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Merged
rkingsbury merged 6 commits into from
Mar 26, 2026
Merged

Solution.from_preset: Update representative industrial wastewaters #362

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144f691
updating presets
Mar 20, 2026
96de3a1
updated doc strings
Mar 20, 2026
efca12e
updating presets with percent threshold 1
Mar 23, 2026
64cb580
empty commit to trigger CI
Mar 23, 2026
81e2623
fix and comment out industries from test
Mar 23, 2026
e46444b
updated test_solution.py
Mar 23, 2026
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2 changes: 1 addition & 1 deletion CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -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

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66 changes: 26 additions & 40 deletions src/pyEQL/presets/CRL.yaml
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Expand Up @@ -2,49 +2,35 @@
'@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]: 0.008761355148910964 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: 7.337215093757507
pH: 7.466122941284746
pE: 8.5
balance_charge: Ca[+2]
balance_charge: auto
solvent: H2O(aq)
engine: native
default_diffusion_coeff: 1.6106e-09
log_level: ERROR
135 changes: 34 additions & 101 deletions src/pyEQL/presets/FGD.yaml
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Expand Up @@ -2,114 +2,47 @@
'@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
BrO3[-1]: 0.0 mol
BrO4[-1]: 0.0 mol
H2O(aq): 55.34457593619076 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
HClO2(aq): 0.0 mol
volume: 1.0001962815707601 l
volume: 1.0 l
temperature: 298.15 K
pressure: 1 atm
pH: 6.455106357151643
pH: 6.411442269207158
pE: 8.5
balance_charge: Ca[+2]
balance_charge: auto
solvent: H2O(aq)
engine: native
default_diffusion_coeff: 1.6106e-09
log_level: ERROR
127 changes: 46 additions & 81 deletions src/pyEQL/presets/ash.yaml
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Expand Up @@ -2,90 +2,55 @@
'@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]: 0.0013955765233025718 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: 7.321496824045971
pH: 7.366841609072676
pE: 8.5
balance_charge: SO4[-2]
balance_charge: auto
solvent: H2O(aq)
engine: native
default_diffusion_coeff: 1.6106e-09
log_level: ERROR
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