Thermodynamic reaction data for Fe(II) and Fe(III) components

[sharmilan]

Dear Phreeqc experts,

In the CEMDATA18.1 database (refer to the code file below), the master species for Fe(2) and Fe(3) are listed in the form of FeS and FeO2- respectively under the SOLUTION_MASTER_SPECIES data block for PHREEQC as follows.

SOLUTION_MASTER_SPECIES
#  element         species                 alk                       gfw_formula             element_gfw                   atomic number
Fe                         FeO2-                  0.0                         FeO2                    55.845001                          # 26
Fe(2)                     FeS                     0.0                         FeS                                                                #
Fe(3)                     FeO2-                  0.0                         FeO2                                                              #               

For my solubility corrosion product analyses using PHREEQC, I need to generate thermodynamic reaction data for Fe(II) and Fe(III) components (refer to Table 2 in https://www.sciencedirect.com/science/article/pii/S0008884621002696) by incorporating the species FeS for Fe(2) and FeO2- for Fe(3+), respectively.

Could you guide me on how to reformulate the reaction equation for Fe(II) and Fe(III) components in Table 2, incorporating the master species FeS and FeO2-? Alternatively, should we consider changing the master species format to Fe2+ and Fe3+ in the SOLUTION_MASTER_SPECIES data block?

Thank you for your guidance.

Thank you
S.Sharmilan.

Code: [Select]

# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials
# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers
# Published in Cement and Concrete Research, 2018, in press
#
# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format
#
# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules
#
# Temperature dependence described by three-term analytical model
# Valid range : 0 - 100°C
#
#
# Phreeqc version date: 08.05.2018
# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
# update 08.01.2019 - corrected INFCNA formula and reaction
# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to
# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
#
# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)

SOLUTION_MASTER_SPECIES


#
#  element  species alk     gfw_formula element_gfw   atomic number
#


Al     AlO2- 0.0 AlO2      26.981541   # 13
C     CO3-2 0.0 CO3     12.0108   # 6
# C(0) SCN- 0.0 SCN   #
# C(-1) HCN     0.0 HCN   #
C(+4)       CO3-2   2.0 CO3                      #   
C(-4)       CH4     0.0     CH4                      #
Alkalinity  CO3-2   1.0 Ca0.5(CO3)0.5 50.05    #
Ca     Ca+2 0.0 Ca 40.077999 # 20
Cl     Cl-     0.0 Cl 35.452999 # 17
Cl(-1) Cl- 0.0 Cl #
Cl(7)       ClO4- 0.0     ClO4         #
Fe     FeO2- 0.0 FeO2  55.845001 # 26
# Fe(2) FeS 0.0 FeS #
Fe(3) FeO2- 0.0 FeO2 #
H     H+ 0.0 H 1.00795 # 1
H(0) H2 0.0 H2 #   
H(1) H+    -1.0     H #   
K     K+ 0.0 K 39.098301 # 19
Mg     Mg+2 0.0 Mg 24.305 # 12
N           NO3-    0.0     NO3        14.0067 # 7
N(-3)       NH4+    0.0     NH4        #
N(0) N2 0.0 N2 #
# N(-1)     HCN 0.0 HCN #
N(+5)       NO3-    0.0     NO3    #
Na     Na+ 0.0 Na 22.989799 # 11
O     H2O 0.0 O 15.9994 # 8
O(0)        O2      0.0     O2                  #       
O(-2)       H2O     0.0     H2O                  #
S     SO4-2 0.0 S 32.067001 # 16
S(-2)       HS-     1.0     HS                #
# S(0) S 0.0 S #
S(2)        S2O3-2  0.0     S2O3                #
S(4)        SO3-2   0.0     SO3                #
S(6)        SO4-2   0.0     SO4                #
Si     SiO2 0.0 SiO2 28.085501 # 14
Sr     Sr+2 0.0 Sr 87.620003 # 38
E     e- 0 0.0 0 #


SOLUTION_SPECIES

# PMATCH MASTER SPECIES


AlO2- = AlO2-
-gamma 4  0.064
-log_k 0.0

Ca+2 = Ca+2
-gamma 4.86  0.15
-log_k 0.0

Cl- = Cl-
-gamma 3.71  0.01
-log_k 0.0

CO3-2 = CO3-2
-gamma 5.4  0.064
-log_k 0.0

e- = e-
-gamma 9  0.064
-log_k 0.0

FeO2- = FeO2-
-gamma 4  0.064
-log_k 0.0

H2O = H2O
-gamma 0.0  0
-log_k 0.0

H+ = H+
-gamma 9  0.064
-log_k 0.0

K+ = K+
-gamma 3.71  0.01
-log_k 0.0

Mg+2 = Mg+2
-gamma 5.46  0.22
-log_k 0.0

Na+ = Na+
-gamma 4.32  0.06
-log_k 0.0

NO3- = NO3-
-gamma 3  0
-log_k 0.0

SiO2 = SiO2
-gamma 0.0  0
-log_k 0.0

SO4-2 = SO4-2
-gamma 5.31  -0.07
-log_k 0.0

Sr+2 = Sr+2
-gamma 5.48  0.11
-log_k 0.0


# PMATCH SECONDARY MASTER SPECIES

H+ + FeO2- = FeO2H
-analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0
-gamma 0.0 0
-log_K 9.039877

H2O + SiO2 = SiO3-2 + 2H+
-analytical_expression -10.000668 0 -3917.496558 0 0 0 0
-gamma 4 0.064
-log_K -23.139999

H2O + SiO2 = HSiO3- + H+
-analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0
-gamma 4 0.064
-log_K -9.810017

Mg+2 + H2O = Mg(OH)+ + H+
-analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0
-gamma 4 0.064
-log_K -11.44

Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+
-analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0
-gamma 4 0.064
-log_K -8.31003

NO3- + 8e- + 9H+ = NH3 + 3H2O
-analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0
-gamma 0.0 0
-log_K 109.900031

Na+ + H2O = NaOH + H+
-analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0
-gamma 0.0 0
-log_K -14.179994

H2O + K+ = KOH + H+
-analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0
-gamma 0.0 0
-log_K -14.45995

H2O = OH- + H+
-analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0
-gamma 10.65 0.064
-log_K -14.000072

CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN-  + 10H2O
-analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0
-gamma 4 0.064
-log_K 156.933672

CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O
-analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0
-gamma 0.0 0
-log_K 117.350397

CO3-2 + Sr+2 = Sr(CO3)
-analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0
-gamma 0.0 0
-log_K 2.805165

CO3-2 + Sr+2 + H+ = SrHCO3+
-analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0
-gamma 4 0.064
-log_K 11.51358

e- + 4H+ + FeO2- = Fe+2 + 2H2O
-analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0
-gamma 5.08 0.16
-log_K 34.619927

e- + 3H+ + FeO2- = FeOH+ + H2O
-analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0
-gamma 4 0.064
-log_K 25.119997

NO3- + 8e- + 10H+ = NH4+ + 3H2O
-analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0
-gamma 2.5 0.064
-log_K 119.136999

SO4-2 + 2e- + 2H+ = SO3-2 + H2O
-analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0
-gamma 4.5 0
-log_K -3.396962

SO4-2 + Mg+2 = Mg(SO4)
-analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0
-gamma 0.0 0
-log_K 2.36999

SO4-2 + K+ = KSO4-
-analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0
-gamma 4 0.064
-log_K 0.850029

SO4-2 + H+ = HSO4-
-analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0
-gamma 4 0.064
-log_K 1.987722

SO4-2 + Na+ = Na(SO4)-
-analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0
-gamma 4 0.064
-log_K 0.700065

SO4-2 + Sr+2 = Sr(SO4)
-analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0
-gamma 0.0 0
-log_K 2.289927

Sr+2 + H2O + SiO2 = SrSiO3 + 2H+
-analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0
-gamma 0.0 0
-log_K -18.770009

Sr+2 + H2O = Sr(OH)+ + H+
-analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0
-gamma 4 0.064
-log_K -13.290021

SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O
-analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0
-gamma 4 0.064
-log_K 37.687879

SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O
-analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0
-gamma 0.0 0
-log_K 36.869911

SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O
-analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0
-gamma 4 0.064
-log_K 25.639965

SO4-2 + 2e- + 3H+ = HSO3- + H2O
-analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0
-gamma 4 0.064
-log_K 3.823027

SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O
-analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0
-gamma 4 0.064
-log_K 26.067958

SO4-2 + 8e- + 9H+ = HS- + 4H2O
-analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0
-gamma 3.5 0.064
-log_K 33.690011

SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O
-analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0
-gamma 4 0.064
-log_K 26.779235

SO4-2 + 8e- + 10H+ = H2S + 4H2O
-analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0
-gamma 0 0
-log_K 40.679974

CO3-2 + Na+ + H+ = NaHCO3
-analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0
-gamma 0.0 0
-log_K 10.078938

CO3-2 + Na+ = NaCO3-
-analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0
-gamma 4 0.064
-log_K 1.269963

4H+ + FeO2- = Fe+3 + 2H2O
-analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0
-gamma 9 0
-log_K 21.599876

3H+ + FeO2- = Fe(OH)+2 + H2O
-analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0
-gamma 4 0.064
-log_K 19.409983

3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O
-analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0
-gamma 0.0 0
-log_K 22.729861

AlO2- + 2H+ = AlO+ + H2O
-analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0
-gamma 4 0.064
-log_K 12.285123

AlO2- + 3H+ = Al(OH)+2 + H2O
-analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0
-gamma 4 0.064
-log_K 17.921907

AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+
-analytical_expression -10.000641 0 -3759.481479 0 0 0 0
-gamma 4 0.064
-log_K -22.609995

AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O
-analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0
-gamma 4 0.064
-log_K 20.469103

AlO2- + 4H+ = Al+3 + 2H2O
-analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0
-gamma 6.65 0.19
-log_K 22.879124

2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O
-analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0
-gamma 4 0.064
-log_K 28.77922

2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O
-analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0
-gamma 4 0.064
-log_K 38.014086

2H2O = O2 + 4e- + 4H+
-analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0
-gamma 0.0 0
-log_K -85.986052

2e- + 2H+ = H2
-analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0
-gamma 0.0 0
-log_K -3.105969

2H2O + 4SiO2 = Si4O10-4 + 4H+
-analytical_expression -0.000122 0 -10822.837161 0 0 0 0
-gamma 4 0.064
-log_K -36.299995

2H+ + FeO2- = FeO+ + H2O
-analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0
-gamma 4 0.064
-log_K 15.929981

2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O
-analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0
-gamma 4 0.064
-log_K 40.249753

FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O
-analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0
-gamma 4 0.064
-log_K 21.489856

3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O
-analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0
-gamma 4 0.064
-log_K 58.499629

2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O
-analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0
-gamma 4 0.064
-log_K 26.980004

SO4-2 + 8e- + 8H+ = S-2 + 4H2O
-analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0
-gamma 4 0.064
-log_K 14.690011

2NO3- + 10e- + 12H+ = N2 + 6H2O
-analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0
-gamma 0.0 0
-log_K 207.26792

AlO2- + H+ = AlO2H
-analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0
-gamma 0.0 0
-log_K 6.446694

Ca+2 + H2O = Ca(OH)+ + H+
-analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0
-gamma 4 0.064.064
-log_K -12.780039

CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O
-analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0
-gamma 0.0 0
-log_K 38.999888

CO3-2 + Ca+2 + H+ = Ca(HCO3)+
-analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0
-gamma 4 0.064
-log_K 11.434569

CO3-2 + Ca+2 = CaCO3
-analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0
-gamma 0.0 0
-log_K 3.224223

CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O
-analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0
-gamma 4 0.064
-log_K 46.948848

CO3-2 + H+ = HCO3-
-analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0
-gamma 5.4 0
-log_K 10.328936

CO3-2 + Mg+2 + H+ = Mg(HCO3)+
-analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0
-gamma 4 0.064
-log_K 11.397078

CO3-2 + Mg+2 = Mg(CO3)
-analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0
-gamma 0 0
-log_K 2.979656

CO3-2 + 8e- + 10H+ = CH4 + 3H2O
-analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0
-gamma 0 0
-log_K 38.17789

CO3-2 + 2H+ = CO2 + H2O
-analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0
-gamma 0.0 0
-log_K 16.681026

Ca+2 + H2O + SiO2 = CaSiO3 + 2H+
-analytical_expression -10.000639 0 -2546.007503 0 0 0 0
-gamma 0 0
-log_K -18.54

Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+
-analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0
-gamma 4 0.064
-log_K -8.609958

Ca+2 + SO4-2 = CaSO4
-analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0
-gamma 0.0 0
-log_K 2.300088

Mg+2 + H2O + SiO2 = MgSiO3 + 2H+
-analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0
-gamma 0 0
-log_K -17.440008

Cl- + 4H2O = ClO4- + 8e- + 8H+
-analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0
-gamma 3 0
-log_K -187.715268

Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O
-analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0
-gamma 4 0.064
-log_K 34.759905

Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O
-analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0
-gamma 4 0.064
-log_K 23.079893

2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O
-analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0
-gamma 4 0.064
-log_K 23.729853



PHASES


CH4(g)
CH4 + 3H2O = CO3-2 + 8e- + 10H+
-Vm 24789.71191
-analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0
-log_K -41.034386

CO2(g)
CO2 + H2O = CO3-2 + 2H+
-Vm 24789.71191
-analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0
-log_K -18.14878

H2(g)
H2 = 2e- + 2H+
-Vm 24789.71191
-analytical_expression -0.006568 0 0.285413 0.002204 0 0 0
-log_K 0

H2O(g)
H2O = H2O
-Vm 24789.71191
-analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0
-log_K 1.489127

H2S(g)
H2S + 4H2O = SO4-2 + 8e- + 10H+
-Vm 24789.71191
-analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0
-log_K -41.699938

N2(g)
N2 + 6H2O = 2NO3- + 10e- + 12H+
-Vm 24789.71191
-analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0
-log_K -210.455352

O2(g)
O2 + 4e- + 4H+ = 2H2O
-Vm 24789.71191
-analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0
-log_K 83.104854

5CA
(CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2
-Vm 57.3
-analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0
-log_K 15.88995

5CNA
(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2
-Vm 64.51
-analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0
-log_K 23.240018

AlOHam
Al(OH)3 = AlO2- + H+ + H2O
-Vm 31.956
-analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0
-log_K -13.760077

AlOHmic
Al(OH)3 = AlO2- + H+ + H2O
-Vm 31.956
-analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0
-log_K -14.670074

Amor-Sl
SiO2(H2O)2 = SiO2 + 2H2O
-Vm 29
-analytical_expression 0 0 -809.189752 0 0 0 0
-log_K -3.018

Anh
CaSO4 = Ca+2 + SO4-2
-Vm 45.94
-analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0
-log_K -4.357536

Arg
CaCO3 = CO3-2 + Ca+2
-Vm 34.15
-analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0
-log_K -8.336133

Brc
Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-Vm 24.63
-analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0
-log_K 16.8401

C2AClH5
Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O
-Vm 136.15
-analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0
-log_K 14.365171

C2AH7.5
Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O
-Vm 179.71001
-analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0
-log_K 14.200141

C2AH65
Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O
-Vm 137.235
-analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0
-log_K 29.376623

C2S
(CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2
-Vm 51.79
-analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0
-log_K 38.567691

C3A
(CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O
-Vm 89.217
-analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0
-log_K 71.013492

C3AFS0.84H4.32
(AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2
-Vm 145.51
-analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0
-log_K 22.280635

C3AH6
Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O
-Vm 149.702
-analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0
-log_K 35.500282

C3AS0.41H5.18
Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2
-Vm 146.12
-analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0
-log_K 28.932364

C3AS0.84H4.32
AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2
-Vm 142.492
-analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0
-log_K 25.780644

C3FH6
Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O
-Vm 155.287
-analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0
-log_K 29.700289

C3FS0.84H4.32
(FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2
-Vm 148.523
-analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0
-log_K 19.980634

C3FS1.34H3.32
Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2
-Vm 148.523
-analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0
-log_K 16.18562

C3S
(CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2
-Vm 73.18
-analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0
-log_K 73.405906

C4AClH10
Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O
-Vm 272.3
-analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0
-log_K 28.730289

C4AF
(CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O
-Vm 130.202
-analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0
-log_K 50.893809

C4AH11
Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O
-Vm 257.346
-analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0
-log_K 60.486292

C4AH13
Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O
-Vm 274.47001
-analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0
-log_K 58.751897

C4AH19
Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O
-Vm 368.69999
-analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0
-log_K 58.550427

C4AsClH12
Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O
-Vm 288.60001
-analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0
-log_K 27.470295

C4FH13
Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O
-Vm 285.94
-analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0
-log_K 53.250431

C12A7
(CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O
-Vm 517.79999
-analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0
-log_K 166.898035

CA2
CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+
-Vm 89.04
-analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0
-log_K -29.744525

CA1
CaOAl2O3 = Ca+2 + 2AlO2-
-Vm 53.66
-analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0
-log_K -0.026104

CAH10
CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O
-Vm 193.985
-analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0
-log_K -7.599997

Cal
CaCO3 = CO3-2 + Ca+2
-Vm 36.934
-analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0
-log_K -8.479966

Cls
SrSO4 = SO4-2 + Sr+2
-Vm 46.25
-analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0
-log_K -6.631871

CSH3T-T2C
((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2
-Vm 80.5584
-analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0
-log_K 25.270837

CSH3T-T5C
((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2
-Vm 79.2605
-analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0
-log_K 18.137305

CSH3T-TobH
(CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2
-Vm 84.96
-analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0
-log_K 12.528815

CSHQ-JenD
(CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2
-Vm 81
-analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0
-log_K 28.730362

CSHQ-JenH
(CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2
-Vm 76
-analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0
-log_K 22.179305

CSHQ-TobD
((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2
-Vm 48
-analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0
-log_K 13.655314

CSHQ-TobH
(CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2
-Vm 55
-analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0
-log_K 8.286642

Dis-Dol
CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2
-Vm 64.39
-analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0
-log_K -16.539822

ECSH1-KSH
((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
-Vm 12.4
-analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0
-log_K 5.360034

ECSH1-NaSH
((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
-Vm 10.5
-analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0
-log_K 5.270073

ECSH1-SH
(SiO2H2O)1 = H2O + SiO2
-Vm 33.8
-analytical_expression 0 0 -775.067607 0 0 0 0
-log_K -2.600016

ECSH1-SrSH
((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2
-Vm 64
-analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0
-log_K 15.400027

ECSH1-TobCa
((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2
-Vm 68
-analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0
-log_K 11.019995

ECSH2-JenCa
((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2
-Vm 36
-analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0
-log_K 17.603574

ECSH2-KSH
((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
-Vm 12.4
-analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0
-log_K 5.860381

ECSH2-NaSH
((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
-Vm 10.5
-analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0
-log_K 5.769194

ECSH2-SrSH
((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2
-Vm 64
-analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0
-log_K 16.19925

ECSH2-TobCa
((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2
-Vm 68
-analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0
-log_K 11.019995

ettringite
((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O
-Vm 707.03003
-analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0
-log_K 11.100288

ettringite03_ss
(SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction
-Vm 235.67699
-analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0
-log_K 3.699287

ettringite05
Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O
-Vm 353.51501
-analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0
-log_K 5.549801

ettringite9
Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O
-Vm 360.99998
-analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0
-log_K 47.941168

Ettringite9_des
Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O
-Vm 360.99998
-analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0
-log_K 47.941168

ettringite13
Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O
-Vm 410.60001
-analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0
-log_K 38.931914

Ettringite13_des
Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O
-Vm 410.60001
-analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0
-log_K 38.931914

ettringite30
Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O
-Vm 707.79999
-analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0
-log_K 11.701736

Fe-ettringite05
Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O
-Vm 358.77998
-analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0
-log_K 5.999868

Fe-ettringite
Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O
-Vm 717.55997
-analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0
-log_K 12.000367

Fe-hemicarbonate
Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O
-Vm 273.393
-analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0
-log_K 39.170367

Fe-monosulph05
Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O
-Vm 160.56999
-analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0
-log_K 12.215835

Fe-monosulphate
Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O
-Vm 321.13998
-analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0
-log_K 24.430286

Fe
Fe + 2H2O = FeO2- + 3e- + 4H+
-Vm 7.092
-analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0
-log_K -18.589211

Femonocarbonate
Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O
-Vm 291.66599
-analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0
-log_K 21.410284

FeOOHmic
FeOOH  = FeO2- + H+
-Vm 34.3055
-analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0
-log_K -19.600073

Gbs
Al(OH)3 = AlO2- + H+ + H2O
-Vm 31.956
-analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0
-log_K -15.123224

Gp
CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O
-Vm 74.69
-analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0
-log_K -4.580905

Gr
C + 3H2O = CO3-2 + 4e- + 6H+
-Vm 5.298
-analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0
-log_K -32.159364

Gt
FeO(OH) = FeO2- + H+
-Vm 20.82
-analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0
-log_K -22.599869

Hem
Fe2O3 + H2O = 2FeO2- + 2H+
-Vm 30.274
-analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0
-log_K -42.079928

hemicarbonat10.5
(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O
-Vm 261.264
-analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0
-log_K 42.602279

hemicarbonate
(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O
-Vm 284.515
-analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0
-log_K 40.870354

hemicarbonate9
(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O
-Vm 249.26001
-analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0
-log_K 45.601854

hemihydrate
CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O
-Vm 61.73
-analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0
-log_K -3.591424

hydrotalcite
Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O
-Vm 220.2
-analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0
-log_K 27.981048

INFCA
(CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2
-Vm 59.31
-analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0
-log_K 8.953727

INFCN
(CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2
-Vm 71.07
-analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0
-log_K 18.759957

INFCNA
(CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2
-Vm 69.3
-analytical_expression -14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0
-log_K 17.23247 # 23.240018

Jennite
(SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2
-Vm 78.4
-analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0
-log_K 29.311107

K2O
K2O + 2H+ = H2O + 2K+
-Vm 40.38
-analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0
-log_K 84.040201

K2SO4
K2SO4 = SO4-2 + 2K+
-Vm 65.5
-analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0
-log_K -1.789931

Kln
Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2
-Vm 99.52
-analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0
-log_K -38.323299

KSiOH
((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
-Vm 12.4
-analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0
-log_K 5.763688 # fixed from 20 to 25 C standard state

Lim
CaO + 2H+ = Ca+2 + H2O
-Vm 16.764
-analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0
-log_K 32.576144

M4A-OH-LDH
Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O
-Vm 219.1
-analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0
-log_K 34.300378

M6A-OH-LDH
Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O
-Vm 305.44001
-analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0
-log_K 67.980719

M8A-OH-LDH
Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O
-Vm 392.36
-analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0
-log_K 101.660954

Mag
FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+
-Vm 44.524
-analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0
-log_K -67.799781

Melanterite
FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O
-Vm 146.5
-analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0
-log_K -36.829266

Mg2AlC0.5OH
Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O
-Vm 110.64
-analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0
-log_K 5.905352

Mg2FeC0.5OH
Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O
-Vm 118.24
-analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0
-log_K 5.819333

Mg3AlC0.5OH
Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O
-Vm 114.96
-analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0
-log_K 22.710152

Mg3FeC0.5OH
Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O
-Vm 119.04
-analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0
-log_K 22.364849

Mgs
MgCO3 = CO3-2 + Mg+2
-Vm 28.02
-analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0
-log_K -8.287956

monocarbonate05
Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O
-Vm 130.979
-analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0
-log_K 12.265064

monocarbonate9
Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O
-Vm 233.56001
-analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0
-log_K 28.529678

monocarbonate
Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O
-Vm 261.95801
-analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0
-log_K 24.530285

mononitrate
Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O
-Vm 296.6
-analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0
-log_K 27.330282

mononitrite
Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O
-Vm 275.1
-analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0
-log_K -25.773636

monosulphate9
Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O
-Vm 274.59999
-analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0
-log_K 30.131523

monosulphate10_5
Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O
-Vm 281.6
-analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0
-log_K 28.112004

monosulphate12
Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O
-Vm 310.1
-analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0
-log_K 26.766183

monosulphate14
Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O
-Vm 331.6
-analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0
-log_K 26.74029

monosulphate16
Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O
-Vm 350.49999
-analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0
-log_K 26.825486

monosulphate1205
Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O
-Vm 155
-analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0
-log_K 13.382785

Na2O
Na2O + 2H+ = 2Na+ + H2O
-Vm 25
-analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0
-log_K 67.426798

#Na2SO4
# Na2SO4 = SO4-2 + 2Na+
# -Vm 53.33
# -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0
# -log_K -0.276627

NaSiOH
((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
-Vm 10.5
-analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0
-log_K 5.64873 # fixed from 20 to 25 C standard state

Ord-Dol
CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2
-Vm 64.34
-analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0
-log_K -17.089923

Portlandite
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
-Vm 33.06
-analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0
-log_K 22.799937

Py
FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+
-Vm 23.94
-analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0
-log_K -120.499988

Qtz
SiO2 = SiO2
-Vm 22.688
-analytical_expression 0 0 -1117.053188 0 0 0 0
-log_K -3.745943

Sd
FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+
-Vm 29.378
-analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0
-log_K -45.510001

straetlingite5_5
Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2
-Vm 212.80001
-analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0
-log_K 7.084478

straetlingite7
Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2
-Vm 215.49999
-analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0
-log_K 4.808689

straetlingite
Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2
-Vm 216.11
-analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0
-log_K 4.107923

Str
SrCO3 = CO3-2 + Sr+2
-Vm 39.01
-analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0
-log_K -9.270604

Sulfur
S + 4H2O = SO4-2 + 6e- + 8H+
-Vm 15.61
-analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0
-log_K -35.786877

syngenite
K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+
-Vm 127.54
-analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0
-log_K -7.200017

T2C-CNASHss
(CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2
-Vm 80.6
-analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0
-log_K 25.565334

T5C-CNASHss
(CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2
-Vm 79.3
-analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0
-log_K 18.445467

thaumasite
(CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2
-Vm 330
-analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0
-log_K -0.939919

Tob-I
(SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2
-Vm 140.8
-analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0
-log_K 26.745369

Tob-II
(SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2
-Vm 58.7
-analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0
-log_K 11.143844

TobH-CNASHss
(CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2
-Vm 85
-analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0
-log_K 12.797208

tricarboalu03
(CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction
-Vm 216.8
-analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0
-log_K 3.167231

Tro
FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+
-Vm 18.2
-analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0
-log_K -73.61999

zeoliteP_Ca
Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O
-Vm 152.85
-analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0
-log_k -20.3

chabazite
Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O
-Vm 251.16
-analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0
-log_K -25.8

M075SH
Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O
-Vm 94.885
-analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0
-log_K -28.8

M15SH
    Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O
-Vm 74.32
-analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0
-log_K -23.57

zeoliteX
    Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O
-Vm 213.6
-analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0
-log_K -20.1

natrolite
    Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O
-Vm 169.2
-analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0
-log_K -30.2

zeoliteY
    Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O
-Vm 282.93
-analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0
-log_K -25

[dlparkhurst]

You should not use FeS as a secondary master species. Master species for an element should have the element, H and O.

I think the following should be correct for the species that are currently listed for Fe in water. Other Fe(2) species--like Fe(SO4) and Fe(CO3), and others--should be rewritten to use Fe+2 on the left-hand-side of the association reaction instead of FeO2- and e-; analytical expressions and log_k should be recalculated appropriately.

Code: [Select]

SOLUTION_MASTER_SPECIES
Fe(2) Fe+2 0.0 Fe #
SOLUTION_SPECIES
e- + 4H+ + FeO2- = Fe+2 + 2H2O
-analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0
-gamma 5.08 0.16
-log_K 34.619927

#e- + 3H+ + FeO2- = FeOH+ + H2O
# -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0
# -gamma 4 0.064
# -log_K 25.119997

Fe+2 + H2O = FeOH+ + H+
-analytical -7.353574 0 -2426.807141 2.422013 0 0 0
-gamma 4 0.064
-log_k -9.49993

The species molalities will be correct the way it is defined in cemdata, but the redox states Fe(2) and Fe(3) will not be separated correctly for output or some of the Basic functions.

Alternatively, you can use another database that has the Fe(2) and Fe(3) species defined correctly.

[sharmilan]

Dear dlparkhurst

Thank you for your response. I noticed that in cemdata18, within the SOLUTION_SPECIES data block, all reaction equations are written with the master species on the left-hand side. Is there a specific reason for this format in the cemdata18 database?

Could you advise me on whether I should use Fe(OH)+ as a secondary master species for the element with the name Fe(2) as follows?

Code: [Select]

SOLUTION_MASTER_SPECIES

#
#  element  species alk     gfw_formula element_gfw   atomic number
#

Fe        FeO2- 0.0 FeO2  55.845001 # 26
Fe(2) FeOH+    0.0 FeOH        #
Fe(3) FeO2- 0.0 FeO2 #

Lastly, are there any tools available for calculating reaction properties, such as log_k, temperature parameters of k, and volume changes, based on reformulated reaction equations?

Thank you,
S.Sharmilan

[dlparkhurst]

Yes, there are several subtle rules for writing the reactions for SOLUTION_MASTER_SPECIES and SOLUTION_SPECIES.

The master species is defined with an identity reaction. In this database, FeO2- is the master species, so it must be defined in SOLUTION_SPECIES as follows:

Code: [Select]

FeO2- = FeO2-
log_k 0

If there are multiple valence states, the master species must also be a secondary  master species in SOLUTION_MASTER_SPECIES:

Code: [Select]

Fe(3) FeO2- 0.0 FeO2

All species for a redox state must be defined with a reaction that has the species being defined as the first species on the right-hand-side of the equation. It is not required that all species of a redox state be defined with the secondary master species on the left-hand-side, but there must be a chain of reactions that leads back to the secondary master species. The following example is allowed:

Code: [Select]

FeO2- + H2O + H+ -> Fe(OH)3
Fe(OH)3 + OH- = Fe(OH)4-

The secondary master species of a redox state, and only the secondary master species, should have a reaction that includes a species of the master species' redox state (which will be on the left-hand-side) and e-, O2(aq), or H2(aq).

You can use FeOH+ as a secondary master species, if you follow the rules above. It really does not matter which species of a redox state you pick for the secondary master species. Pick the one that requires the least manipulation of equations.

I don't know of software that does the appropriate additions and subtractions to rearrange equations and calculate the appropriate log_Ks, delta_Hs, and analytical expression coefficients. You may be able to find one if you search the web.

[sharmilan]

Dear dlparkhurst

As per your suggested method, I have rewritten the thermodynamic reaction data for Fe(II) and Fe(III) components as follows:

Code: [Select]

SOLUTION_MASTER_SPECIES

#  element  species alk     gfw_formula element_gfw   atomic number

Fe     FeO2- 0.0 FeO2  55.845001 # 26
Fe(2) Fe2+    0.0 Fe #
Fe(3) FeO2- 0.0 FeO2 #

SOLUTION_SPECIES

# PMATCH MASTER SPECIES

FeO2- = FeO2-
-gamma 4  0.064
-log_k 0.0

# PMATCH SECONDARY MASTER SPECIES

# Fe(II) hydrolysis products

e- + 4H+ + FeO2- = Fe+2 + 2H2O
-analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0
-gamma 5.08 0.16
-log_K 34.619927

Fe+2 + H2O = FeOH+ + H+
-analytical_expression
-gamma
-log_K

Fe+2 + 2H2O = Fe(OH)2 + 2H+
-analytical_expression
-gamma
-log_K

Fe+2 + 3H2O = Fe(OH)3- + 3H+
-analytical_expression
-gamma
-log_K

# Fe(III) hydrolysis products

4H+ + FeO2- = Fe+3 + 2H2O
-analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0
-gamma 9 0
-log_K 21.599876

Fe+3 + H2O = Fe(OH)+2 + H+
-analytical_expression
-gamma
-log_K

Fe+3 + 2H2O = Fe(OH)2+ + 2H+
-analytical_expression
-gamma
-log_K

Fe+3 + 3H2O = Fe(OH)3 + 3H+
-analytical_expression
-gamma
-log_K

Fe+3 + 4H2O = Fe(OH)4- + 4H+
-analytical_expression
-gamma
-log_K

2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
-analytical_expression
-gamma
-log_K

3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
-analytical_expression
-gamma
-log_K

# Fe(II) chloride complexes

Fe+2 + Cl- = FeCl+
-analytical_expression
-gamma
-log_K

Fe+2 + 4Cl- = FeCl4-2
-analytical_expression
-gamma
-log_K

# Fe(III) chloride complexes

Fe+3 + Cl- = FeCl+2
-analytical_expression
-gamma
-log_K

FeCl+2 + Cl- = FeCl2+
-analytical_expression
-gamma
-log_K

FeCl2+ + Cl- = FeCl3
-analytical_expression
-gamma
-log_K

FeCl3 + Cl- = FeCl4-
-analytical_expression
-gamma
-log_K


PHASES

# Mixed Fe(II) and Fe(III) iron chloride solids

GR(Cl-) + 0.5H2 = 4Fe(OH)2 + Cl- + H+ + nH2O
-analytical_expression
-gamma
-log_K

# Solid Fe(II) iron hydr(oxides)

White Rust
Fe(OH)2 + 2H+= Fe+2 + 2H2O
-analytical_expression
-gamma
-log_K

# Solid Fe(III) iron hydr(oxides)

hematite
Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-analytical_expression
-gamma
-log_K

maghemite
Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-analytical_expression
-gamma
-log_K

goethite
FeOOH + 3H+ = Fe+3 + 2H2O
-analytical_expression
-gamma
-log_K

akaganeite
FeOOH + 3H+ = Fe+3 + 2H2O
-analytical_expression
-gamma
-log_K

lepidocrocite
FeOOH + 3H+ = Fe+3 + 2H2O
-analytical_expression
-gamma
-log_K

feroxyhie
FeOOH + 3H+ = Fe+3 + 2H2O
-analytical_expression
-gamma
-log_K

2-line ferrihydrite
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
-analytical_expression
-gamma
-log_K

6-line ferrihydrite
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
-analytical_expression
-gamma
-log_K

# Mixed Fe(II) and Fe(III) iron hydr(oxides)

magnetite
Fe3O4 + 6H+ + H2= 3Fe+2 + 4H2O
-analytical_expression
-gamma
-log_K
Additionally, I attempted to write the database using the master species as follows:

Code: [Select]

SOLUTION_MASTER_SPECIES

#  element  species alk     gfw_formula element_gfw   atomic number

Fe     FeO2- 0.0 FeO2  55.845001 # 26
Fe(2) Fe2+    0.0 Fe #
Fe(3) FeO2- 0.0 FeO2 #

SOLUTION_SPECIES

# PMATCH MASTER SPECIES

FeO2- = FeO2-
-gamma 4  0.064
-log_k 0.0

# PMATCH SECONDARY MASTER SPECIES

# Fe(II) hydrolysis products

e- + 4H+ + FeO2- = Fe+2 + 2H2O
-analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0
-gamma 5.08 0.16
-log_K 34.619927

e- + 3H+ + FeO2- = FeOH+ + H2O
-analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0
-gamma 4 0.064
-log_K 25.119997

e- + 2H+ + FeO2- = Fe(OH)2
-analytical_expression
-gamma
-log_K

e- + H+ + FeO2- + H2O = Fe(OH)3-
-analytical_expression
-gamma
-log_K

# Fe(III) hydrolysis products

4H+ + FeO2- = Fe+3 + 2H2O
-analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0
-gamma 9 0
-log_K 21.599876

3H+ + FeO2- = Fe(OH)+2 + H2O
-analytical_expression
-gamma
-log_K

2H+ + FeO2- = Fe(OH)2+
-analytical_expression
-gamma
-log_K

1H+ + FeO2- + 1H2O = Fe(OH)3
-analytical_expression
-gamma
-log_K

FeO2- + 2H2O = Fe(OH)4-
-analytical_expression
-gamma
-log_K

6H+ + 2FeO2- = Fe2(OH)2+4 + 2H2O
-analytical_expression
-gamma
-log_K

8H+ + 3FeO2- = Fe3(OH)4+5 + 2H2O
-analytical_expression
-gamma
-log_K

# Fe(II) chloride complexes

e- + 4H+ + FeO2- + Cl- = FeCl+ + 2H2O
-analytical_expression
-gamma
-log_K

e- + 4H+ + FeO2- + 4Cl- = FeCl4-2 + 2H2O
-analytical_expression
-gamma
-log_K

# Fe(III) chloride complexes

4H+ + FeO2- + Cl- = FeCl+2 + 2H2O
-analytical_expression
-gamma
-log_K

4H+ + FeO2- + 2Cl- = FeCl2+ +2H2O
-analytical_expression
-gamma
-log_K

4H+ + FeO2- + 3Cl- = FeCl3 +2H2O
-analytical_expression
-gamma
-log_K

4H+ + FeO2- + 4Cl- = FeCl4- +2H2O
-analytical_expression
-gamma
-log_K


PHASES

# Mixed Fe(II) and Fe(III) iron chloride solids

GR(Cl-) + 0.5H2 = 4e- + 9H+ + 4FeO2- + Cl- + nH2O
-analytical_expression
-gamma
-log_K

# Solid Fe(II) iron hydr(oxides)

White Rust
Fe(OH)2 + 2H+= e- + 4H+ + FeO2-
-analytical_expression
-gamma
-log_K

# Solid Fe(III) iron hydr(oxides)

hematite
Fe2O3 + H2O = 2H+ + 2FeO2-
-analytical_expression
-gamma
-log_K

maghemite
Fe2O3 + H2O = 2H+ + 2FeO2-
-analytical_expression
-gamma
-log_K

goethite
FeOOH = H+ + FeO2-
-analytical_expression
-gamma
-log_K

akaganeite
FeOOH = H+ + FeO2-
-analytical_expression
-gamma
-log_K

lepidocrocite
FeOOH = H+ + FeO2-
-analytical_expression
-gamma
-log_K

feroxyhie
FeOOH = H+ + FeO2-
-analytical_expression
-gamma
-log_K

2-line ferrihydrite
Fe(OH)3 = H+ + FeO2- + H2O
-analytical_expression
-gamma
-log_K

6-line ferrihydrite
Fe(OH)3 = H+ + FeO2- + H2O
-analytical_expression
-gamma
-log_K

# Mixed Fe(II) and Fe(III) iron hydr(oxides)

magnetite
Fe3O4 + H2 + 2H2O = 3e- + 6H+ + 3FeO2-
-analytical_expression
-gamma
-log_K

Could you guide me on determining which database is the correct method? Additionally, is there any error in the data structure of the reaction equation?

Thank you,
S.Sharmilan

[dlparkhurst]

It does not matter which species you pick as master and secondary master species, as long as you use the rules I outlined for defining reactions for secondary master species and reactions for species of each redox state.

I'm not going to check your math for log_ks, delta_H,  and analytical expressions. Alternatively, you can add the PHASES that you need to another database, either to use or to compare results.

[sharmilan]

Dear dlparkhurst

Thank you for your answer. In my previous email, I requested you to check only the structure of the reaction equation. I have not asked for an evaluation of the values for log_ks and delta_H, as I already have experience in calculating the thermodynamic properties of reactions using each component's properties.

Thank you for your time and clarification on my doubts.

Thank you,
S.Sharmilan

[dlparkhurst]

Then you need to check whether all of the species appear in the output, and whether each species appears in the correct redox state.