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1323 lines
34 KiB
Plaintext
1323 lines
34 KiB
Plaintext
# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials
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# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers
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# Published in Cement and Concrete Research, 2018, in press
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#
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# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format
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#
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# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules
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#
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# Temperature dependence described by three-term analytical model
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# Valid range : 0 - 100°C
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#
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#
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# Phreeqc version date: 08.05.2018
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#
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# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)
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SOLUTION_MASTER_SPECIES
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#
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# element species alk gfw_formula element_gfw atomic number
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#
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Al AlO2- 0.0 AlO2 26.981541 # 13
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C CO3-2 0.0 CO3 12.0108 # 6
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# C(0) SCN- 0.0 SCN #
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# C(-1) HCN 0.0 HCN #
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C(+4) CO3-2 2.0 CO3 #
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C(-4) CH4 0.0 CH4 #
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Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 #
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Ca Ca+2 0.0 Ca 40.077999 # 20
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Cl Cl- 0.0 Cl 35.452999 # 17
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Cl(-1) Cl- 0.0 Cl #
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Cl(7) ClO4- 0.0 ClO4 #
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Fe FeO2- 0.0 FeO2 55.845001 # 26
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# Fe(2) FeS 0.0 FeS #
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Fe(3) FeO2- 0.0 FeO2 #
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H H+ 0.0 H 1.00795 # 1
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H(0) H2 0.0 H2 #
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H(1) H+ -1.0 H #
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K K+ 0.0 K 39.098301 # 19
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Mg Mg+2 0.0 Mg 24.305 # 12
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N NO3- 0.0 NO3 14.0067 # 7
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N(-3) NH4+ 0.0 NH4 #
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N(0) N2 0.0 N2 #
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# N(-1) HCN 0.0 HCN #
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N(+5) NO3- 0.0 NO3 #
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Na Na+ 0.0 Na 22.989799 # 11
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O H2O 0.0 O 15.9994 # 8
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O(0) O2 0.0 O2 #
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O(-2) H2O 0.0 H2O #
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S SO4-2 0.0 S 32.067001 # 16
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S(-2) HS- 1.0 HS #
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# S(0) S 0.0 S #
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S(2) S2O3-2 0.0 S2O3 #
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S(4) SO3-2 0.0 SO3 #
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S(6) SO4-2 0.0 SO4 #
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Si SiO2 0.0 SiO2 28.085501 # 14
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Sr Sr+2 0.0 Sr 87.620003 # 38
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E e- 0 0.0 0 #
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SOLUTION_SPECIES
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# PMATCH MASTER SPECIES
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AlO2- = AlO2-
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-gamma 4 0.064
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-log_k 0.0
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Ca+2 = Ca+2
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-gamma 4.86 0.15
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-log_k 0.0
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Cl- = Cl-
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-gamma 3.71 0.01
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-log_k 0.0
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CO3-2 = CO3-2
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-gamma 5.4 0.064
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-log_k 0.0
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e- = e-
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-gamma 9 0.064
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-log_k 0.0
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FeO2- = FeO2-
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-gamma 4 0.064
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-log_k 0.0
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H2O = H2O
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-gamma 0.0 0
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-log_k 0.0
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H+ = H+
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-gamma 9 0.064
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-log_k 0.0
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K+ = K+
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-gamma 3.71 0.01
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-log_k 0.0
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Mg+2 = Mg+2
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-gamma 5.46 0.22
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-log_k 0.0
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Na+ = Na+
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-gamma 4.32 0.06
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-log_k 0.0
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NO3- = NO3-
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-gamma 3 0
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-log_k 0.0
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SiO2 = SiO2
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-gamma 0.0 0
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-log_k 0.0
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SO4-2 = SO4-2
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-gamma 5.31 -0.07
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-log_k 0.0
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Sr+2 = Sr+2
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-gamma 5.48 0.11
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-log_k 0.0
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# PMATCH SECONDARY MASTER SPECIES
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H+ + FeO2- = FeO2H
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-analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0
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-gamma 0.0 0
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-log_K 9.039877
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H2O + SiO2 = SiO3-2 + 2H+
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-analytical_expression -10.000668 0 -3917.496558 0 0 0 0
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-gamma 4 0.064
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-log_K -23.139999
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H2O + SiO2 = HSiO3- + H+
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-analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0
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-gamma 4 0.064
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-log_K -9.810017
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Mg+2 + H2O = Mg(OH)+ + H+
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-analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0
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-gamma 4 0.064
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-log_K -11.44
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Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+
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-analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0
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-gamma 4 0.064
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-log_K -8.31003
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NO3- + 8e- + 9H+ = NH3 + 3H2O
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-analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0
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-gamma 0.0 0
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-log_K 109.900031
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Na+ + H2O = NaOH + H+
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-analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0
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-gamma 0.0 0
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-log_K -14.179994
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H2O + K+ = KOH + H+
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-analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0
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-gamma 0.0 0
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-log_K -14.45995
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H2O = OH- + H+
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-analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0
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-gamma 10.65 0.064
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-log_K -14.000072
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CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O
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-analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0
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-gamma 4 0.064
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-log_K 156.933672
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CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O
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-analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0
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-gamma 0.0 0
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-log_K 117.350397
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CO3-2 + Sr+2 = Sr(CO3)
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-analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0
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-gamma 0.0 0
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-log_K 2.805165
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CO3-2 + Sr+2 + H+ = SrHCO3+
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-analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0
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-gamma 4 0.064
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-log_K 11.51358
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e- + 4H+ + FeO2- = Fe+2 + 2H2O
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-analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0
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-gamma 5.08 0.16
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-log_K 34.619927
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e- + 3H+ + FeO2- = FeOH+ + H2O
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-analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0
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-gamma 4 0.064
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-log_K 25.119997
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NO3- + 8e- + 10H+ = NH4+ + 3H2O
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-analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0
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-gamma 2.5 0.064
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-log_K 119.136999
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SO4-2 + 2e- + 2H+ = SO3-2 + H2O
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-analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0
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-gamma 4.5 0
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-log_K -3.396962
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SO4-2 + Mg+2 = Mg(SO4)
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-analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0
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-gamma 0.0 0
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-log_K 2.36999
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SO4-2 + K+ = KSO4-
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-analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0
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-gamma 4 0.064
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-log_K 0.850029
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SO4-2 + H+ = HSO4-
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-analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0
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-gamma 4 0.064
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-log_K 1.987722
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SO4-2 + Na+ = Na(SO4)-
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-analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0
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-gamma 4 0.064
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-log_K 0.700065
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SO4-2 + Sr+2 = Sr(SO4)
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-analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0
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-gamma 0.0 0
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-log_K 2.289927
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Sr+2 + H2O + SiO2 = SrSiO3 + 2H+
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-analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0
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-gamma 0.0 0
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-log_K -18.770009
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Sr+2 + H2O = Sr(OH)+ + H+
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-analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0
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-gamma 4 0.064
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-log_K -13.290021
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SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O
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-analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0
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-gamma 4 0.064
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-log_K 37.687879
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SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O
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-analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0
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-gamma 0.0 0
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-log_K 36.869911
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SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O
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-analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0
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-gamma 4 0.064
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-log_K 25.639965
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SO4-2 + 2e- + 3H+ = HSO3- + H2O
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-analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0
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-gamma 4 0.064
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-log_K 3.823027
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SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O
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-analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0
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-gamma 4 0.064
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-log_K 26.067958
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SO4-2 + 8e- + 9H+ = HS- + 4H2O
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-analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0
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-gamma 3.5 0.064
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-log_K 33.690011
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SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O
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-analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0
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-gamma 4 0.064
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-log_K 26.779235
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SO4-2 + 8e- + 10H+ = H2S + 4H2O
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-analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0
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-gamma 0 0
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-log_K 40.679974
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CO3-2 + Na+ + H+ = NaHCO3
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-analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0
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-gamma 0.0 0
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-log_K 10.078938
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CO3-2 + Na+ = NaCO3-
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-analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0
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-gamma 4 0.064
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-log_K 1.269963
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4H+ + FeO2- = Fe+3 + 2H2O
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-analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0
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-gamma 9 0
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-log_K 21.599876
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3H+ + FeO2- = Fe(OH)+2 + H2O
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-analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0
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-gamma 4 0.064
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-log_K 19.409983
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3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O
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-analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0
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-gamma 0.0 0
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-log_K 22.729861
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AlO2- + 2H+ = AlO+ + H2O
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-analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0
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-gamma 4 0.064
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-log_K 12.285123
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AlO2- + 3H+ = Al(OH)+2 + H2O
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-analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0
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-gamma 4 0.064
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-log_K 17.921907
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AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+
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-analytical_expression -10.000641 0 -3759.481479 0 0 0 0
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-gamma 4 0.064
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-log_K -22.609995
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AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O
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-analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0
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-gamma 4 0.064
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-log_K 20.469103
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AlO2- + 4H+ = Al+3 + 2H2O
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-analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0
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-gamma 6.65 0.19
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-log_K 22.879124
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2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O
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-analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0
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-gamma 4 0.064
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-log_K 28.77922
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2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O
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-analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0
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-gamma 4 0.064
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-log_K 38.014086
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2H2O = O2 + 4e- + 4H+
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-analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0
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-gamma 0.0 0
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-log_K -85.986052
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2e- + 2H+ = H2
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-analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0
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-gamma 0.0 0
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-log_K -3.105969
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2H2O + 4SiO2 = Si4O10-4 + 4H+
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-analytical_expression -0.000122 0 -10822.837161 0 0 0 0
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-gamma 4 0.064
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-log_K -36.299995
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2H+ + FeO2- = FeO+ + H2O
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-analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0
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-gamma 4 0.064
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-log_K 15.929981
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2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O
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-analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0
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-gamma 4 0.064
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-log_K 40.249753
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FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O
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-analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0
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-gamma 4 0.064
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-log_K 21.489856
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3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O
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-analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0
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-gamma 4 0.064
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-log_K 58.499629
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2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O
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-analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0
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-gamma 4 0.064
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-log_K 26.980004
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SO4-2 + 8e- + 8H+ = S-2 + 4H2O
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-analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0
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-gamma 4 0.064
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-log_K 14.690011
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2NO3- + 10e- + 12H+ = N2 + 6H2O
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-analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0
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-gamma 0.0 0
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-log_K 207.26792
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AlO2- + H+ = AlO2H
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-analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0
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-gamma 0.0 0
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-log_K 6.446694
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Ca+2 + H2O = Ca(OH)+ + H+
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-analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0
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-gamma 4 0.064.064
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-log_K -12.780039
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CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O
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-analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0
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-gamma 0.0 0
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-log_K 38.999888
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CO3-2 + Ca+2 + H+ = Ca(HCO3)+
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-analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0
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-gamma 4 0.064
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-log_K 11.434569
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CO3-2 + Ca+2 = CaCO3
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-analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0
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-gamma 0.0 0
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-log_K 3.224223
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CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O
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-analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0
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-gamma 4 0.064
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-log_K 46.948848
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CO3-2 + H+ = HCO3-
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-analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0
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-gamma 5.4 0
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-log_K 10.328936
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CO3-2 + Mg+2 + H+ = Mg(HCO3)+
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-analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0
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-gamma 4 0.064
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-log_K 11.397078
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|
|
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 = SiO2
|
|
-Vm 29
|
|
-analytical_expression 0 0 -809.189752 0 0 0 0
|
|
-log_K -2.714066
|
|
|
|
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
|
|
|
|
CA
|
|
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)1.25(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
|
|
|
|
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
|