diff --git a/src/pyEQL/database/diffusion_coefficient.json b/src/pyEQL/database/diffusion_coefficient.json new file mode 100644 index 00000000..4a399e3c --- /dev/null +++ b/src/pyEQL/database/diffusion_coefficient.json @@ -0,0 +1,418 @@ +[ + { + "Formula": "Ag+", + "Value": "0.00001648" + }, + { + "Formula": "Al+3", + "Value": "0.00000541" + }, + { + "Formula": "Ba+2", + "Value": "0.00000847" + }, + { + "Formula": "Be+2", + "Value": "0.00000599" + }, + { + "Formula": "Ca+2", + "Value": "0.00000792" + }, + { + "Formula": "Cd+2", + "Value": "0.00000719" + }, + { + "Formula": "Ce+3", + "Value": "0.0000062" + }, + { + "Formula": "Co+2", + "Value": "0.00000732" + }, + { + "Formula": "Cr+3", + "Value": "0.00000595" + }, + { + "Formula": "Cs+", + "Value": "0.00002056" + }, + { + "Formula": "Cu+2", + "Value": "0.00000714" + }, + { + "Formula": "Dy+3", + "Value": "0.00000582" + }, + { + "Formula": "Er+3", + "Value": "0.00000585" + }, + { + "Formula": "Eu+3", + "Value": "0.00000602" + }, + { + "Formula": "Fe+2", + "Value": "0.00000719" + }, + { + "Formula": "Fe+3", + "Value": "0.00000604" + }, + { + "Formula": "Gd+3", + "Value": "0.00000597" + }, + { + "Formula": "H+", + "Value": "0.00009311" + }, + { + "Formula": "Hg+2", + "Value": "0.00000847" + }, + { + "Formula": "Ho+3", + "Value": "0.00000589" + }, + { + "Formula": "K+", + "Value": "0.00001957" + }, + { + "Formula": "La+3", + "Value": "0.00000619" + }, + { + "Formula": "Li+", + "Value": "0.00001029" + }, + { + "Formula": "Mg+2", + "Value": "0.00000706" + }, + { + "Formula": "Mn+2", + "Value": "0.00000712" + }, + { + "Formula": "NH4+", + "Value": "0.00001957" + }, + { + "Formula": "N2H5+", + "Value": "0.00001571" + }, + { + "Formula": "Na+", + "Value": "0.00001334" + }, + { + "Formula": "Nd+3", + "Value": "0.00000616" + }, + { + "Formula": "Ni+2", + "Value": "0.00000661" + }, + { + "Formula": "Pb+2", + "Value": "0.00000945" + }, + { + "Formula": "Pr+3", + "Value": "0.00000617" + }, + { + "Formula": "Ra+2", + "Value": "0.00000889" + }, + { + "Formula": "Rb+", + "Value": "0.00002072" + }, + { + "Formula": "Sc+3", + "Value": "0.00000574" + }, + { + "Formula": "Sm+3", + "Value": "0.00000608" + }, + { + "Formula": "Sr+2", + "Value": "0.00000791" + }, + { + "Formula": "Tl+", + "Value": "0.00001989" + }, + { + "Formula": "Tm+3", + "Value": "0.00000581" + }, + { + "Formula": "UO2+2", + "Value": "0.00000426" + }, + { + "Formula": "Y+3", + "Value": "0.0000055" + }, + { + "Formula": "Yb+3", + "Value": "0.00000582" + }, + { + "Formula": "Zn+2", + "Value": "0.00000703" + }, + { + "Formula": "Au(CN)2-", + "Value": "0.00001331" + }, + { + "Formula": "Au(CN)4-", + "Value": "0.00000959" + }, + { + "Formula": "B(C6H5)4-", + "Value": "0.00000559" + }, + { + "Formula": "Br-", + "Value": "0.0000208" + }, + { + "Formula": "Br3-", + "Value": "0.00001145" + }, + { + "Formula": "BrO3-", + "Value": "0.00001483" + }, + { + "Formula": "CN-", + "Value": "0.00002077" + }, + { + "Formula": "CNO-", + "Value": "0.0000172" + }, + { + "Formula": "CO3-2", + "Value": "0.00000923" + }, + { + "Formula": "Cl-", + "Value": "0.00002032" + }, + { + "Formula": "CLO2-", + "Value": "0.00001385" + }, + { + "Formula": "CLO3-", + "Value": "0.0000172" + }, + { + "Formula": "CLO4-", + "Value": "0.00001792" + }, + { + "Formula": "Co(CN)6-3", + "Value": "0.00000878" + }, + { + "Formula": "CrO4-2", + "Value": "0.00001132" + }, + { + "Formula": "F-", + "Value": "0.00001475" + }, + { + "Formula": "Fe(CN)6-4", + "Value": "0.00000735" + }, + { + "Formula": "Fe(CN)6-3", + "Value": "0.00000896" + }, + { + "Formula": "H2ASO4-", + "Value": "0.00000905" + }, + { + "Formula": "HCO3-", + "Value": "0.00001185" + }, + { + "Formula": "HF2-", + "Value": "0.00001997" + }, + { + "Formula": "HPO4-2", + "Value": "0.00000759" + }, + { + "Formula": "H2PO4-", + "Value": "0.00000959" + }, + { + "Formula": "H2PO2-", + "Value": "0.00001225" + }, + { + "Formula": "HS-", + "Value": "0.00001731" + }, + { + "Formula": "HSO3-", + "Value": "0.00001545" + }, + { + "Formula": "HSO4-", + "Value": "0.00001385" + }, + { + "Formula": "H2SbO4-", + "Value": "0.00000825" + }, + { + "Formula": "I-", + "Value": "0.00002045" + }, + { + "Formula": "IO3-", + "Value": "0.00001078" + }, + { + "Formula": "IO4-", + "Value": "0.00001451" + }, + { + "Formula": "MnO4-", + "Value": "0.00001632" + }, + { + "Formula": "MoO4-2", + "Value": "0.00001984" + }, + { + "Formula": "N(CN)2-", + "Value": "0.00001451" + }, + { + "Formula": "NO2-", + "Value": "0.00001912" + }, + { + "Formula": "NO3-", + "Value": "0.00001902" + }, + { + "Formula": "NH2SO3-", + "Value": "0.00001286" + }, + { + "Formula": "N3-", + "Value": "0.00001837" + }, + { + "Formula": "OCN-", + "Value": "0.0000172" + }, + { + "Formula": "OH-", + "Value": "0.00005273" + }, + { + "Formula": "PF6-", + "Value": "0.00001515" + }, + { + "Formula": "PO3F-2", + "Value": "0.00000843" + }, + { + "Formula": "PO4-3", + "Value": "0.00000824" + }, + { + "Formula": "P2O7-4", + "Value": "0.00000639" + }, + { + "Formula": "P3O9-3", + "Value": "0.00000742" + }, + { + "Formula": "P3O10-5", + "Value": "0.00000581" + }, + { + "Formula": "ReO4-", + "Value": "0.00001462" + }, + { + "Formula": "SCN-", + "Value": "0.00001758" + }, + { + "Formula": "SO3-2", + "Value": "0.00000959" + }, + { + "Formula": "SO4-2", + "Value": "0.00001065" + }, + { + "Formula": "S2O3-2", + "Value": "0.00001132" + }, + { + "Formula": "S2O4-2", + "Value": "0.00000885" + }, + { + "Formula": "S2O6-2", + "Value": "0.00001238" + }, + { + "Formula": "S2O8-2", + "Value": "0.00001145" + }, + { + "Formula": "Sb(OH)6-", + "Value": "0.00000849" + }, + { + "Formula": "SeCN-", + "Value": "0.00001723" + }, + { + "Formula": "SeO4-", + "Value": "0.00001008" + }, + { + "Formula": "WO4-2", + "Value": "0.00000919" + }, + { + "Formula": "HCO2-", + "Value": "0.00001454" + }, + { + "Formula": "CH3COO-", + "Value": "0.00001089" + }, + { + "Formula": "C6H5O7-3", + "Value": "0.00000623" + } + ] diff --git a/src/pyEQL/database/partial_molar_volume.json b/src/pyEQL/database/partial_molar_volume.json new file mode 100644 index 00000000..ddee18e6 --- /dev/null +++ b/src/pyEQL/database/partial_molar_volume.json @@ -0,0 +1,42 @@ +[ + { + "Formula:": "H+", + "Value:": "-3.8" + }, + { + "Formula:": "Na+", + "Value:": "-5" + }, + { + "Formula:": "K+", + "Value:": "5.2" + }, + { + "Formula:": "NH4+", + "Value:": "14.6" + }, + { + "Formula:": "OH-", + "Value:": "-0.2" + }, + { + "Formula:": "Cl-", + "Value:": "21.6" + }, + { + "Formula:": "Br-", + "Value:": "28.5" + }, + { + "Formula:": "I-", + "Value:": "40" + }, + { + "Formula:": "HCO3-", + "Value:": "27.2" + }, + { + "Formula:": "CO3-2", + "Value:": "3.3" + } + ] diff --git a/src/pyEQL/database/pitzer_activity.json b/src/pyEQL/database/pitzer_activity.json new file mode 100644 index 00000000..8157cd5b --- /dev/null +++ b/src/pyEQL/database/pitzer_activity.json @@ -0,0 +1,1258 @@ +[ + { + "Formula:": "Al2(SO4)3", + "Beta0": "0.822", + "Beta1": "21.12", + "Beta2": "-4813", + "Cphi": "-0.0799", + "Max_C": "1.1" + }, + { + "Formula:": "NH4Br", + "Beta0": "0.05921", + "Beta1": "0.2153", + "Beta2": "0", + "Cphi": "-0.00379", + "Max_C": "7.5" + }, + { + "Formula:": "NH4Cl", + "Beta0": "0.05094", + "Beta1": "0.2068", + "Beta2": "0", + "Cphi": "-0.00285", + "Max_C": "7.405" + }, + { + "Formula:": "(NH4)2HPO4", + "Beta0": "-0.04263", + "Beta1": "-0.6787", + "Beta2": "0", + "Cphi": "0.005162", + "Max_C": "3.107" + }, + { + "Formula:": "NH4I", + "Beta0": "0.05671", + "Beta1": "0.2893", + "Beta2": "0", + "Cphi": "-0.00311", + "Max_C": "7.5" + }, + { + "Formula:": "NH4NO3", + "Beta0": "-0.01709", + "Beta1": "0.09198", + "Beta2": "0", + "Cphi": "0.000419", + "Max_C": "20" + }, + { + "Formula:": "NH4ClO4", + "Beta0": "0.005579", + "Beta1": "-0.1015", + "Beta2": "0", + "Cphi": "-0.00635", + "Max_C": "2.1" + }, + { + "Formula:": "(NH4)2SO4", + "Beta0": "0.04211", + "Beta1": "0.582", + "Beta2": "0", + "Cphi": "-0.00134", + "Max_C": "5.5" + }, + { + "Formula:": "Ba(CH3COO)2", + "Beta0": "0.2437", + "Beta1": "1.093", + "Beta2": "0", + "Cphi": "-0.03794", + "Max_C": "3.5" + }, + { + "Formula:": "BaBr2", + "Beta0": "0.316", + "Beta1": "1.529", + "Beta2": "0", + "Cphi": "-0.01638", + "Max_C": "2.321" + }, + { + "Formula:": "BaCl2", + "Beta0": "0.2891", + "Beta1": "1.217", + "Beta2": "0", + "Cphi": "-0.02987", + "Max_C": "1.8" + }, + { + "Formula:": "BaI2", + "Beta0": "0.4008", + "Beta1": "1.881", + "Beta2": "0", + "Cphi": "-0.00843", + "Max_C": "2" + }, + { + "Formula:": "Ba(NO3)2", + "Beta0": "-0.06464", + "Beta1": "0.8598", + "Beta2": "0", + "Cphi": "0.04046", + "Max_C": "0.4" + }, + { + "Formula:": "Ba(ClO4)2", + "Beta0": "0.3309", + "Beta1": "1.729", + "Beta2": "0", + "Cphi": "-0.01883", + "Max_C": "3.5" + }, + { + "Formula:": "BeSO4", + "Beta0": "0.3162", + "Beta1": "2.867", + "Beta2": "-58.93", + "Cphi": "0.006172", + "Max_C": "4" + }, + { + "Formula:": "Cd(NO3)2", + "Beta0": "0.2833", + "Beta1": "1.665", + "Beta2": "0", + "Cphi": "-0.02426", + "Max_C": "3" + }, + { + "Formula:": "Cd(NO2)2", + "Beta0": "-0.02389", + "Beta1": "-1.511", + "Beta2": "0", + "Cphi": "0.007885", + "Max_C": "5" + }, + { + "Formula:": "Cd(ClO4)2", + "Beta0": "0.3796", + "Beta1": "2.113", + "Beta2": "0", + "Cphi": "0.02515", + "Max_C": "1.928" + }, + { + "Formula:": "CdSO4", + "Beta0": "0.2072", + "Beta1": "2.564", + "Beta2": "-45.05", + "Cphi": "0.01071", + "Max_C": "3.5" + }, + { + "Formula:": "CsCH3COO", + "Beta0": "0.1674", + "Beta1": "0.3399", + "Beta2": "0", + "Cphi": "-0.00671", + "Max_C": "3.5" + }, + { + "Formula:": "CsBr", + "Beta0": "0.02187", + "Beta1": "0.07237", + "Beta2": "0", + "Cphi": "0.001244", + "Max_C": "5" + }, + { + "Formula:": "CsCl", + "Beta0": "0.03745", + "Beta1": "0.02709", + "Beta2": "0", + "Cphi": "-0.00103", + "Max_C": "11" + }, + { + "Formula:": "CsF", + "Beta0": "0.1237", + "Beta1": "0.324", + "Beta2": "0", + "Cphi": "-0.00305", + "Max_C": "3.5" + }, + { + "Formula:": "CsOH", + "Beta0": "0.1277", + "Beta1": "0.4146", + "Beta2": "0", + "Cphi": "0.00615", + "Max_C": "5" + }, + { + "Formula:": "CsI", + "Beta0": "0.02164", + "Beta1": "0.04627", + "Beta2": "0", + "Cphi": "-0.00287", + "Max_C": "3" + }, + { + "Formula:": "CsNO3", + "Beta0": "-0.1024", + "Beta1": "0.01885", + "Beta2": "0", + "Cphi": "0.0133", + "Max_C": "1.5" + }, + { + "Formula:": "CsNO2", + "Beta0": "0.03058", + "Beta1": "0.1855", + "Beta2": "0", + "Cphi": "-0.00233", + "Max_C": "7" + }, + { + "Formula:": "Cs2SO4", + "Beta0": "0.1009", + "Beta1": "0.9094", + "Beta2": "0", + "Cphi": "-0.0087", + "Max_C": "4" + }, + { + "Formula:": "CaBr2", + "Beta0": "0.3409", + "Beta1": "1.928", + "Beta2": "0", + "Cphi": "0.01034", + "Max_C": "6" + }, + { + "Formula:": "CaCl2", + "Beta0": "0.31", + "Beta1": "1.618", + "Beta2": "0", + "Cphi": "-0.00125", + "Max_C": "5" + }, + { + "Formula:": "CaI2", + "Beta0": "0.4301", + "Beta1": "1.878", + "Beta2": "0", + "Cphi": "0.001749", + "Max_C": "2" + }, + { + "Formula:": "Ca(NO3)2", + "Beta0": "0.1683", + "Beta1": "1.65", + "Beta2": "0", + "Cphi": "-0.00687", + "Max_C": "6" + }, + { + "Formula:": "Ca(ClO4)2", + "Beta0": "0.4638", + "Beta1": "1.716", + "Beta2": "0", + "Cphi": "-0.00706", + "Max_C": "6" + }, + { + "Formula:": "CeCl3", + "Beta0": "0.6005", + "Beta1": "4.91", + "Beta2": "0", + "Cphi": "-0.02619", + "Max_C": "2" + }, + { + "Formula:": "CrCl3", + "Beta0": "0.7592", + "Beta1": "4.752", + "Beta2": "0", + "Cphi": "-0.05713", + "Max_C": "1.2" + }, + { + "Formula:": "Cr(NO3)3", + "Beta0": "0.7161", + "Beta1": "4.631", + "Beta2": "0", + "Cphi": "-0.06384", + "Max_C": "1.4" + }, + { + "Formula:": "CoBr2", + "Beta0": "0.4667", + "Beta1": "1.424", + "Beta2": "0", + "Cphi": "-0.01411", + "Max_C": "5" + }, + { + "Formula:": "CoCl2", + "Beta0": "0.3765", + "Beta1": "1.416", + "Beta2": "0", + "Cphi": "-0.01886", + "Max_C": "4" + }, + { + "Formula:": "CoI2", + "Beta0": "0.5162", + "Beta1": "1.737", + "Beta2": "0", + "Cphi": "-0.00166", + "Max_C": "4" + }, + { + "Formula:": "Co(NO3)2", + "Beta0": "0.3103", + "Beta1": "1.673", + "Beta2": "0", + "Cphi": "-0.00736", + "Max_C": "5" + }, + { + "Formula:": "CuCl2", + "Beta0": "0.277", + "Beta1": "1.496", + "Beta2": "0", + "Cphi": "-0.02806", + "Max_C": "3.75" + }, + { + "Formula:": "Cu(NO3)2", + "Beta0": "0.281", + "Beta1": "1.683", + "Beta2": "0", + "Cphi": "-0.00845", + "Max_C": "7.84" + }, + { + "Formula:": "CuSO4", + "Beta0": "0.2281", + "Beta1": "2.505", + "Beta2": "-50.28", + "Cphi": "0.005787", + "Max_C": "1.42" + }, + { + "Formula:": "EuCl3", + "Beta0": "0.6048", + "Beta1": "5.322", + "Beta2": "0", + "Cphi": "-0.01999", + "Max_C": "3.584" + }, + { + "Formula:": "Eu(NO3)3", + "Beta0": "0.4777", + "Beta1": "4.706", + "Beta2": "0", + "Cphi": "-0.04847", + "Max_C": "2" + }, + { + "Formula:": "GdCl3", + "Beta0": "0.6129", + "Beta1": "5.359", + "Beta2": "0", + "Cphi": "-0.0197", + "Max_C": "3.59" + }, + { + "Formula:": "HI", + "Beta0": "0.2242", + "Beta1": "0.4685", + "Beta2": "0", + "Cphi": "0.004286", + "Max_C": "7" + }, + { + "Formula:": "HBr", + "Beta0": "0.2093", + "Beta1": "0.3401", + "Beta2": "0", + "Cphi": "0.001364", + "Max_C": "6" + }, + { + "Formula:": "HCl", + "Beta0": "0.1876", + "Beta1": "0.2501", + "Beta2": "0", + "Cphi": "-0.00154", + "Max_C": "10.5" + }, + { + "Formula:": "FeCl2", + "Beta0": "0.3516", + "Beta1": "1.432", + "Beta2": "0", + "Cphi": "-0.0156", + "Max_C": "2.05" + }, + { + "Formula:": "FeCl3", + "Beta0": "0.5516", + "Beta1": "5.488", + "Beta2": "0", + "Cphi": "-0.06453", + "Max_C": "1.8" + }, + { + "Formula:": "LaCl3", + "Beta0": "0.593", + "Beta1": "5.277", + "Beta2": "0", + "Cphi": "-0.02434", + "Max_C": "3.894" + }, + { + "Formula:": "La(NO3)3", + "Beta0": "0.4915", + "Beta1": "4.99", + "Beta2": "0", + "Cphi": "-0.0747", + "Max_C": "1.555" + }, + { + "Formula:": "Pb(NO3)2", + "Beta0": "-0.0058", + "Beta1": "-0.1669", + "Beta2": "0", + "Cphi": "-0.00522", + "Max_C": "2" + }, + { + "Formula:": "Pb(ClO4)2", + "Beta0": "0.3328", + "Beta1": "1.658", + "Beta2": "0", + "Cphi": "-0.00885", + 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