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specmicp/data/specmicp_database.js
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specmicp_database.js
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{
"Metadata": {
"name": "Test database",
"version": "0.0.3"
},
"Elements": [
{
"element": "O",
"component": "H2O"
},
{
"element": "E",
"component": "E[-]"
},
{
"element": "H",
"component": "HO[-]"
},
{
"element": "C",
"component": "HCO3[-]"
},
{
"element": "Ca",
"component": "Ca[2+]"
},
{
"element": "Cl",
"component": "Cl[-]"
},
{
"element": "Na",
"component": "Na[+]"
},
{
"element": "Si",
"component": "SiO(HO)3[-]"
},
{
"element": "S",
"component": "SO4[2-]"
}
],
"Basis": [
{
"label": "H2O",
"molar_mass": 18.015 // g/mol
},
{
"label": "E[-]",
"molar_mass": 0.00
},
{
"label": "HO[-]",
"molar_mass": 1.008,
"activity": {
"a": 10.65,
"b": 0
}
},
{
"label": "Ca[2+]",
"molar_mass": 40.078,
"activity": {
"a": 4.86,
"b": 0.15
}
},
{
"label": "SiO(HO)3[-]",
"molar_mass": 95.008,
"activity": {
"a": 10.65,
"b": 0.00
}
},
{
"label": "SO4[2-]",
"molar_mass": 96.063,
"activity": {
"a": 5.31,
"b": -0.07
}
},
{
"label": "HCO3[-]",
"molar_mass": 61.016,
"activity": {
"a": 5.40,
"b": 0.00
}
},
{
"label": "Na[+]",
"molar_mass": 22.99,
"activity": {
"a": 4.32,
"b": 0.06
}
},
{
"label": "Cl[-]",
"molar_mass": 35.453,
"activity": {
"a": 3.71,
"b": 0.01
}
}
],
"Aqueous": [
{
"label": "H[+]",
"composition": "H2O, - HO[-]",
"log_k": 13.9995,
"activity": {
"a": 9.00,
"b": 0.00
}
},
{
"label": "Si(OH)4",
"composition": "SiO(HO)3[-], H2O, - HO[-]",
"log_k": 4.8595
},
{
"label": "SiO2(OH)2[2-]",
"composition": "SiO(HO)3[-], - H2O, + HO[-]",
"log_k": 0.1005,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaSO4(aq)",
"composition": "Ca[2+], SO4[2-]",
"log_k": -2.3
},
{
"label": "CaOH[+]",
"composition": "Ca[2+], HO[-]",
"log_k": -1.2195,
"activity":{
"a": 4.00,
"b": 0.00
}
},
{
"label": "CO3[2-]",
"composition": "HCO3[-], - H2O, HO[-]",
"log_k": -3.6706,
"activity": {
"a": 5.40,
"b": 0.00
}
},
{
"label": "CO2(aq)",
"composition": "HCO3[-], - HO[-]",
"log_k": 7.6476
},
{
"label": "CaCO3(aq)",
"composition": "Ca[2+], HCO3[-], HO[-], -H2O",
"log_k": -6.8947
},
{
"label": "CaHCO3[+]",
"composition": "Ca[2+], HCO3[-]",
"log_k": -1.1057,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaSiO(HO)3[+]",
"composition": "Ca[2+], SiO(HO)3[-]",
"log_k": -1.2,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaSiO2(HO)2(aq)",
"composition": "Ca[2+], SiO(HO)3[-], HO[-], - H2O",
"log_k": -4.4995
},
{
"label": "NaOH(aq)",
"composition": "Na[+], HO[-]",
"log_k": 0.1805
},
{
"label": "NaSO4[-]",
"composition": "Na[+], SO4[2-]",
"log_k": -0.7,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "NaCO3[-]",
"composition": "Na[+], HO[-], HCO3[-], - H2O",
"log_k": -4.9405,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "NaHCO3(aq)",
"composition": "Na[+], HCO3[-]",
"log_k": 0.25
}
],
"Minerals": [
{
"label": "Portlandite",
"composition": "Ca[2+], 2 HO[-]",
"log_k": -5.1995
},
{
"label": "SiO2,am",
"composition": "SiO(HO)3[-], - H2O, - HO[-]",
"log_k": 1.476
},
{
"label": "CSH,jennite",
"composition": "1.6667 Ca[2+], 2.3334 HO[-], SiO(HO)3[-], -0.5567 H2O",
"log_k": -13.17
},
{
"label": "CSH,tobermorite",
"composition": "0.8333 Ca[2+], 0.6666 HO[-], SiO(HO)3[-], -0.5 H2O",
"log_k": -8.00
},
{
"label": "Calcite",
"composition": "Ca[2+], HCO3[-], HO[-], -H2O",
"log_k": -12.1505
},
{
"label": "Gypsum",
"composition": "Ca[2+], SO4[2-], 2 H2O",
"log_k": -4.5809
}
]
}
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