diff --git a/data/CMakeLists.txt b/data/CMakeLists.txt index a120ffe..2641896 100644 --- a/data/CMakeLists.txt +++ b/data/CMakeLists.txt @@ -1,20 +1,18 @@ # Databases # ---------- set(DATABASE_LIST - specmicp_database.js - cemdata_specmicp.js - cemdata.js - momas_benchmark.js + cemdata.yaml + momas_benchmark.yaml ) add_custom_target(data SOURCES ${DATABASE_LIST}) # for the tests file(INSTALL ${DATABASE_LIST} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) # true install install(FILES ${DATABASE_LIST} DESTINATION ${SHARE_INSTALL_DIR}/database ) diff --git a/data/cemdata.js b/data/cemdata.yaml similarity index 95% rename from data/cemdata.js rename to data/cemdata.yaml index 1ed219d..3f3f2c6 100644 --- a/data/cemdata.js +++ b/data/cemdata.yaml @@ -1,1321 +1,1336 @@ -// 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": "0.2.1" - }, - "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+]" - } - ], - "Basis": [ +# 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: "0.3.0" + + +# 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 + "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 } } - ], - "Aqueous": [ +] + +# 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 } } - ], - "Minerals": [ - //cemdata14 + ] + + +# Solid phases +# ============ +Minerals: +[ + # cemdata14 { "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": "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": "Fe-Ettringite", "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", "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", "composition": "3 Ca[2+], 2 Al(OH)4[-], 4 HO[-]", "log_k": -20.50, "molar_volume": 150, "references": ["Lothenbach2012"] }, { "label": "C3ASO_41H5_18", "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", "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", "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", "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", "composition": "3 Ca[2+], 2 Al(OH)4[-], 1.34 SiO(OH)3[-], 2.66 HO[-], -4.02 H2O", "log_k": -34.20, "molar_volume": 142, "references": ["Dilnesa2014a"] }, { "label": "C4AH19", "composition": "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 12 H2O", "log_k": -25.45, "molar_volume": 371, "references": ["Lothenbach2012"] }, { "label": "C4AH13", "composition": "4 Ca[2+], 2 Al(OH)4[-], 6 HO[-], 6 H2O", "log_k": -25.00, "molar_volume": 274, "references": ["Lothenbach2012"] }, { "label": "C2AH7_5", "composition": "2 Ca[2+], 2 Al(OH)4[-], 2 HO[-], 2.5 H2O", "log_k": -13.80, "molar_volume": 180, "references": ["Lothenbach2012"] }, { "label": "CAH10", "composition": "Ca[2+], 2 Al(OH)4[-], 6 H2O", "log_k": -7.60, "molar_volume": 193, "references": ["Lothenbach2012"] }, { "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": "Friedels_salt", "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", "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", "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", "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", "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", "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", "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", "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", "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", "composition": "Ca[2+], SO4[2-]", "log_k": -4.3575, "flag_kinetic": 1, "molar_volume": 46, "references": ["Lothenbach2008","Matschei2007"] }, { "label": "Gypsum", "composition": "Ca[2+], SO4[2-], 2 H2O", "log_k": -4.5809, "molar_volume": 74, "references": ["Lothenbach2008","Matschei2007"] }, { "label": "hemihydrate", "composition": "Ca[2+], SO4[2-], 0.5 H2O", "log_k": -3.59, "molar_volume": 62, "flag_kinetic": 1, "references": ["Garvin1987"] }, { "label": "Syngenite", "composition": "2.00 K[+], Ca[2+], 2.00 SO4[2-], H2O", "log_k": -7.20, "molar_volume": 128, "references": ["Lothenbach2006", "Corazza1967"] }, { "label": "Gibbsite", "composition": "Al(OH)4[-], -HO[-]", "log_k": -1.12, "molar_volume": 32, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Al(OH)3(mic)", "composition": "Al(OH)4[-], -HO[-]", "log_k": -0.67, "molar_volume": 32, "references": ["Lothenbach2012"] }, { "label": "FeOOH(mic)", "composition": "Fe(OH)4[-], -HO[-], -2.0 H2O", "log_k": -5.6, "molar_volume": 21, "references": ["Dilnesa2014"] }, { "label": "Portlandite", "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"] }, - // Hydrates + # Hydrates { "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": "Goethite", "composition": "Fe[3+], -3.00 H[+], 2.00 H2O", "log_k": -1.0000, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Melanterite", "composition": "Fe[2+], SO4[2-], 7.00 H2O", "log_k": -2.2093, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Brucite", "composition": "Mg[2+], 2.00 H2O, -2.00 H[+]", "log_k": 16.84, "molar_volume": 25, "flag_kinetic": 1, "references": ["Hummel2002"] }, - // Anhydrous + # Anhydrous { "label": "Calcite", "composition": "Ca[2+], HCO3[-], -H[+]", "log_k": 1.8490, "molar_volume": 37, "references": ["Hummel2002"] }, - // Others + # Others { "label": "Fe(cr)", "composition": "Fe[2+], 2.00 E[-]", "log_k": 13.8229, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Siderite", "composition": "Fe[2+], HCO3[-], -H[+]", "log_k": -0.5612, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "FeCO3(pr)", "composition": "Fe[2+], HCO3[-], -H[+]", "log_k": -0.1211, "references": ["Hummel2002"] }, { "label": "Hematite", "composition": "2.00 Fe[3+], 3.00 H2O, -6.00 H[+]", "log_k": 1.1200, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Pyrite", "composition": "Fe[2+], 2.00 HS[-], -2.00 H[+], -2.00 E[-]", "log_k": -18.500, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Troilite", "composition": "Fe[2+], 1.00 HS[-], -1.00 H[+]", "log_k": -5.3100, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "label": "Magnetite", "composition": "Fe[2+], 4.00 H2O, -8.00 H[+], 2.00 Fe[3+]", "log_k": 10.0200, "flag_kinetic": 1, "references": ["Hummel2002"] }, { "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": "C4AF", "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 + # oxyde { "label": "CaO(ox)", "composition": "Ca[2+], H2O, -2.00 H[+]", "log_k": 50, "flag_kinetic": 1 }, { "label": "MgO(ox)", "composition": "Mg[2+], H2O, -2.00 H[+]", "log_k": 50, "flag_kinetic": 1 }, { "label": "SiO2(ox)", "composition": "Si(OH)4, -2.00 H2O", "log_k": 50, "flag_kinetic": 1 }, { "label": "Al2O3(ox)", "composition": "2.00 Al[3+], 3 H2O, -6.00 H[+]", "log_k": 50, "flag_kinetic": 1 }, { "label": "SO3(ox)", "composition": "SO4[2-], -H2O, +2 H[+]", "log_k": 50, "flag_kinetic": 1 }, { "label": "Fe2O3(ox)", "composition": "2.00 Fe[3+], 3 H2O, -6.00 H[+]", "log_k": 50, "flag_kinetic": 1 }, { "label": "Na2O(ox)", "composition": "2.00 Na[+], - H2O, 2.00 HO[-]", "log_k": 50, "flag_kinetic": 1 }, { "label": "K2O(ox)", "composition": "2.00 K[+], - H2O, 2.00 HO[-]", "log_k": 50, "flag_kinetic": 1 } - ], - "Gas" : [ +] + +# 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 +# ========== +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[-]" } - ], - "References" : [ + ] + +# 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": "Möschner, G., Lothenbach, B., Rose, J., Ulrich, A., Figi, R., Kretzschmar R. (2008) Solubility of Fe-ettringite (Ca6[Fe(OH)6]2(SO4)3.26H2O), Geochimica et Cosmochimica Acta 72(1), 1-18." }, { "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 (2006), Thermodynamic modelling of the hydration of Portland cement. Cement and Concrete Research 36, 209-226." }, { "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." } - ] -} +] + diff --git a/data/cemdata_specmicp.js b/data/cemdata_specmicp.js deleted file mode 100644 index c8c7881..0000000 --- a/data/cemdata_specmicp.js +++ /dev/null @@ -1,603 +0,0 @@ -// 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": { - "name": "Simplified CEMDATAO7", - "version": "0.0.5" - }, -"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": "Cl", - "component": "Cl[-]" -}, -{ - "element": "Na", - "component": "Na[+]" -}, -{ - "element": "Si", - "component": "Si(OH)4" -}, -{ - "element": "S", - "component": "SO4[2-]" -}, -{ - "element": "K", - "component": "K[+]" -} -], - "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": "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 - } - } - - ], - "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 - } - } - - ], - "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": "Möschner, G., Lothenbach, B., Rose, J., Ulrich, A., Figi, R., Kretzschmar R. (2008) Solubility of Fe-ettringite (Ca6[Fe(OH)6]2(SO4)3.26H2O), Geochimica et Cosmochimica Acta 72(1), 1-18." - }, - { - "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" - } - - ] -} diff --git a/data/momas_benchmark.js b/data/momas_benchmark.yaml similarity index 90% rename from data/momas_benchmark.js rename to data/momas_benchmark.yaml index 4dc596b..01bbecb 100644 --- a/data/momas_benchmark.js +++ b/data/momas_benchmark.yaml @@ -1,153 +1,153 @@ -// This is the database for the gdr MoMas reactive transport benchmark -// The database was manually extracted from the reference by F. Georget. -// (See the reference section) -// -// Note : Our definition of the equilibrium constant is the inverse of -// the one given in the reference. +# This is the database for the gdr MoMas reactive transport benchmark +# The database was manually extracted from the reference by F. Georget. +# (See the reference section) +# +# Note : Our definition of the equilibrium constant is the inverse of +# the one given in the reference. { "Metadata": { "name": "Momas Benchmark database", "version": "1.2" }, "Elements": [ { "element": "H2O", "component": "H2O" }, { "element": "E[-]", "component": "E[-]" }, { "element": "X1", "component": "X1" }, { "element": "X2", "component": "X2" }, { "element": "X3", "component": "X3" }, { "element": "X4", "component": "X4" }, { "element": "X5", "component": "X5" } ], "Basis": [ { "label": "H2O", - "molar_mass": 18.015 // g/mol + "molar_mass": 18.015 # g/mol }, { "label": "E[-]", "molar_mass": 0.00 }, { "label": "X1", "molar_mass": 1.0 }, { "label": "X2", "molar_mass": 1.0 }, { "label": "X3", "molar_mass": 1.0 }, { "label": "X4", "molar_mass": 1.0 }, { "label": "X5", "molar_mass": 1.0 } ], "Aqueous": [ { "label": "C1", "composition": "-X2", "log_k": 12 }, { "label": "C2", "composition": "X2, X3", "log_k": 0.0 }, { "label": "C3", "composition": "-X2, X4", "log_k": 0.0 }, { "label": "C4", "composition": "-4 X2, X3, 3 X4", "log_k": 1 }, { "label": "C5", "composition": "4 X2, 3 X3, 1 X4", "log_k": -35 }, { "label": "C6", "composition": "10 X2, 3 X3", "log_k": -32 }, { "label": "C7", "composition": "-8 X2, 2 X4", "log_k": 4 } ], "Sorbed": [ { "label": "CS1", "composition": "3 X2, X3", "nb_sites_occupied": 1, "log_k": -6.0 }, { "label": "CS2", "composition": "-3 X2, X4", "nb_sites_occupied": 2, "log_k": 1.0 } ], "Minerals": [ { "label": "CP1", "composition": "3 X2, X3", "log_k": 9.0969, "molar_volume": 1.0 }, { "label": "CP2", "composition": "X2, X5", "log_k": -1.30, "molar_volume": 1.0 }, { "label": "Cc", "composition": "-3 X2, X4", "log_k": 1.0, "molar_volume": 1.0, "flag_kinetic": 1 } ], "References" : [ { "key": "Carrayrou2010", "description": "Carrayrou, Jérôme, Kern, Michel, Knabner, Peter: Reactive transport benchmark of MoMaS, Computational Geosciences 14(3), Springer Netherlands, 385–392, 2010" } ] } diff --git a/data/specmicp_database.js b/data/specmicp_database.js deleted file mode 100644 index a69df4b..0000000 --- a/data/specmicp_database.js +++ /dev/null @@ -1,253 +0,0 @@ -{ - "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 - } - ] -} -