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specmicp/data/cemdata.yaml
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# This is a manual and partial translation of the CEMDATA14 database based on the PSI/Nagra databse (see references below)
# 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.
#
# Warning : The C-S-H model is from the CEMDATA2007 database
# (i.e. : Jennite/tobermorite)
---
Metadata:
name: "CEMDATA14"
version: "0.3.3"
# version is custom version from specmicp
# changelog :
# - 0.3.3 : more compounds
# - 0.3.2 : formula checking
# - 0.3.1 : yaml format
# Elements
# ========
Elements:
- element: "O"
component: "H2O"
- element: "E"
component: "E[-]"
- element: "H"
component: "H[+]"
- element: "Al"
component: "Al[3+]"
- element: "C"
component: "HCO3[-]"
- element: "Ca"
component: "Ca[2+]"
- element: "Fe"
component: "Fe[2+]"
- element: "Cl"
component: "Cl[-]"
- element: "Na"
component: "Na[+]"
- element: "Si"
component: "Si(OH)4"
- element: "S"
component: "SO4[2-]"
- element: "K"
component: "K[+]"
- element: "N"
component: "NO3[-]"
- element: "Mg"
component: "Mg[2+]"
# Components
# ==========
Basis:
- label: "H2O"
molar_mass: 18.015 # g/mol
- label: "E[-]"
molar_mass: 0.00
- 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: "Fe[2+]"
molar_mass: 55.845
activity:
a: 5.08
b: 0.16
- 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
- label: "K[+]"
molar_mass: 39.098
activity:
a: 3.71
b: 0.0
- label: "NO3[-]"
molar_mass: 62.004
activity:
a: 3.00
b: 0.0
- label: "Mg[2+]"
molar_mass: 24.305
activity:
a: 5.46
b: 0.22
# Secondary aqueous species
# =========================
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: "KOH"
composition: "K[+], H2O, -H[+]"
log_k: 14.460
activity:
a: 0.00
b: 0.10
- label: "KSO4[-]"
composition: "K[+], SO4[2-]"
log_k: -0.85
activity:
a: 4.00
b: 0.00
- 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
- label: "N2(aq)"
composition: "2.0 NO3[-], 12.0 H[+], -6.0 H2O, +10.0 E[-]"
log_k: -207.2676
activity:
a: 0.00
b: 0.10
- label: "NH4[+]"
composition: "NO3[-], 10.0H[+], -3.0 H2O, +8.0 E[-]"
log_k: 119.1372
activity:
a: 4.00
b: 0.00
- label: "NH3"
composition: "NH4[+], -H[+]"
log_k: 9.2370
activity:
a: 0.00
b: 0.10
- label: "O2(aq)"
composition: "2 H2O, -4.0 H[+], -4 E[-]"
log_k: 85.9862
activity:
a: 0.00
b: 0.10
- label: "H2(aq)"
composition: "2 H[+], 2 E[-]"
log_k: 3.105
activity:
a: 0.00
b: 0.10
- label: "Fe[3+]"
composition: "Fe[2+], -E[-]"
log_k: 13.02
activity:
a: 9.00
b: 0.00
- label: "Fe(OH)2[+]"
composition: "Fe[3+], -2.00 H[+], +2.00 H2O"
log_k: 5.6700
activity:
a: 4.00
b: 0.00
- label: "Fe(OH)3"
composition: "Fe[3+], -3.00 H[+], +3.00 H2O"
log_k: 12.5600
activity:
a: 0.00
b: 0.10
- label: "Fe(OH)4[-]"
composition: "Fe[3+], -4.00 H[+], +4.00 H2O"
log_k: 21.6000
activity:
a: 4.00
b: 0.00
- label: "Fe2(OH)2[4+]"
composition: "2.00 Fe[3+], -2.00 H[+], +2.00 H2O"
log_k: 2.9500
activity:
a: 4.00
b: 0.00
- label: "Fe3(OH)4[5+]"
composition: "3.00 Fe[3+], -4.00 H[+], +4.00 H2O"
log_k: 6.3000
activity:
a: 9.00
b: 0.00
- label: "FeOH[+]"
composition: "Fe[2+], H2O, - H[+]"
log_k: 9.5000
activity:
a: 4.00
b: 0.00
- label: "FeOH[2+]"
composition: "Fe[3+], H2O, - H[+]"
log_k: 2.1900
activity:
a: 4.00
b: 0.00
- label: "Fe(SO4)2[-]"
composition: "Fe[3+], 2 SO4[2-]"
log_k: -5.3800
activity:
a: 4.00
b: 0.00
- label: "FeHSO4[2+]"
composition: "Fe[3+], H[+], SO4[2-]"
log_k: -4.4680
activity:
a: 4.00
b: 0.00
- label: "FeHSO4[+]"
composition: "Fe[2+], H[+], SO4[2-]"
log_k: -3.0680
activity:
a: 4.00
b: 0.00
- label: "FeSO4[+]"
composition: "Fe[3+], SO4[2-]"
log_k: -4.0400
activity:
a: 4.00
b: 0.00
- label: "FeSO4"
composition: "Fe[2+], SO4[2-]"
log_k: -2.2500
activity:
a: 0.00
b: 0.10
- label: "FeCl[+]"
composition: "Fe[2+], Cl[-]"
log_k: -0.14
activity:
a: 4.00
b: 0.00
- label: "FeCl[2+]"
composition: "Fe[3+], Cl[-]"
log_k: -1.48
activity:
a: 4.00
b: 0.00
- label: "FeCl2[+]"
composition: "Fe[3+], 2.00 Cl[-]"
log_k: -2.13
activity:
a: 4.00
b: 0.00
- label: "FeCl3"
composition: "Fe[3+], 3.00 Cl[-]"
log_k: -1.1300
activity:
a: 0.00
b: 0.10
- label: "FeCO3"
composition: "Fe[2+], HCO3[-], -H[+]"
log_k: 5.9490
activity:
a: 0.00
b: 0.10
- label: "FeSiO(OH)3[2+]"
composition: "Fe[3+], SiO(OH)3[-]"
log_k: -9.70
activity:
a: 4.00
b: 0.00
- label: "HS[-]"
composition: "SO4[2-], 9.00 H[+], 8 E[-], -4 H2O"
log_k: -33.6900
activity:
a: 3.50
b: 0.00
- label: "S[2-]"
composition: "HS[-], - H[+]"
log_k: 19.00
activity:
a: 5.00
b: 0.00
- label: "H2S(aq)"
composition: "HS[-], H[+]"
log_k: -6.9900
activity:
a: 0.00
b: 0.10
- label: "S2O3[2-]"
composition: "2.00 SO4[2-], 10.00 H[+], 8.00 E[-], -5.00 H2O"
log_k: -38.0145
activity:
a: 4.00
b: 0.00
- label: "MgCO3"
composition: "Mg[2+], - H[+], HCO3[-]"
log_k: 7.3492
activity:
a: 0.00
b: 0.10
- label: "MgHCO3[+]"
composition: "Mg[2+], HCO3[-]"
log_k: -1.0682
activity:
a: 4.00
b: 0.00
- label: "MgOH[+]"
composition: "Mg[2+], HO[-]"
log_k: 11.4400
activity:
a: 4.00
b: 0.00
- label: "MgSO4"
composition: "Mg[2+], SO4[2-]"
log_k: -2.3700
activity:
a: 0.00
b: 0.10
- label: "MgSiO(OH)3[+]"
composition: "Mg[2+], SiO(OH)3[-]"
log_k: -1.500
activity:
a: 4.00
b: 0.00
- label: "MgSiO2(OH)2"
composition: "Mg[2+], SiO2(OH)2[2-]"
log_k: -5.700
activity:
a: 0.00
b: 0.10
# Solid phases
# ===========
Minerals:
# CEMDATA14
# ----------
- label: "Ettringite"
formula: Ca6Al2(SO4)3(OH)12:26H2O
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: "Tricarboaluminate"
formula: Ca6Al2(CO3)3(OH)12:26H2O
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: "Fe-Ettringite"
formula: Ca6Fe2(SO4)3(OH)12:26H2O
composition: "6.00 Ca[2+], 2.00 Fe(OH)4[-], 3.00 SO4[2-], 4.00 HO[-], 26.00 H2O"
molar_volume: 717
log_k: -44.0
references: ["Moschner2008", "Lothenbach2008"]
- label: "Thaumasite"
formula: Ca3(SiO3)(SO4)(CO3):15H2O
composition: "3.00 Ca[2+], SiO(OH)3[-], SO4[2-], CO3[2-], HO[-], 13 H2O"
log_k: -24.75
molar_volume: 330
references: ["Matschei2014"]
- label: "C3AH6"
formula: Ca3Al2(OH)12
composition: "3 Ca[2+], 2 Al(OH)4[-], 4 HO[-]"
log_k: -20.50
molar_volume: 150
references: ["Lothenbach2012"]
- label: "C3ASO_41H5_18"
formula: Ca3Al2(SiO4)0.41(OH)10.36
composition: "3 Ca[2+], 2 Al(OH)4[-], 0.41 SiO(OH)3[-], 3.59 HO[-], -1.23 H2O"
log_k: -25.35
molar_volume: 146
references: ["Dilnesa2014a"]
- label: "C3ASO_84H4_32"
formula: Ca3Al2(SiO4)0.84(OH)8.64
composition: "3 Ca[2+], 2 Al(OH)4[-], 0.84 SiO(OH)3[-], 3.16 HO[-], -2.52 H2O"
log_k: -26.70
molar_volume: 142
references: ["Dilnesa2014a"]
- label: "C3FH6"
formula: Ca3Fe2(OH)12
composition: "3.00 Ca[2+], 2.00 Fe(OH)4[-], 4.00 HO[-]"
log_k: -26.30
molar_volume: 155
references: ["Dilnesa2014a"]
- label: "C3FSO_84H4_32"
formula: Ca3Fe2(SiO4)0.84(OH)8.64
composition: "3 Ca[2+], 2 Fe(OH)4[-], 0.84 SiO(OH)3[-], 3.16 HO[-], -2.52 H2O"
log_k: -32.50
molar_volume: 149
references: ["Dilnesa2014a"]
- label: "C3FS1_34H3_32"
formula: Ca3Fe2(SiO4)1.34(OH)6.64
composition: "3 Ca[2+], 2 Fe(OH)4[-], 1.34 SiO(OH)3[-], 2.66 HO[-], -4.02 H2O"
log_k: -34.20
molar_volume: 142
references: ["Dilnesa2014a"]
- label: "C4AH19"
formula: Ca4Al2(OH)14:12H2O
composition: "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 12 H2O"
log_k: -25.45
molar_volume: 371
references: ["Lothenbach2012"]
- label: "C4AH13"
formula: Ca4Al2(OH)14:6H2O
composition: "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 6 H2O"
log_k: -25.00
molar_volume: 274
references: ["Lothenbach2012"]
- label: "C2AH7_5"
formula: Ca2Al2(OH)10:2.5H2O
composition: "2 Ca[2+], 2 Al(OH)4[-], 2 HO[-], 2.5 H2O"
log_k: -13.80
molar_volume: 180
references: ["Lothenbach2012"]
- label: "CAH10"
formula: CaAl2(OH)8:6H2O
composition: "Ca[2+], 2 Al(OH)4[-], 6 H2O"
log_k: -7.60
molar_volume: 193
references: ["Lothenbach2012"]
- label: "Monosulfoaluminate"
formula: Ca4Al2(SO4)(OH)12:6H2O
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"
formula: Ca4Al2(CO3)(OH)12:5H2O
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"
formula: Ca4Al2(CO3)0.5(OH)13:5.5H2O
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"
formula: Ca2Al2SiO2(OH)10:3H2O
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: "Friedels_salt"
formula: Ca4Al2Cl2(OH)12:4H2O
composition: "4.0 Ca[2+], 2.0 Al(OH)4[-], 2.0 Cl[-], 4.0 HO[-], 4.0 H2O"
log_k: -27.27
molar_volume: 272
references: ["Balonis2010"]
- label: "Kuzels_salt"
formula: Ca4Al2Cl(SO4)0.5(OH)12:6H2O
composition: "4.00 Ca[2+], 2.00 Al(OH)4[-], Cl[-], 0.5 SO4[2-], 4.0 HO[-], 6.0 H2O"
log_k: -28.53
molar_volume: 289
references: ["Balonis2010"]
- label: "C4FH13"
formula: Ca4Fe2(OH)14:6H2O
composition: "4.00 Ca[2+], 2.00 Fe(OH)4[-], 6.00 HO[-], 6.00 H2O"
log_k: -30.75
molar_volume: 286.00
references: ["Lothenbach2008"]
- label: "Fe-Monosulfate"
formula: Ca4Fe2(SO4)(OH)12:6H2O
composition: "4 Ca[2+], 2 Fe(OH)4[-], SO4[2-], 4 HO[-], 6 H2O"
log_k: -31.57
molar_volume: 321
references: ["Dilnesa2012"]
- label: "Fe-Monocarbonate"
formula: Ca4Fe2(CO3)(OH)12:6H2O
composition: "4 Ca[2+], 2 Fe(OH)4[-], CO3[2-], 4 HO[-], 6 H2O"
log_k: -34.59
molar_volume: 292
references: ["Dilnesa2011"]
- label: "Fe-Hemicarbonate"
formula: Ca4Fe2(CO3)0.5(OH)13:3.5H2O
composition: "4 Ca[2+], 2 Fe(OH)4[-], 0.5 CO3[2-], 5 HO[-], 3.5 H2O"
log_k: -30.83
molar_volume: 273
references: ["Dilnesa2011"]
- label: "M4AH10"
formula: Mg4Al2(OH)14:3H2O
composition: "4.00 Mg[2+], 2.00 Al(OH)4[-], 6.00 HO[-], 3.00 H2O"
log_k: -56.02
molar_volume: 220
references: ["Lothenbach2008", "Lothenbach2006"]
- label: "0_5_M6ACbH13"
formula: Mg3Al(OH)8(CO3)0.5:2.5H2O
composition: "3.00 Mg[2+], Al(OH)4[-], 0.5 CO3[2-], 4.00 HO[-], 2.50 H2O"
log_k: -33.29
molar_volume: 115
references: ["Rozov2011"]
- label: "0_5_M6FCbH13"
formula: Mg3Fe(OH)8(CO3)0.5:2.5H2O
composition: "3.00 Mg[2+], Fe(OH)4[-], 0.5 CO3[2-], 4.00 HO[-], 2.50 H2O"
log_k: -33.64
molar_volume: 119
references: ["Rozov2011"]
- label: "Anhydrite"
formula: CaSO4
composition: "Ca[2+], SO4[2-]"
log_k: -4.3575
flag_kinetic: 1
molar_volume: 46
references: ["Lothenbach2008","Matschei2007"]
- label: "Gypsum"
formula: CaSO4:2H2O
composition: "Ca[2+], SO4[2-], 2 H2O"
log_k: -4.5809
molar_volume: 74
references: ["Lothenbach2008","Matschei2007"]
- label: "hemihydrate"
formula: CaSO4:0.5H2O
composition: "Ca[2+], SO4[2-], 0.5 H2O"
log_k: -3.59
molar_volume: 62
flag_kinetic: 1
references: ["Garvin1987"]
- label: "Syngenite"
formula: K2Ca(SO4)2:H2O
composition: "2.00 K[+], Ca[2+], 2.00 SO4[2-], H2O"
log_k: -7.20
molar_volume: 128
references: ["Lothenbach2006", "Corazza1967"]
- label: "Gibbsite"
formula: Al(OH)3
composition: "Al(OH)4[-], -HO[-]"
log_k: -1.12
molar_volume: 32
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Al(OH)3(mic)"
formula: Al(OH)3
composition: "Al(OH)4[-], -HO[-]"
log_k: -0.67
molar_volume: 32
references: ["Lothenbach2012"]
- label: "FeOOH(mic)"
composition: "Fe(OH)4[-], -HO[-], -1.0 H2O"
log_k: -5.6
molar_volume: 21
references: ["Dilnesa2014"]
- label: "Portlandite"
formula: Ca(OH)2
composition: "Ca[2+], +2 HO[-]"
log_k: -5.2
molar_volume: 33
references: ["Hummel2002"]
- label: "SiO2(am)"
composition: "SiO(OH)3[-], - H2O, - HO[-]"
log_k: 1.476
molar_volume: 29
references: ["Lothenbach2008"]
# C-S-H model
# -----------
- label: "CSH,jennite"
formula: (CaO)1.6667(SiO2):2.11H2O
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"
formula: (CaO)0.8333(SiO2):1.3333H2O
composition: "0.8333 Ca[2+], 0.6666 HO[-], SiO(OH)3[-], -0.5 H2O"
log_k: -8.00
molar_volume: 59
references: ["Lothenbach2008"]
- label: "Goethite"
formula: FeOOH
composition: "Fe[3+], -3.00 H[+], 2.00 H2O"
log_k: -1.0000
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Melanterite"
formula: FeSO4:7H2O
composition: "Fe[2+], SO4[2-], 7.00 H2O"
log_k: -2.2093
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Brucite"
formula: Mg(OH)2
composition: "Mg[2+], 2.00 H2O, -2.00 H[+]"
log_k: 16.84
molar_volume: 25
flag_kinetic: 1
references: ["Hummel2002"]
# Anhydrous
# Not from the CEMDATA database
- label: "Calcite"
formula: CaCO3
composition: "Ca[2+], HCO3[-], -H[+]"
log_k: 1.8490
molar_volume: 37
references: ["Hummel2002"]
- label: "Fe(cr)"
formula: Fe
composition: "Fe[2+], 2.00 E[-]"
log_k: 13.8229
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Siderite"
formula: FeCO3
composition: "Fe[2+], HCO3[-], -H[+]"
log_k: -0.5612
flag_kinetic: 1
references: ["Hummel2002"]
- label: "FeCO3(pr)"
formula: FeCO3
composition: "Fe[2+], HCO3[-], -H[+]"
log_k: -0.1211
references: ["Hummel2002"]
- label: "Hematite"
formula: Fe2O3
composition: "2.00 Fe[3+], 3.00 H2O, -6.00 H[+]"
log_k: 1.1200
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Pyrite"
formula: FeS2
composition: "Fe[2+], 2.00 HS[-], -2.00 H[+], -2.00 E[-]"
log_k: -18.500
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Troilite"
formula: FeS
composition: "Fe[2+], 1.00 HS[-], -1.00 H[+]"
log_k: -5.3100
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Magnetite"
formula: Fe3O4
composition: "Fe[2+], 4.00 H2O, -8.00 H[+], 2.00 Fe[3+]"
log_k: 10.0200
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Kaolinite"
formula: Al2Si2O5(OH)4
composition: "2 Al[3+], 2 Si(OH)4, H2O, -6 H[+]"
log_k: 7.4350
flag_kinetic: 1
references: ["Hummel2002"]
- label: "Gibbsite"
formula: Al(OH)3
composition: "Al[3+], 3 H2O, -3 H[+]"
log_k: 7.7561
flag_kinetic: 1
references: ["Hummel2002"]
- label: "C3S"
formula: (CaO)3(SiO2)
composition: "3 Ca[2+], SiO(OH)3[-], H2O, -5H[+]"
log_k: -22.0
flag_kinetic: 1
molar_volume: 73
references: ["Nicoleau2013"]
- label: "C2S"
formula: (CaO)2(SiO2)
composition: "2 Ca[2+], SiO(OH)3[-], -3H[+]"
log_k: -17.4
molar_volume: 52
flag_kinetic: 1
references": ["Nicoleau2013"]
- label: "C3A"
formula: (CaO)3(Al2O3)
composition: "3 Ca[2+], 4 HO[-], -6 H2O, 2 Al(OH)4[-]"
log_k: 50
molar_volume: 89
flag_kinetic: 1
- label: "C4AF"
formula: (CaO)4(Al2O3)(Fe2O3)
composition: "4.00 Ca[2+], 2.00 Fe(OH)4[-], 2.00 Al(OH)4[-], 4.00 HO[-], -10.00 H2O"
log_k: 100
molar_volume: 130
flag_kinetic: 1
# oxyde
# -----
# mainly for input
- label: "CaO(ox)"
formula: CaO
composition: "Ca[2+], H2O, -2.00 H[+]"
log_k: 50
flag_kinetic: 1
- label: "MgO(ox)"
formula: MgO
composition: "Mg[2+], H2O, -2.00 H[+]"
log_k: 50
flag_kinetic: 1
- label: "SiO2(ox)"
formula: SiO2
composition: "Si(OH)4, -2.00 H2O"
log_k: 50
flag_kinetic: 1
- label: "Al2O3(ox)"
formula: Al2O3
composition: "2.00 Al[3+], 3 H2O, -6.00 H[+]"
log_k: 50
flag_kinetic: 1
- label: "SO3(ox)"
formula: SO3
composition: "SO4[2-], -H2O, +2 H[+]"
log_k: 50
flag_kinetic: 1
- label: "Fe2O3(ox)"
formula: Fe2O3
composition: "2.00 Fe[3+], 3 H2O, -6.00 H[+]"
log_k: 50
flag_kinetic: 1
- label: "Na2O(ox)"
formula: Na2O
composition: "2.00 Na[+], - H2O, 2.00 HO[-]"
log_k: 50
flag_kinetic: 1
- label: "K2O(ox)"
formula: K2O
composition: "2.00 K[+], - H2O, 2.00 HO[-]"
log_k: 50
flag_kinetic: 1
# Gas
# =========
Gas :
- label: "CO2(g)"
composition: "CO2"
log_k: -1.468
- label: "N2(g)"
composition: "N2(aq)"
log_k: -3.1864
- label: "O2(g)"
composition: "O2(aq)"
log_k: -2.8944
- label: "H2(g)"
composition: "H2(aq)"
log_k: -3.1056
- label: "H2S(g)"
composition: "H2S(aq)"
log_k: -8.0100
# Compounds
# ==========
Compounds :
- label: "NaCl"
composition: "Na[+], Cl[-]"
- label: "NaOH"
composition: "Na[+], HO[-]"
- label: "NaNO3"
composition: "Na[+], NO3[-]"
- label: "H2CO3"
composition: "HCO3[-], H[+]"
- label: "KCl"
composition: "K[+], Cl[-]"
- label: "KOH"
composition: "K[+], HO[-]"
- label: "KNO3"
composition: "K[+], NO3[-]"
- label: "CaCl2"
composition: "Ca[2+], 2 Cl[-]"
- label: "MgCl2"
composition: "Mg[2+], 2 Cl[-]"
- label: "HCl"
composition: "H[+], Cl[-]"
- label: "Ca(OH)2"
composition: "Ca[2+], 2 HO[-]"
- label: "Na2SO4"
composition: "2 Na[+], SO4[2-]"
- label: "K2SO4"
composition: "2 K[+], SO4[2-]"
# References
# ==========
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: "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: "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: "Moschner2008"
description: >
Möschner, G., Lothenbach, B., Rose, J., Ulrich, A., Figi, R., Kretzschmar R.
Solubility of Fe-ettringite (Ca6[Fe(OH)6]2(SO4)3.26H2O),
Geochimica et Cosmochimica Acta 72(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: "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: "Nicoleau2013"
description: >
Nicoleau, L., Nonat, A., Perrey, D.
The di- and tricalcium silicate dissolutions,
Cement and Concrete Research 47(0), 14–30, 2013
- key: "Lothenbach2006"
description: >
Lothenbach, B. and F. Winnefeld
Thermodynamic modelling of the hydration of Portland cement.
Cement and Concrete Research 36, 209-226, (2006)
- key: "Corazza1967"
description: Corazza, E., Sabelli, C. (1967) Zeitschrift für Kristallographie 124, 398-408
- key: "Matschei2014"
description: >
T. Matschei and F. Glasser. Thermal stability of thaumasite.
Materials and Structures, pages 1--13, 2014.
- key: "Lothenbach2012"
description: >
B. Lothenbach, L. Pelletier-Chaignat, and F. Winnefeld.
Stability in the system CaO--Al2O3--H2O.
Cement and Concrete Research, 42(12):1621--1634, 2012.
- key: "Dilnesa2014a"
description: >
B. Z. Dilnesa, B. Lothenbach, G. Renaudin, A. Wichser, and D. Kulik.
Synthesis and characterization of hydrogarnet Ca3(AlxFe1-x)2(SiO4)y(OH)4(3−y).
Cement and Concrete Research, 59(0):96--111, 2014.
- key: "Balonis2010"
description: >
M. Balonis, B. Lothenbach, G. L. Saout, and F. P. Glasser.
Impact of chloride on the mineralogy of hydrated Portland cement systems.
Cement and Concrete Research, 40(7):1009--1022, 2010.
- key: "Dilnesa2012"
description: >
B. Z. Dilnesa, B. Lothenbach, G. Renaudin, A. Wichser, and E. Wieland.
Stability of Monosulfate in the Presence of Iron.
Journal of the American Ceramic Society, 95(10):3305--3316, 2012.
- key: "Dilnesa2011"
description: >
B. Dilnesa, B. Lothenbach, G. L. Saout, G. Renaudin, A. Mesbah, Y. Filinchuk, A. Wichser, and E. Wieland.
Iron in carbonate containing {AFm} phases.
Cement and Concrete Research, 41(3):311--323, 2011.
- key: "Rozov2011"
description: >
K. B. Rozov, U. Berner, D. A. Kulik, and L. W. Diamond.
Solubility and thermodynamic properties of carbonate-bearing hydrotalcite-pyroaurite
solid solutions with a 3:1 Mg/(Al+Fe) mole ratio.
Clays and Clay Minerals, 59(3):215--232, 2011.
- key: "Garvin1987"
description: >
D. Garvin, V. Parker, and H. White.
CODATA Thermodynamic Tables: Selections for Some Compounds of Calcium and Related Mixtures :
a Prototype Set of Tables. CODATA series on thermodynamic properties.
Springer Verlag, Berlin, 1987.
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