/
Phases.txt
421 lines (396 loc) · 40.5 KB
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Phases.txt
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# Phases and logK values for the use of the RATES library. The Phases blocks are written as PHREEQC.DAT format
# the values are collected from various sources at 0.1-100 oC at 1 bar 100-300C at Past
# other sources include phreeqc.dat, llnl.dat, thermochiemie, toughreact, etc.
# see notes
PHASES
# The following phases are from v2.0 SUPCRTBL (Zimmer et al. 2016). See updates at https://hydrogeochem.earth.indiana.edu/
Anorthite
Ca1Al2Si2O8 + 8.0000 H+ = 4.0000 H2O + 2.0000 SiO2 + 1.0000 Ca+2 + 2.0000 Al+3
-analytic -1.485885e+004 -3.859362e+000 6.925473e+005 5.656996e+003 -3.414232e+007 1.094359e-003
-Vm 100.7900
Nepheline
Na1Al1Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3
-analytic -6.772288e+003 -1.746501e+000 3.169348e+005 2.576696e+003 -1.563480e+007 4.928352e-004
-Vm 54.1900
Leucite
K1Al1Si2O6 + 4.0000 H+ = 2.0000 H2O + 1.0000 K+ + 2.0000 SiO2 + 1.0000 Al+3
-analytic -4.299896e+003 -9.762640e-001 2.172986e+005 1.608320e+003 -1.156985e+007 2.367167e-004
-Vm 88.2600
Forsterite
Mg2Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 2.0000 Mg+2
-analytic -4.970994e+003 -1.223246e+000 2.439939e+005 1.880021e+003 -1.200384e+007 3.271594e-004
-Vm 43.6600
Epidote(ordered)
Ca2Fe1Al2Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 2.0000 Al+3 + 2.0000 Ca+2 + 3.0000 SiO2 + 1.0000 Fe+3
-analytic -2.153123e+004 -5.559835e+000 1.003851e+006 8.192952e+003 -4.966254e+007 1.564147e-003
-Vm 139.2000
Wollastonite
Ca1Si1O3 + 2.0000 H+ = 1.0000 H2O + 1.0000 SiO2 + 1.0000 Ca+2
-analytic 5.252449e+002 2.616002e-001 -6.403288e+003 -2.248401e+002 -1.744838e+005 -1.135532e-004
-Vm 39.9300
Phlogopite
K1Mg3Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 1.0000 Al+3 + 3.0000 Mg+2 + 3.0000 SiO2 + 1.0000 K+
-analytic -1.276317e+004 -3.135490e+000 6.174760e+005 4.826133e+003 -3.107771e+007 8.377952e-004
-Vm 149.6400
Diopside
Ca1Mg1Si2O6 + 4.0000 H+ = 1.0000 Mg+2 + 2.0000 H2O + 2.0000 SiO2 + 1.0000 Ca+2
-analytic -9.320194e+002 -2.159163e-002 7.363868e+004 3.110598e+002 -4.546992e+006 -6.133231e-005
-Vm 66.1900
Enstatite
Mg2Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 2.0000 Mg+2
-analytic -2.824705e+003 -5.409169e-001 1.586434e+005 1.036852e+003 -8.571920e+006 9.690422e-005
-Vm 62.6200
Chrysotile
Mg3Si2O9H4 + 6.0000 H+ = 5.0000 H2O + 2.0000 SiO2 + 3.0000 Mg+2
-analytic -6.457702e+003 -1.514145e+000 3.222789e+005 2.428876e+003 -1.632034e+007 3.825833e-004
-Vm 107.4600
Talc
Mg3Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 4.0000 SiO2 + 3.0000 Mg+2
-analytic -2.148208e+003 -1.475387e-001 1.515794e+005 7.357222e+002 -9.459472e+006 -7.790612e-005
-Vm 136.6500
Hematite
Fe2O3 + 6.0000 H+ = 3.0000 H2O + 2.0000 Fe+3
-analytic -1.463490e+004 -3.990586e+000 6.515383e+005 5.611835e+003 -3.126877e+007 1.186929e-003
-Vm 30.2700
Brucite
Mg1O2H2 + 2.0000 H+ = 2.0000 H2O + 1.0000 Mg+2
-analytic -3.594082e+003 -9.624040e-001 1.653325e+005 1.376033e+003 -7.736330e+006 2.818074e-004
-Vm 24.6300
Diaspore
Al1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Al+3
-analytic -8.729425e+003 -2.388890e+000 3.898820e+005 3.349074e+003 -1.861500e+007 7.144976e-004
-Vm 17.8600
Magnesite
Mg1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Mg+2
-analytic 2.820078e+003 9.099383e-001 -1.100942e+005 -1.109264e+003 4.816883e+006 -3.275349e-004
-Vm 28.0300
Anhydrite
Ca1S1O4 = 1.0000 SO4-2 + 1.0000 Ca+2
-analytic 9.835770e+003 2.965925e+000 -4.073817e+005 -3.829436e+003 1.835113e+007 -9.989717e-004
-Vm 45.9400
Pyrite
Fe1S2 + 1.0000 H2O = 0.5000 O2 + 2.0000 HS- + 1.0000 Fe+2
-analytic 7.990927e+003 2.426724e+000 -3.481962e+005 -3.112050e+003 1.492998e+007 -8.237808e-004
-Vm 23.9400
Almandine
Fe3Al2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 3.0000 Fe+2 + 2.0000 Al+3
-analytic -1.954733e+004 -5.006388e+000 9.212098e+005 7.428192e+003 -4.556014e+007 1.397252e-003
-Vm 115.2500
Andradite
Ca3Fe2Si3O12 + 12.0000 H+ = 2.0000 Fe+3 + 6.0000 H2O + 3.0000 SiO2 + 3.0000 Ca+2
-analytic -1.305307e+004 -3.203488e+000 6.298130e+005 4.935278e+003 -3.176127e+007 8.453731e-004
-Vm 132.0400
Anthophyllite
Mg7Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 8.0000 SiO2 + 7.0000 Mg+2
-analytic -7.755448e+003 -1.221015e+000 4.671051e+005 2.793687e+003 -2.646422e+007 1.140536e-004
-Vm 265.4000
Cordierite
Mg2Al4Si5O18 + 16.0000 H+ = 8.0000 H2O + 5.0000 SiO2 + 2.0000 Mg+2 + 4.0000 Al+3
-analytic -3.129813e+004 -8.065359e+000 1.466262e+006 1.190141e+004 -7.269380e+007 2.273817e-003
-Vm 233.2200
Dawsonite
Na1Al1C1O5H2 + 3.0000 H+ = 2.0000 H2O + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 Al+3
-analytic -2.227093e+003 -4.478372e-001 1.150181e+005 8.241989e+002 -5.910886e+006 7.805897e-005
-Vm 59.502
Fayalite
Fe2Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 2.0000 Fe+2
-analytic -3.539104e+003 -8.316186e-001 1.782410e+005 1.330280e+003 -8.977947e+006 2.076720e-004
-Vm 46.3100
Fluorapatite
Ca5P3O12F1 + 3.0000 H+ = 3.0000 HPO4-2 + 1.0000 F- + 5.0000 Ca+2
-analytic 2.906406e+004 8.907085e+000 -1.192683e+006 -1.134608e+004 5.304647e+007 -3.060213e-003
-Vm 157.5600
Glaucophane
Na2Mg3Al2Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 2.0000 Al+3 + 2.0000 Na+ + 3.0000 Mg+2 + 8.0000 SiO2
-analytic -1.095624e+004 -2.133472e+000 5.956102e+005 4.028995e+003 -3.315654e+007 3.996957e-004
-Vm 259.8000
Goethite
Fe1O2H1 + 3.0000 H+ = 2.0000 H2O + 1.0000 Fe+3
-analytic -7.256759e+003 -1.978556e+000 3.226989e+005 2.782977e+003 -1.548242e+007 5.886823e-004
-Vm 20.8200
Grossular
Ca3Al2Si3O12 + 12.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 3.0000 Ca+2 + 2.0000 Al+3
-analytic -1.578034e+004 -3.969542e+000 7.543549e+005 5.984793e+003 -3.753944e+007 1.081435e-003
-Vm 125.3500
Halite
Na1Cl1 = 1.0000 Na+ + 1.0000 Cl-
-analytic 6.244800e+003 1.851478e+000 -2.624691e+005 -2.423205e+003 1.203027e+007 -6.099010e-004
-Vm 27.0200
Hydroxyapatite
Ca5P3O13H1 + 4.0000 H+ = 1.0000 H2O + 3.0000 HPO4-2 + 5.0000 Ca+2
-analytic 2.430276e+004 7.482048e+000 -9.896617e+005 -9.493973e+003 4.406586e+007 -2.584642e-003
-Vm 159.6000
Jadeite
Na1Al1Si2O6 + 4.0000 H+ = 2.0000 H2O + 2.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3
-analytic -4.382941e+003 -9.908110e-001 2.211052e+005 1.639250e+003 -1.177712e+007 2.389408e-004
-Vm 60.4000
Lizardite
Mg3Si2O9H4 + 6.0000 H+ = 5.0000 H2O + 2.0000 SiO2 + 3.0000 Mg+2
-analytic -6.396550e+003 -1.496386e+000 3.191942e+005 2.405399e+003 -1.618480e+007 3.771849e-004
-Vm 106.4500
Magnetite
Fe3O4 + 8.0000 H+ = 2.0000 Fe+3 + 4.0000 H2O + 1.0000 Fe+2
-analytic -1.744640e+004 -4.738790e+000 7.814855e+005 6.686528e+003 -3.740750e+007 1.402780e-003
-Vm 44.5200
Paragonite
Na1Al3Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 1.0000 Na+ + 3.0000 Al+3
-analytic -1.978114e+004 -5.113321e+000 9.188616e+005 7.527118e+003 -4.572623e+007 1.446902e-003
-Vm 132.1100
Prehnite
Ca2Al2Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 3.0000 SiO2 + 2.0000 Ca+2 + 2.0000 Al+3
-analytic -1.428968e+004 -3.583851e+000 6.814732e+005 5.416285e+003 -3.416614e+007 9.762271e-004
-Vm 140.2600
Pyrophyllite
Al2Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 4.0000 SiO2 + 2.0000 Al+3
-analytic -8.979387e+003 -2.082858e+000 4.440759e+005 3.366644e+003 -2.368590e+007 5.204115e-004
-Vm 128.0400
Riebeckite
Na2Fe5Si8O24H2 + 14.0000 H+ = 8.0000 H2O + 3.0000 Fe+2 + 8.0000 SiO2 + 2.0000 Fe+3 + 2.0000 Na+
-analytic -6.062579e+003 -7.735630e-001 3.726955e+005 2.147128e+003 -2.280767e+007 -1.756262e-005
-Vm 274.9000
Mg-Staurolite
Mg4Al18Si7.5O48H4 + 62.0000 H+ = 33.0000 H2O + 7.5000 SiO2 + 4.0000 Mg+2 + 18.0000 Al+3
-analytic -1.550444e+005 -4.167084e+001 7.038549e+006 5.931930e+004 -3.398324e+008 1.224831e-002
-Vm 442.6000
Tremolite
Ca2Mg5Si8O24H2 + 14.0000 H+ = 5.0000 Mg+2 + 8.0000 H2O + 8.0000 SiO2 + 2.0000 Ca+2
-analytic -3.962784e+003 -1.779708e-001 2.963244e+005 1.338871e+003 -1.843264e+007 -2.041457e-004
-Vm 272.7000
Zoisite
Ca2Al3Si3O13H1 + 13.0000 H+ = 7.0000 H2O + 3.0000 SiO2 + 2.0000 Ca+2 + 3.0000 Al+3
-analytic -2.294436e+004 -5.955520e+000 1.069039e+006 8.736356e+003 -5.265174e+007 1.685774e-003
-Vm 135.7500
Pyrrhotite(Monoclinic) #Pyrrhotite(TROV)
Fe0.875S1 + 0.1250 H2O + 0.7500 H+ = 0.0625 O2 + 1.0000 HS- + 0.8750 Fe+2
-analytic 3.638908e+003 1.135566e+000 -1.497977e+005 -1.423833e+003 6.491396e+006 -3.965693e-004
-Vm 17.3800
Pyrrhotite(Hexagonal) #Pyrrhotite(TROV)
Fe0.875S1 + 0.1250 H2O + 0.7500 H+ = 0.0625 O2 + 1.0000 HS- + 0.8750 Fe+2
-analytic 3.638908e+003 1.135566e+000 -1.497977e+005 -1.423833e+003 6.491396e+006 -3.965693e-004
-Vm 17.3800
Annite
K1Fe3Al1Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 1.0000 Al+3 + 3.0000 Fe+2 + 3.0000 SiO2 + 1.0000 K+
-analytic -1.063816e+004 -2.552724e+000 5.214791e+005 4.009822e+003 -2.660132e+007 6.598622e-004
-Vm 154.3200
Albite
Na1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 3.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3
-analytic -2.308219e+003 -3.289979e-001 1.390550e+005 8.231096e+002 -8.475770e+006 1.544910e-005
-Vm 100.6700
Calcite
Ca1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Ca+2
-analytic 4.764488e+003 1.443789e+000 -1.965495e+005 -1.855352e+003 8.937845e+006 -4.900053e-004
-Vm 36.8900
Quartz
Si1O2 = 1.0000 SiO2
-analytic 2.089278e+003 6.665849e-001 -8.247720e+004 -8.213385e+002 3.309389e+006 -2.253255e-004
-Vm 22.6900
Kaolinite
Al2Si2O9H4 + 6.0000 H+ = 5.0000 H2O + 2.0000 SiO2 + 2.0000 Al+3
-analytic -1.319734e+004 -3.424206e+000 6.098260e+005 5.024469e+003 -3.034324e+007 9.746169e-004
-Vm 99.3400
Microcline
K1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 1.0000 K+ + 3.0000 SiO2 + 1.0000 Al+3
-analytic -2.150755e+003 -2.958926e-001 1.301210e+005 7.649675e+002 -8.106678e+006 7.698331e-006
-Vm 108.7100
Cristobalite(High)
Si1O2 = 1.0000 SiO2
-analytic 2.128691e+003 6.751971e-001 -8.439256e+004 -8.360532e+002 3.458750e+006 -2.274252e-004
-Vm 27.4500
Gibbsite
Al1O3H3 + 3.0000 H+ = 3.0000 H2O + 1.0000 Al+3
-analytic -8.771222e+003 -2.399428e+000 3.910006e+005 3.365940e+003 -1.863244e+007 7.171320e-004
-Vm 31.9600
Dolomite
Ca1Mg1C2O6 + 2.0000 H+ = 1.0000 Mg+2 + 2.0000 HCO3- + 1.0000 Ca+2
-analytic 7.592995e+003 2.356035e+000 -3.074160e+005 -2.967791e+003 1.377927e+007 -8.182717e-004
-Vm 64.2900
Clinochlore(ordered)
Mg5Al2Si3O18H8 + 16.0000 H+ = 12.0000 H2O + 3.0000 SiO2 + 5.0000 Mg+2 + 2.0000 Al+3
-analytic -2.890049e+004 -7.520262e+000 1.341335e+006 1.101286e+004 -6.548747e+007 2.141534e-003
-Vm 211.4000
Siderite
Fe1C1O3 + 1.0000 H+ = 1.0000 HCO3- + 1.0000 Fe+2
-analytic 3.551917e+003 1.110076e+000 -1.435798e+005 -1.390261e+003 6.360966e+006 -3.883590e-004
-Vm 29.4300
Kyanite
Al2Si1O5 + 6.0000 H+ = 3.0000 H2O + 1.0000 SiO2 + 2.0000 Al+3
-analytic -1.531714e+004 -4.101815e+000 6.964020e+005 5.856658e+003 -3.382552e+007 1.201436e-003
-Vm 44.1400
Illite #from EQ3/6
K.6Mg.25Al1.8Al.5Si3.5O10(OH)2 + 8.0000 H+ = 5.0000 H2O + 2.3000 Al+3 + 0.2500 Mg+2 + 3.5000 SiO2 + 0.6000 K+
-analytic -1.390209e+004 -3.498938e+000 6.583573e+005 5.269195e+003 -3.353419e+007 9.675501e-004
-Vm 141.5800
Muscovite
K1Al3Si3O12H2 + 10.0000 H+ = 6.0000 H2O + 1.0000 K+ + 3.0000 SiO2 + 3.0000 Al+3
-analytic -1.959248e+004 -5.071798e+000 9.087989e+005 7.456923e+003 -4.528399e+007 1.436366e-003
-Vm 140.8300
As2S3(a) # 25C and 1bar only
As2S3 + 6.0000 H2O = 3.0000 HS- + 5.0000 H+ + 2.0000 H2AsO3-
log_k -63.151
Scorodite # 25C and 1bar only
Fe1As1H4O6 + 2.0000 H+ = 1.0000 Fe+3 + 2.0000 H2O + 1.0000 H2AsO4-
log_k -7.328
##############
##phases in SUPCRT92 (Johnson et al. 1992) and HDNB (Helgeson et al. 1978). In SUPCRTBL v3.0 now.
Dolomite(disordered)
CaMg(CO3)2 + 2.0000 H+ = 1.0000 Mg+2 + 2.0000 HCO3- + 1.0000 Ca+2
-analytic 3.958398e+003 1.334394e+000 -1.493220e+005 -1.567056e+003 6.267053e+006 -5.021863e-004
-Vm 64.3900
Dolomite(ordered)
CaMg(CO3)2 + 2.0000 H+ = 1.0000 Mg+2 + 2.0000 HCO3- + 1.0000 Ca+2
-analytic 3.908400e+003 1.322039e+000 -1.470206e+005 -1.548194e+003 6.071261e+006 -4.988122e-004
-Vm 64.3400
Galena
PbS + 1.0000 H+ = 1.0000 HS- + 1.0000 Pb+2
-analytic 1.909920e+003 6.546249e-001 -7.577074e+004 -7.575379e+002 2.733540e+006 -2.484938e-004
-Vm 31.4900
Chalcopyrite
CuFeS2 + 2.0000 H+ = 1.0000 Cu+2 + 2.0000 HS- + 1.0000 Fe+2
-analytic 3.850517e+003 1.324737e+000 -1.519734e+005 -1.530582e+003 5.678845e+006 -5.050350e-004
-Vm 42.8300
Barite
BaSO4 = 1.0000 SO4-2 + 1.0000 Ba+2
-analytic 3.630937e+003 1.218154e+000 -1.393850e+005 -1.437233e+003 5.362526e+006 -4.566328e-004
-Vm 52.1000
Fluorite
CaF2 = 2.0000 F- + 1.0000 Ca+2
-analytic 3.662517e+003 1.236426e+000 -1.405857e+005 -1.451173e+003 5.556044e+006 -4.650769e-004
-Vm 24.5400
Celestite
SrSO4 = 1.0000 SO4-2 + 1.0000 Sr+2
-analytic 3.546618e+003 1.206284e+000 -1.329213e+005 -1.407508e+003 5.077754e+006 -4.552369e-004
-Vm 46.2500
Anglesite
PbSO4 = 1.0000 SO4-2 + 1.0000 Pb+2
-analytic 3.465752e+003 1.185315e+000 -1.299680e+005 -1.376455e+003 4.869375e+006 -4.491381e-004
-Vm 47.9500
Chalcedony
SiO2 = 1.0000 SiO2
-analytic -4.913350e+002 -5.971005e-002 2.983038e+004 1.733142e+002 -2.064071e+006 -2.610075e-007
-Vm 22.6900
SiO2(a)
SiO2 = 1.0000 SiO2
-analytic -4.162098e+002 -4.256518e-002 2.541370e+004 1.457340e+002 -1.672742e+006 -6.630276e-006
-Vm 29.0000
# The following phases are from llnl.dat or EQ3/6 (Wolery 1992)
Ilmenite
FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4
log_k 0.9046
-delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
# Enthalpy of formation: -1236.65 kJ/mol
Uraninite
UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O
log_k -4.8372
-delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
# Enthalpy of formation: -1085 kJ/mol
-analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001
# -Range: 0-300
Spodumene
LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2
log_k 6.9972
-delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
# Enthalpy of formation: -3054.75 kJ/mol
-analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005
# -Range: 0-300
Jarosite
KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
log_k -9.3706
-delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
# Enthalpy of formation: -894.79 kcal/mol
-analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002
# -Range: 0-200
Gypsum
CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O
log_k -4.4823
-delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
# Enthalpy of formation: -2022.69 kJ/mol
-analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001
# -Range: 0-300
# The following phases are from thermochimie (Marty et al. 2015)
CSH(0.8)
Ca0.8SiO2.8:1.54H2O + 1.6H+ = 0.8Ca+2 + SiO2 + 2.34H2O
-log_k -11.050
-delta_h 47.646 kJ/mol
Portlandite
Ca(OH)2 + 2H+ = Ca+2 + 2 H2O
-log_k -22.810
-delta_h 130.078 kJ/mol
# The following phases are from toughreact (Xu et al. 2006)
Glauconite
K1.5Mg0.5Fe3AlSi7.5O20(OH)4 + 7.5H+ = 0.5Mg+2 + 1.5K+ + 7.5SiO2 + 3Fe+2 + 3.75H2O + Al(OH)4- + 0.625O2 #glauconite-2
-log_k -50.3067
-analytic -5408.0421 -0.64629526 338701.38 1897.817 -25038590
#phases with different RATES block but with the same PHASEs. No need for new logK
Chlorite_Smith_2016
Mg5Al2Si3O18H8 + 16.0000 H+ = 12.0000 H2O + 3.0000 SiO2 + 5.0000 Mg+2 + 2.0000 Al+3
Lizardite_Daval_2013
Mg3Si2O9H4 + 6.0000 H+ = 5.0000 H2O + 2.0000 SiO2 + 3.0000 Mg+2
Quartz(Na)
SiO2 = SiO2
Quartz(HF)
SiO2 = SiO2
SiO2(a)(Na)
SiO2 = SiO2
SiO2(a)(HF)
SiO2 = SiO2
Forsterite(ox)
Mg2Si1O4 + 4.0000 H+ = 2.0000 H2O + 1.0000 SiO2 + 2.0000 Mg+2
Albite(Burch)
Na1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 3.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3
Albite(Hellmann)
Na1Al1Si3O8 + 4.0000 H+ = 2.0000 H2O + 3.0000 SiO2 + 1.0000 Na+ + 1.0000 Al+3
Fluorapatite_Harouiya_2007
Ca5P3O12F1 + 3.0000 H+ = 3.0000 HPO4-2 + 1.0000 F- + 5.0000 Ca+2
Montmorillonite_Cappelli_2018 #Assuming K-montmorillonite
K.33Mg.33Al1.67Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 1.6700 Al+3 + 0.3300 Mg+2 + 4.0000 SiO2 + 0.3300 K+
# from Stefansson et al 2000, 25C and 1bar only
Augite
Ca0.35Mg0.42Fe0.23SiO3+2H+=0.35Ca+2+0.42Mg+2+0.23Fe+2+SiO2+H2O
-log_k 10.45
# Plagioclase solid solutions are from Arnorsson and Stefansson 1999
Oligoclase
Na0.8Ca0.2Al1.2Si2.8O8 + 2.4H2O = 0.8Na+ + 0.2Ca+2 + 1.2Al(OH)4- + 2.8SiO2
-log_k -20.0668
-analytic -95.369 0.0 -3491.33 34.866 309743 -30.890E-6
Andesine
Na0.6Ca0.4Al1.4Si2.6O8 + 2.8H2O = 0.6Na+ + 0.4Ca+2 + 1.4Al(OH)4- + 2.6SiO2
-log_k -20.1283
-analytic -93.896 0.0 -3219.46 33.941 313944 -33.193E-6
Labradorite
Na0.4Ca0.6Al1.6Si2.4O8 + 3.2H2O = 0.4Na+ + 0.6Ca+2 + 1.6Al(OH)4- + 2.4SiO2
-log_k -20.0702
-analytic -92.306 0.0 -2947.59 33.017 318144 -35.495E-6
Bytownite
Na0.2Ca0.8Al1.8Si2.2O8 + 3.6H2O = 0.2Na+ + 0.8Ca+2 + 1.8Al(OH)4- + 2.2SiO2
-log_k -20.1692
-analytic -90.585 0.0 -2761.60 32.093 322345 -37.798E-6
# thermodynamic values from SUPCRTBL and interpolations based on chemical composition if not otherwise specified
# only applicable at 25C and 1bar
Bronzite
Mg1.6Fe0.4Si2O6+4H+=1.6Mg+2+0.4Fe+2+2SiO2+2H2O
-log_k -22.39 #Linear interpolation
Montmorillonite
K.33Mg.33Al1.67Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 1.6700 Al+3 + 0.3300 Mg+2 + 4.0000 SiO2 + 0.3300 K+
-log_k 3.127 #Assuming K-montmorillonite. Thermodynamic properties from EQ3/6 (Wolery 1992)
Nontronite
Na.66Fe4Al.66Si7.34O24H4+ 14.6400 H+ = 9.3200 H2O + 0.6600 Al+3 + 4.0000 Fe+3 + 0.6600 Na+ + 7.3400 SiO2
-log_k -21.188 #Assuming Na-nontronite. Thermodynamic properties from EQ3/6 (Wolery 1992)
Smectite
Na.33Mg.33Al1.67Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 1.6700 Al+3 + 0.3300 Na+ + 0.3300 Mg+2 + 4.0000 SiO2
-log_k 3.47 #Assuming Na-montmorillonite. Thermodynamic properties from EQ3/6 (Wolery 1992)
Smectite_Amram_2005
Ca.165Mg.33Al1.67Si4O12H2 + 6.0000 H+ = 4.0000 H2O + 1.6700 Al+3 + 0.1650 Ca+2 + 4.0000 SiO2 + 0.3300 Mg+2
-log_k 3.481 #Assuming Ca-montmorillonite. Thermodynamic properties from EQ3/6 (Wolery 1992)
Tourmaline
Na(Mg3)Al6(Si6O18)(BO3)3(OH)3(OH)+25H+=Na++3Mg+2+6Al+3+3B(OH)3+6SiO2+10H2O
-log_k 51.324 #Assuming dravite. Thermodynamic property of dravite is from Garofalo et al. (2000); those of other species are from SUPCRTBL
#Reference List
#Arnorsson, S., & Stefansson, A. (1999). Assessment of feldspar solubility constants in water in the range of 0 degrees to 350 degrees C at vapor saturation pressures. American Journal of Science, 299(3), 173-209.
#Garofalo, P., Audétat, A., Gunther, D., Heinrich, C. A., & Ridley, J. (2000). Estimation and testing of standard molar thermodynamic properties of tourmaline end-members using data of natural samples. American Mineralogist, 85(1), 78-88.
#Helgeson, H. C., Delany, J.M. Nesbitt, H.W., & Bird, D.K. (1978). Summary and critique of the thermodynamic properties of rock-forming minerals. American Journal of Science, 278, 1-229.
#Johnson, J. W., Oelkers, E. H., & Helgeson, H. C. (1992). SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 C. Computers & Geosciences, 18(7), 899-947.
#Marty, N. C., Claret, F., Lassin, A., Tremosa, J., Blanc, P., Madé, B., ... & Tournassat, C. (2015). A database of dissolution and precipitation rates for clay-rocks minerals. Applied Geochemistry, 55, 108-118.
#Stefánsson, A. (2001). Dissolution of primary minerals of basalt in natural waters: I. Calculation of mineral solubilities from 0 C to 350 C. Chemical Geology, 172(3-4), 225-250.
#Wolery, T. J. (1992). EQ3/6, software package for geochemical modeling of aqueous systems: package overview and installation guide (version 8.0).
#Xu, T., Sonnenthal, E., Spycher, N., & Pruess, K. (2006). TOUGHREACT—a simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media: applications to geothermal injectivity and CO2 geological sequestration. Computers & Geosciences, 32(2), 145-165.
#Zimmer, K., Zhang, Y., Lu, P., Chen, Y., Zhang, G., Dalkilic, M., & Zhu, C. (2016). SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computers & geosciences, 90, 97-111.