e-23 mol - HBrO(aq): 1.1183154564739643e-25 mol - BrO[-1]: 1.9095322273421252e-26 mol - HIO3(aq): 6.571298783142071e-27 mol - SnOH[+3]: 1.659026593966889e-27 mol - S[-2]: 1.2186295176843214e-27 mol - ClO[-1]: 8.523343943034944e-28 mol - HClO(aq): 7.560444835458948e-28 mol - Br(aq): 7.172782768549373e-29 mol - Br[-0.33333333]: 3.036863647358146e-31 mol - SiF6[-2]: 3.0291946664582547e-32 mol - Sn[+4]: 2.271104491888662e-35 mol - H2(aq): 7.659514003143065e-36 mol + Na[+1]: 0.11597166510968196 mol + Cl[-1]: 0.11099549118143211 mol + HCO3[-1]: 0.01528435780474508 mol + Ca[+2]: 0.002743791840146731 mol + Sr[+2]: 0.00233162212505516 mol + NaHCO3(aq): 0.0014613615342899762 mol + NaCl(aq): 0.0012712408786211052 mol + CO2(aq): 0.0008270285530168767 mol + CaHCO3[+1]: 0.00018629411871723723 mol + SrCl[+1]: 5.213951255592907e-05 mol + CO3[-2]: 4.884700873497498e-05 mol + CaCO3(aq): 3.874929171424914e-05 mol + CaCl[+1]: 2.3589620118911476e-05 mol + SrCO3(aq): 1.0667134613967195e-05 mol + NaCO3[-1]: 6.615399626096382e-06 mol + CaCl2(aq): 1.730497822818451e-06 mol + OH[-1]: 4.038954380852532e-07 mol + H[+1]: 3.8267363576006704e-08 mol + NaOH(aq): 4.601469151344473e-09 mol + HCl(aq): 5.826189384829072e-10 mol + O2(aq): 9.687398472104689e-23 mol + ClO[-1]: 8.392658216826077e-28 mol + HClO(aq): 7.461312525180072e-28 mol + H2(aq): 7.665868689182456e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.41674774695548 +pH: 7.417171457394866 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/refining.yaml b/src/pyEQL/presets/refining.yaml index c11970cb..8bff3622 100644 --- a/src/pyEQL/presets/refining.yaml +++ b/src/pyEQL/presets/refining.yaml @@ -3,25 +3,29 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SO4[-2]: 3.6928624657074796 mol - Na[+1]: 2.9353926600171603 mol - Ca[+2]: 1.655584110983582 mol - Mg[+2]: 0.37335939107179594 mol - K[+1]: 0.18744548995736388 mol - Ba[+2]: 0.08155715918938009 mol - Al[+3]: 0.011489337379744533 mol - Cl[-1]: 0.0096315951181908 mol - Sr[+2]: 0.0057065738415886785 mol - Li[+1]: 0.003745857945540989 mol - Mn[+2]: 0.001592703198666789 mol - HCO3[-1]: 0.0012947245383405632 mol - B(OH)3(aq): 0.0008086294345642506 mol - OH[-1]: 6.606934480075964e-07 mol - H[+1]: 1.5135612484362072e-08 mol + Na[+1]: 1.7976080639680394 mol + CaSO4(aq): 1.251260910212077 mol + NaSO4[-1]: 1.1377854464549482 mol + SO4[-2]: 0.8738139225408157 mol + Ca[+2]: 0.4043222465517028 mol + MgSO4(aq): 0.3340387957907356 mol + K[+1]: 0.11242585765612945 mol + Ba[+2]: 0.08155712491531482 mol + KSO4[-1]: 0.07501961593698947 mol + Mg[+2]: 0.0393205952461646 mol + OH[-1]: 7.752887084271614e-07 mol + HSO4[-1]: 1.8635595953559705e-07 mol + NaOH(aq): 1.385955475694413e-07 mol + KOH(aq): 1.5603175444902362e-08 mol + H[+1]: 1.4067703641493891e-08 mol + KHSO4(aq): 7.850625368231517e-10 mol + H2SO4(aq): 2.0853631079440016e-18 mol + O2(aq): 6.016060714649455e-22 mol + H2(aq): 7.070440023266475e-37 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.82 +pH: 7.8517767893613195 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/semiconductor.yaml b/src/pyEQL/presets/semiconductor.yaml index bf87fb3c..45d7a9cb 100644 --- a/src/pyEQL/presets/semiconductor.yaml +++ b/src/pyEQL/presets/semiconductor.yaml @@ -3,102 +3,43 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - SiO2(aq): 0.006469808556844244 mol - SO4[-2]: 0.005093992616041194 mol - Na[+1]: 0.00507563148672994 mol - Ca[+2]: 0.004144880215017303 mol - Cl[-1]: 0.003887613797066184 mol - CaSO4(aq): 0.0009645130785673351 mol - K[+1]: 0.0008905546312542548 mol - F[-1]: 0.0005831514128023285 mol - NH4[+1]: 0.00023888265768908827 mol - Mg[+2]: 0.00014383074338116973 mol - NaSO4[-1]: 9.339964633401981e-05 mol - MgSO4(aq): 6.371503066999386e-05 mol - SiHO3[-1]: 2.4749274099657657e-05 mol - KSO4[-1]: 1.9885582519848056e-05 mol - CaF[+1]: 7.02493428089961e-06 mol - NaSiHO3(aq): 4.397797162412365e-06 mol - AlO2[-1]: 4.096270410637442e-06 mol - B(OH)3(aq): 3.974851285643389e-06 mol - NH3(aq): 3.3774909012279003e-06 mol - NaCl(aq): 2.5596216512017322e-06 mol - AlF3(aq): 2.490563117704354e-06 mol - Ga[+3]: 2.1083430145002316e-06 mol - CaCl[+1]: 1.9460205383901995e-06 mol - MgF[+1]: 1.2051931924133487e-06 mol - S[-0.4]: 1.1850844959885684e-06 mol - CeF[+2]: 6.540989163983024e-07 mol - AlF2[+1]: 4.580562537696961e-07 mol - AlF4[-1]: 3.64692513111114e-07 mol - AlHO2(aq): 3.568836755221067e-07 mol - OH[-1]: 3.227842734899794e-07 mol - MgCl[+1]: 2.5900963730297606e-07 mol - CeF2[+1]: 2.3758779501591765e-07 mol - NaF(aq): 2.344697039997034e-07 mol - Ce[+3]: 1.2402519546436365e-07 mol - KCl(aq): 8.52311705815401e-08 mol - BO2[-1]: 7.144748351645966e-08 mol - Si2H7O8[-1]: 6.155457048082135e-08 mol - H[+1]: 3.910665756127328e-08 mol - CeF3(aq): 1.8924254822769377e-08 mol - CaB(OH)4[+1]: 1.1972993490646346e-08 mol - HSO4[-1]: 1.1299901567735496e-08 mol - Al(OH)2[+1]: 9.878551362072122e-09 mol - CeOH[+2]: 8.034821256150338e-09 mol - CaCl2(aq): 6.56762314023037e-09 mol - AlF[+2]: 3.574957758013193e-09 mol - NaAlO2(aq): 2.947147749402379e-09 mol - CeO[+1]: 1.5076811559861525e-09 mol - CeF4[-1]: 8.469030773557095e-10 mol - NaB(OH)4(aq): 5.330442165086848e-10 mol - CeCl[+2]: 5.219712286353319e-10 mol - MgB(OH)4[+1]: 5.147875011279257e-10 mol - NaOH(aq): 2.0933983156443805e-10 mol - Si(HO2)2[-2]: 1.0813511047491992e-10 mol - KOH(aq): 7.610167352326332e-11 mol - HCl(aq): 2.588429055897841e-11 mol - S[-0.5]: 1.0355335572158455e-11 mol - Ce(OH)2[+2]: 7.532513396625045e-12 mol - CeHO2(aq): 6.532384466056247e-12 mol - HF2[-1]: 3.76043522933111e-12 mol - AlSO4[+1]: 1.3024674978095373e-12 mol - Al[+3]: 1.214946276435633e-12 mol - CeCl2[+1]: 6.151936373739935e-13 mol - KHSO4(aq): 5.236328241260289e-13 mol - Al(SO4)2[-1]: 2.815937446109806e-13 mol - BH2(OF)2[-1]: 1.671319988123554e-13 mol - CeSO4[+1]: 2.9140133886046395e-14 mol - SiH3O4[-1]: 1.5947906250205594e-14 mol - NH4SO4[-1]: 3.30046837749234e-15 mol - HF(aq): 1.7689848411762903e-15 mol - CeCl3(aq): 6.939588826245178e-16 mol - CeO2[-1]: 5.526927001444474e-17 mol - S[-0.66666667]: 5.49436744315893e-17 mol - AlOH[+2]: 2.592726350718371e-17 mol - BOHF3[-1]: 1.2409104109754331e-17 mol - Ce3(OH)5[+4]: 4.274333545438142e-18 mol - CeCl4[-1]: 1.1748759190306343e-18 mol - Al13(H6O7)4[+7]: 5.210583147484449e-19 mol - H2SO4(aq): 3.1817949563084767e-19 mol - Al3(OH)4[+5]: 1.854745675159385e-20 mol - S[-1]: 1.727652744829313e-22 mol - B2H5O6[-1]: 1.0963544118715992e-22 mol - HS[-1]: 9.181713649212596e-23 mol - O2(aq): 6.929058412289321e-23 mol - H2S(aq): 2.791884052407096e-23 mol - BF4[-1]: 1.4316750905536878e-23 mol - SiF6[-2]: 6.677061667697684e-26 mol - Ce[+4]: 4.820387116031756e-28 mol - S[-2]: 4.8203361572462175e-28 mol - HClO(aq): 2.767744515584003e-29 mol - ClO[-1]: 2.5006406038128446e-29 mol - H2(aq): 9.45606037604001e-36 mol - CeOH[+3]: 3.1814358403269594e-37 mol + SiO2(aq): 0.006469863343397441 mol + SO4[-2]: 0.005293862172725002 mol + Na[+1]: 0.005071296575721122 mol + Cl[-1]: 0.003888227843099237 mol + Ca[+2]: 0.0033420081530277606 mol + NH4[+1]: 0.001973302783446358 mol + K[+1]: 0.0008895870949663005 mol + CaSO4(aq): 0.0008228471525157056 mol + NaSO4[-1]: 9.794334978886349e-05 mol + NH3(aq): 2.7976704907061488e-05 mol + SiHO3[-1]: 2.4690069525132836e-05 mol + KSO4[-1]: 2.085274974511294e-05 mol + NaSiHO3(aq): 4.4046322543484165e-06 mol + NaCl(aq): 2.570728720110573e-06 mol + CaCl[+1]: 1.5824299548592826e-06 mol + OH[-1]: 3.2197449629772707e-07 mol + KCl(aq): 8.560008967892263e-08 mol + Si2H7O8[-1]: 6.095056885593314e-08 mol + H[+1]: 3.904379389269046e-08 mol + HSO4[-1]: 1.1831290900281389e-08 mol + CaCl2(aq): 5.3682890079599516e-09 mol + NaOH(aq): 2.096634137878637e-10 mol + Si(HO2)2[-2]: 1.070734892422586e-10 mol + KOH(aq): 7.621847969282963e-11 mol + HCl(aq): 2.595640197621298e-11 mol + KHSO4(aq): 5.504200426624293e-13 mol + NH4SO4[-1]: 2.8624336095506864e-14 mol + SiH3O4[-1]: 1.532669514594203e-14 mol + H2SO4(aq): 3.3394275411887427e-19 mol + O2(aq): 6.930591784266361e-23 mol + HClO(aq): 2.775445839763688e-29 mol + ClO[-1]: 2.5015873577595433e-29 mol + H2(aq): 9.458216859801235e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.407749301530034 +pH: 7.408447988479583 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/smelting.yaml b/src/pyEQL/presets/smelting.yaml index 08c2e7ae..6e1e10e1 100644 --- a/src/pyEQL/presets/smelting.yaml +++ b/src/pyEQL/presets/smelting.yaml @@ -3,111 +3,35 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - HCO3[-1]: 0.001685026533419029 mol - Ca[+2]: 0.0015046868581108784 mol - SO4[-2]: 0.0007801000228218276 mol - Cl[-1]: 0.00047929739252014914 mol - Mg[+2]: 0.0002923038887821127 mol - CO2(aq): 9.008937821433336e-05 mol - CaSO4(aq): 8.852179064701653e-05 mol - Na[+1]: 8.64932025079521e-05 mol - MgSO4(aq): 3.1888957392067524e-05 mol - CaHCO3[+1]: 2.1783779513447685e-05 mol - Fe[+2]: 1.1754874119538326e-05 mol - F[-1]: 9.315311382139347e-06 mol - FeHCO3[+1]: 7.537897790269979e-06 mol - CaCO3(aq): 6.9149188077522065e-06 mol - Zn[+2]: 5.7315729884358876e-06 mol - MgHCO3[+1]: 4.207060122990948e-06 mol - PbCO3(aq): 3.984369592538259e-06 mol - AsO3F[-2]: 3.9471542455622436e-06 mol - CO3[-2]: 3.826318679018057e-06 mol - CuCO3(aq): 1.8472124049904659e-06 mol - FeCO3(aq): 1.323595149176913e-06 mol - SeO4[-2]: 1.2012055222486897e-06 mol - Ni[+2]: 9.683922346024432e-07 mol - FeSO4(aq): 7.504418556297779e-07 mol - MgCO3(aq): 6.219216351667762e-07 mol - Pb[+2]: 5.055837120036683e-07 mol - ZnSO4(aq): 4.851196553602353e-07 mol - OH[-1]: 4.165412228881651e-07 mol - NaSO4[-1]: 3.1837535723562303e-07 mol - ZnHCO3[+1]: 1.805234629588101e-07 mol - NaHCO3(aq): 1.7657359593449618e-07 mol - CaCl[+1]: 1.1059774117883213e-07 mol - Cu[+2]: 9.765166493622638e-08 mol - ZnCO3(aq): 9.545770996606406e-08 mol - MgCl[+1]: 8.027329975022114e-08 mol - AsHO3F[-1]: 5.703146323456454e-08 mol - NiSO4(aq): 5.3541213426309626e-08 mol - CaF[+1]: 5.160486405760928e-08 mol - MgF[+1]: 4.8279348039532235e-08 mol - Zn(OH)2(aq): 3.084178344011086e-08 mol - H[+1]: 2.7007649833751586e-08 mol - Cu(CO3)2[-2]: 1.2678768828434019e-08 mol - Pb(CO3)2[-2]: 1.0723087850974315e-08 mol - CuSO4(aq): 9.01111886032029e-09 mol - NaCl(aq): 6.158673226766422e-09 mol - PbCl[+1]: 5.004632354903496e-09 mol - H2PbO2(aq): 4.652518288914513e-09 mol - ZnCl[+1]: 3.339938714073385e-09 mol - FeCl[+1]: 2.9702155308110145e-09 mol - ZnHClO(aq): 2.089160812536867e-09 mol - FeF[+1]: 1.8171741014367824e-09 mol - HSO4[-1]: 1.533719068887874e-09 mol - NaCO3[-1]: 8.301086621441599e-10 mol - SeO3[-2]: 7.871536699831803e-10 mol - ZnSeO4(aq): 5.50493257312546e-10 mol - ZnF[+1]: 5.463266463185758e-10 mol - HSeO3[-1]: 3.1478532888300703e-10 mol - NiSeO4(aq): 2.8088559988199513e-10 mol - CuCl[+1]: 9.264260205473563e-11 mol - NaF(aq): 7.292016732367434e-11 mol - CaCl2(aq): 5.270181764656527e-11 mol - NiCl[+1]: 3.575858416045663e-11 mol - CuH2CO5[-2]: 3.4954698090068037e-11 mol - Fe(OH)2(aq): 3.3828569931516725e-11 mol - PbF[+1]: 2.2719616103256957e-11 mol - Ni(OH)2(aq): 1.1347937999906159e-11 mol - CuF[+1]: 1.0443791865002975e-11 mol - PbCl2(aq): 7.717268302414859e-12 mol - NaOH(aq): 5.259474670045654e-12 mol - HPb2O[+3]: 4.4330401553744024e-12 mol - Zn(OH)3[-1]: 4.140917611471156e-12 mol - HCl(aq): 2.4798453388426582e-12 mol - H3PbO3[-1]: 2.0386618475197797e-12 mol - HSeO4[-1]: 1.987935094344836e-12 mol - ZnCl2(aq): 1.5806412041782166e-12 mol - Fe(OH)3[-1]: 5.833655049297865e-14 mol - CuCl2(aq): 1.9765603701375256e-14 mol - FeCl2(aq): 6.457157611970811e-15 mol - Ni(OH)3[-1]: 4.972491629651684e-15 mol - H2SeO3(aq): 2.760563949782705e-15 mol - PbCl3[-1]: 1.856684154596374e-15 mol - PbF2(aq): 1.0910578825272467e-15 mol - Ni2OH[+3]: 8.246305042119617e-16 mol - HF2[-1]: 7.455617853669072e-16 mol - ZnCl3[-1]: 4.1875654756655684e-16 mol - HPbO[+1]: 2.1181144453018945e-16 mol - CuO2[-2]: 8.84321063625855e-17 mol - Zn(OH)4[-2]: 3.627673582119943e-17 mol - ZnCl4[-2]: 1.8063332683731326e-18 mol - PbCl4[-2]: 6.716205336261137e-19 mol - HF(aq): 2.7126879651865885e-19 mol - H2SO4(aq): 3.34020827974164e-20 mol - FeCl4[-2]: 5.093930664384398e-21 mol - Fe(OH)4[-2]: 2.9975908732128722e-21 mol - H4Pb3O4[+2]: 1.4587922213771185e-21 mol - O2(aq): 2.52866380583254e-22 mol - CuCl4[-2]: 1.012659818023977e-25 mol - ClO[-1]: 5.904414618038709e-30 mol - HClO(aq): 5.054541530628266e-30 mol - H2(aq): 4.984162861335215e-36 mol - AsHO4[-2]: 1.7294343125447544e-40 mol + HCO3[-1]: 0.001699189965451931 mol + Ca[+2]: 0.001479055286261006 mol + SO4[-2]: 0.0006939811201660457 mol + Cl[-1]: 0.00047931690354411255 mol + Mg[+2]: 0.0002950840653503421 mol + CO2(aq): 9.102456514851306e-05 mol + CaSO4(aq): 7.85419095707373e-05 mol + MgSO4(aq): 2.903624727040531e-05 mol + CaHCO3[+1]: 2.174688345432767e-05 mol + CaCO3(aq): 6.9162323772865716e-06 mol + MgHCO3[+1]: 4.310140361000174e-06 mol + CO3[-2]: 3.837060036771583e-06 mol + MgCO3(aq): 6.383620444784387e-07 mol + OH[-1]: 4.1573942894833574e-07 mol + CaCl[+1]: 1.0950476837607304e-07 mol + MgCl[+1]: 8.156555390191875e-08 mol + H[+1]: 2.6967067557932947e-08 mol + HSO4[-1]: 1.3719863232842361e-09 mol + CaCl2(aq): 5.238511865991103e-11 mol + HCl(aq): 2.4848573567392885e-12 mol + H2SO4(aq): 2.993616819010069e-20 mol + O2(aq): 2.528876703682595e-22 mol + ClO[-1]: 5.905230119391984e-30 mol + HClO(aq): 5.0647783694537105e-30 mol + H2(aq): 4.9845409655381225e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.568513205839958 +pH: 7.569166276856315 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/tanning.yaml b/src/pyEQL/presets/tanning.yaml index 367d7537..6acf32fe 100644 --- a/src/pyEQL/presets/tanning.yaml +++ b/src/pyEQL/presets/tanning.yaml @@ -3,97 +3,53 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Cl[-1]: 0.08355851620755654 mol - Na[+1]: 0.06685332475296743 mol - K[+1]: 0.014799564759593693 mol - SO4[-2]: 0.002674662071529316 mol - Mg[+2]: 0.002009708763456633 mol - NH4[+1]: 0.001594360897053217 mol - NaCl(aq): 0.0005798056120258604 mol - S[-0.4]: 0.0004677987052682595 mol - NaSO4[-1]: 0.00042342765764700655 mol - Pb[+2]: 0.0003876843403639732 mol - Ca[+2]: 0.00034689969577726573 mol - PbCl[+1]: 0.0003377133293041939 mol - MgSO4(aq): 0.0002321657479316666 mol - KSO4[-1]: 0.00011221744734065749 mol - Fe[+2]: 8.630726956638203e-05 mol - PbCl2(aq): 6.343042073271987e-05 mol - MgCl[+1]: 5.765233493961763e-05 mol - Ni[+2]: 4.10943914490084e-05 mol - AlO2[-1]: 3.699734433641239e-05 mol - KCl(aq): 2.4032180113371906e-05 mol - HPbO[+1]: 2.3463628606705475e-05 mol - NH3(aq): 2.1883557915938045e-05 mol - CaSO4(aq): 1.9797722676310545e-05 mol - H4Pb3O4[+2]: 1.0050653421931641e-05 mol - Zn[+2]: 6.952210553369382e-06 mol - FeSO4(aq): 5.344225275740811e-06 mol - Al13(H6O7)4[+7]: 4.048980772300117e-06 mol - AlHO2(aq): 2.6587198478310475e-06 mol - PbCl3[-1]: 2.590374017162103e-06 mol - CaCl[+1]: 2.4400530095682992e-06 mol - HPb2O[+3]: 2.298763472308508e-06 mol - NiSO4(aq): 2.2037269267046757e-06 mol - FeCl[+1]: 2.0866212739977494e-06 mol - H2PbO2(aq): 1.1602875744444405e-06 mol - ZnSO4(aq): 5.707373228492519e-07 mol - OH[-1]: 3.928830261399079e-07 mol - ZnCl[+1]: 3.8762685603524087e-07 mol - NaAlO2(aq): 2.867754056890582e-07 mol - PbCl4[-2]: 2.273707507547447e-07 mol - ZnHClO(aq): 1.6267730963844002e-07 mol - NiCl[+1]: 1.4519037993555699e-07 mol - CaCl2(aq): 1.4162390593828497e-07 mol - Al(OH)2[+1]: 7.421218105745764e-08 mol - H[+1]: 3.780075342136272e-08 mol - ZnCl2(aq): 2.2344293613451034e-08 mol - ZnH3N[+2]: 1.8946580675903998e-08 mol - Zn(OH)2(aq): 1.3228675816291934e-08 mol - HSO4[-1]: 3.9220628734908976e-09 mol - NaOH(aq): 2.7274663481577856e-09 mol - Ni(H3N)2[+2]: 2.6292785073080743e-09 mol - S[-0.5]: 1.3455296968998306e-09 mol - KOH(aq): 1.234212143971403e-09 mol - ZnCl4[-2]: 1.0517386862534286e-09 mol - ZnCl3[-1]: 1.0048133412810804e-09 mol - FeCl2(aq): 5.525289310827342e-10 mol - H3PbO3[-1]: 4.753735121793072e-10 mol - HCl(aq): 4.4889917424858444e-10 mol - Ni(OH)2(aq): 1.702848498097012e-10 mol - Fe(OH)2(aq): 8.78295857719015e-11 mol - Zn(H3N)2[+2]: 6.687021131201212e-11 mol - FeCl4[-2]: 1.7953259277239018e-11 mol - Al[+3]: 1.2295820876646509e-11 mol - AlSO4[+1]: 2.8153073736853072e-12 mol - KHSO4(aq): 2.4373219064420126e-12 mol - Zn(OH)3[-1]: 1.6606790673819077e-12 mol - Ni2OH[+3]: 1.5481570898929805e-12 mol - Zn(H3N)3[+2]: 2.3601225136101337e-13 mol - Al(SO4)2[-1]: 2.0950084487469987e-13 mol - Fe(OH)3[-1]: 1.416152985571357e-13 mol - Ni(OH)3[-1]: 6.976624494468361e-14 mol - NH4SO4[-1]: 7.422312101202404e-15 mol - AlOH[+2]: 4.259140477617482e-15 mol - S[-0.66666667]: 2.349991122973453e-15 mol - Zn(H3N)4[+2]: 4.434406639582325e-16 mol - Al3(OH)4[+5]: 4.1834826637009207e-17 mol - Zn(OH)4[-2]: 1.9445776508124908e-17 mol - H2SO4(aq): 9.109111991518788e-20 mol - Fe(OH)4[-2]: 9.726346805995047e-21 mol - S[-1]: 2.432340591409344e-21 mol - HS[-1]: 2.8310125906205496e-22 mol - O2(aq): 9.795065037790504e-23 mol - H2S(aq): 7.054690521235592e-23 mol - Ni(H3N)6[+2]: 2.9542176232625216e-24 mol - S[-2]: 2.134943558319909e-27 mol - ClO[-1]: 6.305409384045174e-28 mol - HClO(aq): 5.756413331887023e-28 mol - H2(aq): 7.730658263326585e-36 mol + Cl[-1]: 0.0836155886409573 mol + Na[+1]: 0.06684747987303387 mol + K[+1]: 0.014798536612557065 mol + NH4[+1]: 0.0031520270893990853 mol + SO4[-2]: 0.0026962991127614383 mol + Mg[+2]: 0.0020077689725106697 mol + NaCl(aq): 0.0005818085597126827 mol + S[-0.4]: 0.00046779870589029696 mol + NaSO4[-1]: 0.0004269764949779467 mol + MgSO4(aq): 0.00023395491974006943 mol + Pb[+2]: 0.00020691182498775655 mol + PbCl[+1]: 0.00018090971179374188 mol + KSO4[-1]: 0.00011316075351563819 mol + NH3(aq): 8.633139573395397e-05 mol + MgCl[+1]: 5.780295407717646e-05 mol + PbCl2(aq): 3.4099121104449135e-05 mol + HPbO[+1]: 3.017564670172437e-05 mol + H4Pb3O4[+2]: 2.526177191061425e-05 mol + KCl(aq): 2.411579378474415e-05 mol + H2PbO2(aq): 2.466069601147976e-06 mol + PbCl3[-1]: 1.3972243137253329e-06 mol + HPb2O[+3]: 1.3064146524761916e-06 mol + OH[-1]: 7.838180173971238e-07 mol + PbCl4[-2]: 1.230298092333377e-07 mol + H[+1]: 1.8944468376996386e-08 mol + NaOH(aq): 5.441944900278468e-09 mol + KOH(aq): 2.4626078196714143e-09 mol + H3PbO3[-1]: 2.015718032479493e-09 mol + HSO4[-1]: 1.982150358055475e-09 mol + S[-0.5]: 1.345430672402276e-09 mol + HCl(aq): 2.2575833651362397e-10 mol + KHSO4(aq): 1.2319278152480539e-12 mol + NH4SO4[-1]: 1.4798308793926445e-14 mol + S[-0.66666667]: 2.3496452365472303e-15 mol + H2SO4(aq): 2.3074643993454045e-20 mol + S[-1]: 2.4318035988473725e-21 mol + O2(aq): 1.552392596854169e-21 mol + HS[-1]: 1.4188409133989194e-22 mol + H2S(aq): 1.7721885667684296e-23 mol + ClO[-1]: 2.518624316804457e-27 mol + S[-2]: 2.134420266132543e-27 mol + HClO(aq): 1.1524948610768921e-27 mol + H2(aq): 1.94189900742886e-36 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 7.422499543986068 +pH: 7.722517577466127 pE: 8.5 balance_charge: auto solvent: H2O(aq) diff --git a/src/pyEQL/presets/waste_gas.yaml b/src/pyEQL/presets/waste_gas.yaml index 5fed1d27..5de363bd 100644 --- a/src/pyEQL/presets/waste_gas.yaml +++ b/src/pyEQL/presets/waste_gas.yaml @@ -3,59 +3,23 @@ '@version': src solutes: H2O(aq): 55.34457593619076 mol - Na[+1]: 0.033145287183632716 mol - SO4[-2]: 0.027097199369532154 mol - Ca[+2]: 0.011526049656590747 mol - CaSO4(aq): 0.00659215168536252 mol - HSO4[-1]: 0.002372859072906729 mol - H[+1]: 0.0022697166956203085 mol - NaSO4[-1]: 0.002113730272233303 mol - As(HO2)2[-1]: 0.0001940724381975129 mol - Zn[+2]: 0.00014229751620792932 mol - ZnSO4(aq): 0.00011707012038147007 mol - AsH3O4(aq): 5.04212062095012e-05 mol - Pb[+2]: 4.3374722330615537e-05 mol - Fe[+2]: 1.049032528003683e-05 mol - Cd[+2]: 7.853133908138315e-06 mol - FeSO4(aq): 6.509711209059316e-06 mol - AsHO2(aq): 5.644162779287545e-08 mol - As(OH)3(aq): 4.927883429230145e-08 mol - AsHO4[-2]: 3.7161508845225684e-08 mol - CdSO4(aq): 2.9332286076275068e-08 mol - H2SO4(aq): 3.302036458356548e-09 mol - ZnOH[+1]: 4.285444375989931e-11 mol - OH[-1]: 6.5678736633773265e-12 mol - FeOH[+1]: 9.10986308879377e-13 mol - HPb2O[+3]: 4.806451499650124e-13 mol - CaOH[+1]: 4.470986736375289e-13 mol - NaOH(aq): 2.2538725336673374e-14 mol - AsH2O3[-1]: 2.043198227652637e-14 mol - AsO2[-1]: 1.956123548824951e-14 mol - AsO4[-3]: 1.8538195727571588e-16 mol - Zn(OH)2(aq): 7.508174209411884e-17 mol - H2PbO2(aq): 3.5958563989672203e-17 mol - Cd2OH[+3]: 1.7265418996036226e-17 mol - Cd(OH)2(aq): 3.788598811994343e-21 mol - Fe(OH)2(aq): 2.9602335478658473e-21 mol - AsHO3[-2]: 2.3027041871992216e-22 mol - H3PbO3[-1]: 2.4625227336134646e-25 mol - Zn(OH)3[-1]: 1.5754776608610667e-25 mol - H2(aq): 2.782161338493628e-26 mol - HPbO[+1]: 2.8463276251729363e-28 mol - Fe(OH)3[-1]: 7.978180999400546e-29 mol - Cd(OH)3[-1]: 2.911095999680791e-31 mol - Zn(OH)4[-2]: 3.093904618002034e-35 mol - H4Pb3O4[+2]: 0.0 mol - CdOH[+1]: 0.0 mol - AsH3(aq): 0.0 mol - Cd(OH)4[-2]: 0.0 mol - Fe(OH)4[-2]: 0.0 mol + Na[+1]: 0.03335711609089879 mol + SO4[-2]: 0.02714398122931359 mol + Ca[+2]: 0.011585852469257358 mol + CaSO4(aq): 0.006645306417109274 mol + HSO4[-1]: 0.002377977227651882 mol + H[+1]: 0.0022694033454295 mol + NaSO4[-1]: 0.002132284682440562 mol + H2SO4(aq): 3.309432859422478e-09 mol + OH[-1]: 6.5672660642282124e-12 mol + CaOH[+1]: 4.4960138578507417e-13 mol + NaOH(aq): 2.2687703631556682e-14 mol + H2(aq): 2.78191043063081e-26 mol O2(aq): 0.0 mol - Pb[+4]: 0.0 mol volume: 1.0 l temperature: 298.15 K pressure: 1 atm -pH: 2.6440283477439728 +pH: 2.6440883092597542 pE: 8.5 balance_charge: auto solvent: H2O(aq) From 64cb580089c2e0920cb676b2fe3a3be855aa725f Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Mon, 23 Mar 2026 16:26:15 -0400 Subject: [PATCH 4/6] empty commit to trigger CI From 81e2623218ea84650e85f41e30516717d9f7fbd8 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Mon, 23 Mar 2026 16:53:24 -0400 Subject: [PATCH 5/6] fix and comment out industries from test --- CHANGELOG.md | 2 +- tests/test_solution.py | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c845c3c1..34dd1524 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,7 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 by default in the `native` engine in `v1.5.0`. (#306, #318, #318, #319, #333, # @vineetbansal) - `Solution.from_preset`: Added presets for 22 representative industrial wastewater compositions, explained in detail in our recent preprint "Composition and Critical Mineral Content of Major Industrial Wastewaters: Implications for - Treatment and Resource Recovery Technologies," available at [https://doi.org/10.21203/rs.3.rs-8743330/v2] + Treatment and Resource Recovery Technologies," available at [https://www.researchsquare.com/article/rs-8743330/v2] ### Changed diff --git a/tests/test_solution.py b/tests/test_solution.py index a520f257..5995cdf5 100644 --- a/tests/test_solution.py +++ b/tests/test_solution.py @@ -846,13 +846,13 @@ def test_serialization(s1, s2, tmp_path): "excavation", "FGD", "flotation", - # "flue_gas", + # "waste_gas", # Issue #335: pH/H+ inconsistency "gasification", "geothermal", - # "leachate", - # "mine_drainage", + # "leachate", # Issue #335: pH/H+ inconsistency + # "mine_drainage", # Issue #335: pH/H+ inconsistency "mine_tailings", - # "plating", + # "plating", # Issue #335: pH/H+ inconsistency "pw_conv", "pw_unconv", "refining", From e46444b8f573a6361cb35d114c11193f96afc681 Mon Sep 17 00:00:00 2001 From: Sui Xiong Tay Date: Mon, 23 Mar 2026 17:09:52 -0400 Subject: [PATCH 6/6] updated test_solution.py --- tests/test_solution.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/tests/test_solution.py b/tests/test_solution.py index 5995cdf5..1de69699 100644 --- a/tests/test_solution.py +++ b/tests/test_solution.py @@ -842,23 +842,23 @@ def test_serialization(s1, s2, tmp_path): "batt_recycling", "coal_washing", "CRL", - "drilling", + # "drilling", # Issue #335: pH/H+ inconsistency "excavation", - "FGD", + # "FGD", # Issue #335: pH/H+ inconsistency "flotation", - # "waste_gas", # Issue #335: pH/H+ inconsistency - "gasification", - "geothermal", + "waste_gas", + # "gasification", # Issue #335: pH/H+ inconsistency + # "geothermal", # Issue #335: pH/H+ inconsistency # "leachate", # Issue #335: pH/H+ inconsistency - # "mine_drainage", # Issue #335: pH/H+ inconsistency + "mine_drainage", "mine_tailings", - # "plating", # Issue #335: pH/H+ inconsistency - "pw_conv", - "pw_unconv", - "refining", + "plating", + # "pw_conv", # Issue #335: pH/H+ inconsistency + # "pw_unconv", # Issue #335: pH/H+ inconsistency + # "refining", # Issue #335: pH/H+ inconsistency "semiconductor", "smelting", - "tanning", + # "tanning", # Issue #335: pH/H+ inconsistency ], ) def test_from_preset(preset_name, tmp_path):