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specmicp/data/cemdata_specmicp.js
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// This is a manual and partial translation of the cemdataO7 database
// The list of references is at the end of the database
// The database is in the JSON format, to be read easily by both human and machine.z
{
"Metadata": {
"version": "0.0.3",
"last-modification": "06/05/2014"
},
"Basis": [
{
"label": "H2O",
"molar_mass": 18.015 // g/mol
},
{
"label": "H[+]",
"molar_mass": 1.008,
"activity": {
"a": 9.00,
"b": 0.00
}
},
{
"label": "Al[3+]",
"molar_mass": 26.982,
"activity": {
"a": 6.65,
"b": 0.19
}
},
{
"label": "HCO3[-]",
"molar_mass": 61.016,
"activity": {
"a": 5.40,
"b": 0.00
}
},
{
"label": "Ca[2+]",
"molar_mass": 40.078,
"activity": {
"a": 4.86,
"b": 0.15
}
},
{
"label": "Cl[-]",
"molar_mass": 35.453,
"activity": {
"a": 3.71,
"b": 0.01
}
},
{
"label": "Na[+]",
"molar_mass": 22.99,
"activity": {
"a": 4.32,
"b": 0.06
}
},
{
"label": "Si(OH)4",
"molar_mass": 96.114,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "SO4[2-]",
"molar_mass": 96.063,
"activity": {
"a": 5.31,
"b": -0.07
}
}
],
"Aqueous": [
{
"label": "HO[-]",
"composition": "H2O, - H[+]",
"log_k": 13.9995,
"activity": {
"a": 10.65,
"b": 0.00
}
},
{
"label": "AlOH[2+]",
"composition": "Al[3+], H2O, -H[+]",
"log_k": 4.9573,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "Al(OH)2[+]",
"composition": "Al[3+], 2 H2O, -2 H[+]",
"log_k": 10.5943,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "Al(OH)3",
"composition": "Al[3+], 3 H2O, -3 H[+]",
"log_k": 16.4328,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "Al(OH)4[-]",
"composition": "Al[3+], 4 H2O, -4 H[+]",
"log_k": 22.8797,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "AlSO4[+]",
"composition": "Al[3+], SO4[2-]",
"log_k": -3.900,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "Al(SO4)2[-]",
"composition": "Al[3+], 2 SO4[2-]",
"log_k": -5.9000,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "HSO4[-]",
"composition": "SO4[2-], H[+]",
"log_k": -1.9878,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CO2",
"composition": "-H2O, H[+], +HCO3[-]",
"log_k": -6.3519,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "CO3[2-]",
"composition": "HCO3[-],- H[+]",
"log_k": 10.3289,
"activity": {
"a": 5.40,
"b": 0.00
}
},
{
"label": "CaSO4",
"composition": "Ca[2+], SO4[2-]",
"log_k": -2.300,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "SiO(OH)3[-]",
"composition": "Si(OH)4, -H[+]",
"log_k": 9.8100,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "SiO2(OH)2[2-]",
"composition": "Si(OH)4, -2 H[+]",
"log_k": 23.1400,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "AlSiO(OH)3[2+]",
"composition": "Al[3+], SiO(OH)3[-]",
"log_k": -7.400,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "Al(OH)6SiO[-]",
"composition": "Al(OH)4[-], Si(OH)4, -H2O",
"log_k": -3.600,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaCO3",
"composition": "HCO3[-], Ca[2+], -H[+]",
"log_k": 7.1048,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "CaHCO3[+]",
"composition": "HCO3[-], Ca[2+]",
"log_k": -1.1057,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaOH[+]",
"composition": "Ca[2+], H2O, -H[+]",
"log_k": 12.7800,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaSiO(OH)3[+]",
"composition": "Ca[2+], SiO(OH)3[-]",
"log_k": -1.200,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "CaSiO2(OH)2",
"composition": "Ca[2+], SiO2(OH)2[2-]",
"log_k": -4.60,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "NaCO3[-]",
"composition": "Na[+], -H[+], HCO3[-]",
"log_k": 9.0590,
"activity": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "NaHCO3",
"composition": "Na[+], HCO3[-]",
"log_k": 0.2500,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "NaOH",
"composition": "Na[+], H2O, -H[+]",
"log_k": 14.18,
"activity": {
"a": 0.00,
"b": 0.10
}
},
{
"label": "NaSO4[-]",
"composition": "Na[+], SO4[2-]",
"log_k": -0.7,
"activity:": {
"a": 4.00,
"b": 0.00
}
},
{
"label": "HSO4[-]",
"composition": "H[+], SO4[2-]",
"log_k": -1.9878,
"activity": {
"a": 4.00,
"b": 0.00
}
}
],
"Minerals": [
// Hydrates
{
"label": "Portlandite",
"composition": "Ca[2+], +2 H2O, -2 H[+]",
"log_k": 22.800,
"molar_volume": 33,
"references": ["Hummel2002"]
},
{
"label": "CSH,jennite",
"composition": "1.6667 Ca[2+], 2.3334 HO[-], SiO(OH)3[-], -0.5567 H2O",
"log_k": -13.17,
"molar_volume": 78,
"references": ["Lothenbach2008"]
},
{
"label": "CSH,tobermorite",
"composition": "0.8333 Ca[2+], 0.6666 HO[-], SiO(OH)3[-], -0.5 H2O",
"log_k": -8.00,
"molar_volume": 59,
"references": ["Lothenbach2008"]
},
{
"label": "Al(OH)3,am",
"composition": "Al(OH)4[-], -HO[-]",
"log_k": 0.24,
"molar_volume": 32,
"references": ["Lothenbach2008"]
},
{
"label": "Tricarboaluminate",
"composition": "6 Ca[2+], 2 Al(OH)4[-], 3 CO3[2-], 4 HO[-], 26 H2O",
"log_k": -46.5,
"molar_volume": 650,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "C3AH6",
"composition": "3 Ca[2+], 2 Al(OH)4[-], 4 HO[-]",
"log_k": -20.84,
"molar_volume": 150,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "C4AH13",
"composition": "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 6 H2O",
"log_k": -25.40,
"molar_volume": 274,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "C2AH8",
"composition": "2 Ca[2+], 2 Al(OH)4[-], 2 HO[-], 3 H2O",
"log_k": -13.56,
"molar_volume": 184,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Monosulfoaluminate",
"composition": "4 Ca[2+], 2 Al(OH)4[-], SO4[2-], 4 HO[-], 6 H2O",
"log_k": -29.26,
"molar_volume": 309,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Monocarboaluminate",
"composition": "4 Ca[2+], 2 Al(OH)4[-], CO3[2-], 4 HO[-], 5 H2O",
"log_k": -31.47,
"molar_volume": 262,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Hemicarboaluminate",
"composition": "4 Ca[2+], 2 Al(OH)4[-], 0.5 CO3[2-], 5 HO[-], 5.5 H2O",
"log_k": -29.13,
"molar_volume": 285,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Straetlingite",
"composition": "2 Ca[2+], 2 Al(OH)4[-], SiO(OH)3[-], HO[-], 2 H2O",
"log_k": -19.70,
"molar_volume": 216,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "CAH10",
"composition": "Ca[2+], 2 Al(OH)4[-], 6 H2O",
"log_k": -7.50,
"molar_volume": 194,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Gypsum",
"composition": "Ca[2+], SO4[2-], 2 H2O",
"log_k": -4.5809,
"molar_volume": 74,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Ettringite",
"composition": "6 Ca[2+], 2 Al(OH)4[-], 3 SO4[2-], 4 HO[-], 26 H2O",
"log_k": -44.9,
"molar_volume": 707,
"references": ["Lothenbach2008","Matschei2007"]
},
{
"label": "Thaumasite",
"composition": "6 Ca[2+], 2 SiO(OH)3[-], 2 SO4[2-], 2 CO3[2-], 2 HO[-], 26 H2O",
"log_k": -49.4,
"molar_volume": 663,
"references": ["Schmidt2008"]
},
// Anhydrous
{
"label": "Calcite",
"composition": "Ca[2+], HCO3[-], -H[+]",
"log_k": 1.8490,
"molar_volume": 37,
"references": ["Hummel2002"]
},
{
"label": "SiO2,am",
"composition": "SiO(OH)3[-], - H2O, - HO[-]",
"log_k": 1.476,
"molar_volume": 29,
"references": ["Lothenbach2008"]
},
// Others
{
"label": "Kaolinite",
"composition": "2 Al[3+], 2 Si(OH)4, H2O, -6 H[+]",
"log_k": 7.4350,
"flag_kinetic": 1,
"references": ["Hummel2002"]
},
{
"label": "Gibbsite",
"composition": "Al[3+], 3 H2O, -3 H[+]",
"log_k": 7.7561,
"flag_kinetic": 1,
"references": ["Hummel2002"]
},
{
"label": "C3S",
"composition": "3 Ca[2+], SiO(OH)3[-], H2O, -5H[+]",
"log_k": -22.0,
"flag_kinetic": 1,
"molar_volume": 73,
"references": ["Nicoleau2013"]
},
{
"label": "C2S",
"composition": "2 Ca[2+], SiO(OH)3[-], -3H[+]",
"log_k": -17.4,
"molar_volume": 52,
"flag_kinetic": 1,
"references": ["Nicoleau2013"]
},
{
"label": "C3A",
"composition": "3 Ca[2+], 4 HO[-], -6 H2O, 2 Al(OH)4[-]",
"log_k": 50,
"molar_volume": 89,
"flag_kinetic": 1
},
{
"label": "Anhydrite",
"composition": "Ca[2+], SO4[2-]",
"log_k": -4.3575,
"flag_kinetic": 1,
"molar_volume": 46,
"references": ["Lothenbach2008","Matschei2007"]
}
],
"Gas" : [
{
"label": "CO2(g)",
"composition": "CO2",
"log_k": -1.468
}
],
"References" : [
{
"key": "Hummel2002",
"description": "Hummel W., Berner U., Curti E., Pearson F.J. & Thoenen T. (2002): Nagra/PSI Chemical Thermodynamic Data Base 01/01. Universal Publishers/uPUBLISH.com USA, available from: http://www.upublish.com/books/hummel.htm. Also issued as Nagra Technical Report NTB 02-16, Nagra, Wettingen, Switzerland."
},
{
"key": "Pearson1991",
"description": "Pearson F.J. & Berner U. (1991): Nagra Thermochemical Data Base I. Core Data. Nagra Technical Report NTB 91-17, Nagra, Wettingen, Switzerland."
},
{
"key": "Pearson1992",
"description": " Pearson F.J., Berner U. & Hummel W. (1992): Nagra Thermochemical Data Base II. Supplemental Data 05/92. Nagra Technical Report NTB 91-18, Nagra, Wettingen, Switzerland."
},
{
"key": "Matschei2007",
"description": "Matschei, Thomas, Lothenbach, Barbara, Glasser, Fredrik P.: Thermodynamic properties of Portland cement hydrates in the system CaO–Al2O3–SiO2–CaSO4–CaCO3–H2O, Cement and Concrete Research 37(10), 1379–1410, 2007"
},
{
"key": "Lothenbach2008",
"description": "Lothenbach, Barbara, Matschei, Thomas, Möschner, Göril, Glasser, Fred P.: Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement, Cement and Concrete Research 38(1), 1–18, 2008"
},
{
"key": "Schmidt2008",
"description": "Schmidt, Thomas, Lothenbach, Barbara, Romer, Michael, Scrivener, Karen, Rentsch, Daniel, Figi, Renato: A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research 38(3), 337–349, 2008"
},
{
"key": "Nicoleau2013",
"description": "Nicoleau, L., Nonat, A., Perrey, D.: The di- and tricalcium silicate dissolutions, Cement and Concrete Research 47(0), 14–30, 2013"
}
]
}
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