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With extra printout for delta_v for minerals.

Browse Source 
Thinks REVISE_GASES is working properly.




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5909 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2011-12-19 20:41:48 +00:00
parent a6e74f7680
commit b2c7cbd733
20 changed files with 2089 additions and 2089 deletions
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42
ex1.out
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@ -281,37 +281,37 @@ U(6) 1.437e-08
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Anhydrite -0.84* -5.20 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite 0.61* -7.72 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.76* -7.72 -8.48 CaCO3 Delta_V -21.61 cm3/mol
Chalcedony -0.51* -4.06 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile 3.36* 35.56 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -3.38* -4.85 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 2.41* -14.68 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3
Goethite 6.09 5.09 -1.00 FeOOH
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
Gypsum -0.63* -5.21 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -0.92 1.58 NaCl
Halite -2.50* -0.92 1.58 NaCl Delta_V 16.61 cm3/mol
Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.20 10.19 -4.01 Fe2O3
Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6
Jarosite-K -7.52* -16.73 -9.21 KFe3(SO4)2(OH)6 Delta_V 36.99 cm3/mol
Manganite 2.41 27.75 25.34 MnOOH
Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O
NH3(g) -8.84 -7.07 1.77 NH3
Melanterite -19.36* -21.57 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
NH3(g) -8.84* -7.07 1.77 NH3 Delta_V 17.86 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.99 48.37 41.38 MnO2
Quartz -0.08 -4.06 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
Uraninite -12.67 -16.16 -3.49 UO2
Quartz -0.08* -4.06 -3.98 SiO2 Delta_V 56.00 cm3/mol
Rhodochrosite -3.27* -14.40 -11.13 MnCO3 Delta_V -3.78 cm3/mol
Sepiolite 1.16* 16.92 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -1.74* 16.92 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Siderite -13.15* -24.04 -10.89 FeCO3 Delta_V -3.78 cm3/mol
SiO2(a) -1.35* -4.06 -2.71 SiO2 Delta_V 56.00 cm3/mol
Talc 6.04* 27.44 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
Uraninite -12.67* -16.16 -3.49 UO2 Delta_V -2.78 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

20
ex10.out
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@ -163,14 +163,14 @@ O(0) 1.243e-38
Phase SI log IAP log K(298 K, 1 atm)
Aragonite 1.17 -7.17 -8.34 CaCO3
Calcite 1.31 -7.17 -8.48 CaCO3
CH4(g) -72.30 -75.16 -2.86 CH4
CO2(g) -2.33 -3.80 -1.47 CO2
Aragonite 1.17* -7.17 -8.34 CaCO3 Delta_V -28.43 cm3/mol
Calcite 1.31* -7.17 -8.48 CaCO3 Delta_V -28.43 cm3/mol
CH4(g) -72.30* -75.16 -2.86 CH4 Delta_V -8.74 cm3/mol
CO2(g) -2.33* -3.80 -1.47 CO2 Delta_V -8.74 cm3/mol
H2(g) -23.94 -27.09 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -35.31 -38.21 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
-----------------------------------------
Beginning of batch-reaction calculations.
@ -244,14 +244,14 @@ O(0) 0.000e+00
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -18.29 -21.15 -2.86 CH4
CO2(g) -0.01 -1.48 -1.47 CO2
Aragonite -0.00* -8.34 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.14* -8.34 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -18.29* -21.15 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -0.01* -1.48 -1.47 CO2 Delta_V -3.78 cm3/mol
H2(g) -11.01 -14.16 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -61.16 -64.05 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

6
ex11.out
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@ -482,10 +482,10 @@ O(0) 5.352e-04
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.80 -19.06 -3.26 N2
NH3(g) -66.89 -65.12 1.77 NH3
N2(g) -15.80* -19.06 -3.26 N2 Delta_V 57.98 cm3/mol
NH3(g) -66.89* -65.12 1.77 NH3 Delta_V 28.99 cm3/mol
O2(g) -0.68 -3.57 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Transport step 1.

10
ex13a.out
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@ -95,9 +95,9 @@ O(0) 5.111e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl
Halite -7.62* -6.04 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -269,10 +269,10 @@ O(0) 5.112e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3
N2(g) -15.91* -19.17 -3.26 N2 Delta_V 57.98 cm3/mol
NH3(g) -66.93* -65.16 1.77 NH3 Delta_V 28.99 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

10
ex13ac.out
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@ -95,9 +95,9 @@ O(0) 5.111e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl
Halite -7.62* -6.04 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -269,10 +269,10 @@ O(0) 5.112e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3
N2(g) -15.91* -19.17 -3.26 N2 Delta_V 57.98 cm3/mol
NH3(g) -66.93* -65.16 1.77 NH3 Delta_V 28.99 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

10
ex13b.out
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@ -95,9 +95,9 @@ O(0) 5.111e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl
Halite -7.62* -6.04 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -269,10 +269,10 @@ O(0) 5.112e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3
N2(g) -15.91* -19.17 -3.26 N2 Delta_V 57.98 cm3/mol
NH3(g) -66.93* -65.16 1.77 NH3 Delta_V 28.99 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

10
ex13c.out
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@ -95,9 +95,9 @@ O(0) 5.111e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.62 -6.04 1.58 NaCl
Halite -7.62* -6.04 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -269,10 +269,10 @@ O(0) 5.112e-04
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -15.91 -19.17 -3.26 N2
NH3(g) -66.93 -65.16 1.77 NH3
N2(g) -15.91* -19.17 -3.26 N2 Delta_V 57.98 cm3/mol
NH3(g) -66.93* -65.16 1.77 NH3 Delta_V 28.99 cm3/mol
O2(g) -0.70 -3.59 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

60
ex16.out
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@ -156,24 +156,24 @@ Si 2.730e-04
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.84 -9.20 -4.36 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3
Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
Anhydrite -4.84* -9.20 -4.36 CaSO4 Delta_V -10.43 cm3/mol
Aragonite -3.44* -11.78 -8.34 CaCO3 Delta_V -28.43 cm3/mol
Calcite -3.30* -11.78 -8.48 CaCO3 Delta_V -28.43 cm3/mol
Chalcedony -0.01* -3.56 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile -15.88* 16.32 32.20 Mg3Si2O5(OH)4 Delta_V 45.04 cm3/mol
CO2(g) -1.87* -3.34 -1.47 CO2 Delta_V -8.74 cm3/mol
Dolomite -6.89* -23.98 -17.09 CaMg(CO3)2 Delta_V -59.49 cm3/mol
Gypsum -4.62* -9.20 -4.58 CaSO4:2H2O Delta_V -10.43 cm3/mol
H2(g) -20.40 -23.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -10.33 -8.75 1.58 NaCl
Halite -10.33* -8.75 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Quartz 0.42* -3.56 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite -10.82* 4.94 15.76 Mg2Si3O7.5OH:3H2O Delta_V 123.36 cm3/mol
Sepiolite(d) -13.72* 4.94 18.66 Mg2Si3O7.5OH:3H2O Delta_V 123.36 cm3/mol
SiO2(a) -0.85* -3.56 -2.71 SiO2 Delta_V 56.00 cm3/mol
Talc -12.20* 9.20 21.40 Mg3Si4O10(OH)2 Delta_V 157.04 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2.
@ -272,24 +272,24 @@ Si 4.100e-04
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.99 -8.35 -4.36 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3
Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.52 -1.47 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
Anhydrite -3.99* -8.35 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -1.92* -10.26 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -1.78* -10.26 -8.48 CaCO3 Delta_V -21.61 cm3/mol
Chalcedony 0.16* -3.39 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile -10.85* 21.35 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -2.05* -3.52 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite -3.99* -21.08 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -3.77* -8.35 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -21.60 -24.75 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -9.73 -8.14 1.58 NaCl
Halite -9.73* -8.14 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
Quartz 0.59* -3.39 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite -7.17* 8.59 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -10.07* 8.59 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
SiO2(a) -0.68* -3.39 -2.71 SiO2 Delta_V 56.00 cm3/mol
Talc -6.82* 14.58 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
---------------------------------------------
Beginning of inverse modeling 1 calculations.

132
ex17.out
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@ -146,46 +146,46 @@ S(6) 1.527e-02
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.14 -5.51 -4.36 CaSO4
Aragonite -0.26 -8.48 -8.22 CaCO3
Arcanite -5.83 -7.61 -1.78 K2SO4
Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.25 -14.13 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
Anhydrite -1.14* -5.51 -4.36 CaSO4 Delta_V -10.43 cm3/mol
Aragonite -0.26* -8.48 -8.22 CaCO3 Delta_V -28.43 cm3/mol
Arcanite -5.83* -7.61 -1.78 K2SO4 Delta_V 23.78 cm3/mol
Bischofite -8.02* -3.57 4.46 MgCl2:6H2O Delta_V 10.42 cm3/mol
Bloedite -6.62* -8.96 -2.35 Na2Mg(SO4)2:4H2O Delta_V -10.72 cm3/mol
Brucite -3.25* -14.13 -10.88 Mg(OH)2 Delta_V -22.32 cm3/mol
Burkeite -14.64* -15.41 -0.77 Na6CO3(SO4)2 Delta_V -10.98 cm3/mol
Calcite -0.07* -8.48 -8.41 CaCO3 Delta_V -28.43 cm3/mol
Carnallite -11.07* -6.74 4.33 KMgCl3:6H2O Delta_V 34.05 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -8.74 cm3/mol
Dolomite 0.83* -16.25 -17.08 CaMg(CO3)2 Delta_V -59.49 cm3/mol
Epsomite -2.95* -4.83 -1.88 MgSO4:7H2O Delta_V -13.06 cm3/mol
Gaylussite -6.20* -15.62 -9.42 CaNa2(CO3)2:5H2O Delta_V -44.09 cm3/mol
Glaserite -9.68* -13.48 -3.80 NaK3(SO4)2 Delta_V 36.84 cm3/mol
Glauberite -4.41* -9.65 -5.25 Na2Ca(SO4)2 Delta_V -8.09 cm3/mol
Gypsum -0.93* -5.51 -4.58 CaSO4:2H2O Delta_V -10.43 cm3/mol
H2O(g) -1.51 -0.00 1.51 H2O
Halite -3.01 -1.44 1.57 NaCl
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O
Kalicinite -6.06 -16.12 -10.06 KHCO3
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.77 -7.83 MgCO3
Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O
Misenite -75.64 -86.45 -10.81 K8H6(SO4)7
Nahcolite -3.64 -14.39 -10.74 NaHCO3
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.65 -14.84 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O
Halite -3.01* -1.44 1.57 NaCl Delta_V 12.91 cm3/mol
Hexahydrite -3.19* -4.82 -1.63 MgSO4:6H2O Delta_V -13.06 cm3/mol
Kainite -7.79* -7.99 -0.19 KMgClSO4:3H2O Delta_V 10.57 cm3/mol
Kalicinite -6.06* -16.12 -10.06 KHCO3 Delta_V -1.48 cm3/mol
Kieserite -4.68* -4.80 -0.12 MgSO4:H2O Delta_V -13.06 cm3/mol
Labile_S -8.14* -13.81 -5.67 Na4Ca(SO4)3:2H2O Delta_V -5.75 cm3/mol
Leonhardite -3.93* -4.82 -0.89 MgSO4:4H2O Delta_V -13.06 cm3/mol
Leonite -8.44* -12.42 -3.98 K2Mg(SO4)2:4H2O Delta_V 10.72 cm3/mol
Magnesite 0.06* -7.77 -7.83 MgCO3 Delta_V -31.06 cm3/mol
Mirabilite -2.98* -4.19 -1.21 Na2SO4:10H2O Delta_V 2.34 cm3/mol
Misenite -75.64* -86.45 -10.81 K8H6(SO4)7 Delta_V 122.90 cm3/mol
Nahcolite -3.64* -14.39 -10.74 NaHCO3 Delta_V -12.20 cm3/mol
Natron -6.34* -7.16 -0.82 Na2CO3:10H2O Delta_V -15.66 cm3/mol
Nesquehonite -2.62* -7.79 -5.17 MgCO3:3H2O Delta_V -31.06 cm3/mol
Pentahydrite -3.53* -4.82 -1.28 MgSO4:5H2O Delta_V -13.06 cm3/mol
Pirssonite -6.38* -15.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -44.09 cm3/mol
Polyhalite -9.68* -23.43 -13.74 K2MgCa2(SO4)4:2H2O Delta_V -10.14 cm3/mol
Portlandite -9.65* -14.84 -5.19 Ca(OH)2 Delta_V -19.69 cm3/mol
Schoenite -8.10* -12.43 -4.33 K2Mg(SO4)2:6H2O Delta_V 10.72 cm3/mol
Sylvite -4.07* -3.17 0.90 KCl Delta_V 23.63 cm3/mol
Syngenite -5.67* -13.12 -7.45 K2Ca(SO4)2:H2O Delta_V 13.35 cm3/mol
Trona -10.13* -21.51 -11.38 Na3H(CO3)2:2H2O Delta_V -27.86 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2. Composition during halite precipitation
@ -256,34 +256,34 @@ S(6) 8.986e-01
Phase SI log IAP log K(298 K, 1 atm)
Arcanite -1.51 -3.29 -1.78 K2SO4
Bischofite -2.44 2.01 4.46 MgCl2:6H2O
Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O
Brucite -5.74 -16.62 -10.88 Mg(OH)2
Burkeite -10.70 -11.48 -0.77 Na6CO3(SO4)2
Carnallite -1.98 2.35 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2
Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O
Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2
Arcanite -1.51* -3.29 -1.78 K2SO4 Delta_V 32.04 cm3/mol
Bischofite -2.44* 2.01 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol
Bloedite -0.03* -2.38 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol
Brucite -5.74* -16.62 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol
Burkeite -10.70* -11.48 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol
Carnallite -1.98* 2.35 4.33 KMgCl3:6H2O Delta_V 41.34 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Epsomite -0.23* -2.11 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol
Glaserite -1.51* -5.31 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol
H2O(g) -1.68 -0.17 1.51 H2O
Halite 0.02 1.59 1.57 NaCl
Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O
Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O
Kalicinite -7.07 -17.13 -10.06 KHCO3
Kieserite -0.98 -1.11 -0.12 MgSO4:H2O
Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O
Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O
Magnesite -2.27 -10.10 -7.83 MgCO3
Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O
Misenite -40.28 -51.08 -10.81 K8H6(SO4)7
Nahcolite -5.13 -15.87 -10.74 NaHCO3
Natron -10.78 -11.61 -0.82 Na2CO3:10H2O
Nesquehonite -5.44 -10.61 -5.17 MgCO3:3H2O
Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.57 0.33 0.90 KCl
Trona -14.76 -26.14 -11.38 Na3H(CO3)2:2H2O
Halite 0.02* 1.59 1.57 NaCl Delta_V 16.61 cm3/mol
Hexahydrite -0.31* -1.94 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol
Kainite -0.91* -1.11 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol
Kalicinite -7.07* -17.13 -10.06 KHCO3 Delta_V 5.25 cm3/mol
Kieserite -0.98* -1.11 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol
Leonhardite -0.72* -1.61 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol
Leonite -0.91* -4.89 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol
Magnesite -2.27* -10.10 -7.83 MgCO3 Delta_V -24.93 cm3/mol
Mirabilite -1.23* -2.44 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol
Misenite -40.28* -51.08 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol
Nahcolite -5.13* -15.87 -10.74 NaHCO3 Delta_V -4.99 cm3/mol
Natron -10.78* -11.61 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol
Nesquehonite -5.44* -10.61 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol
Pentahydrite -0.49* -1.77 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol
Schoenite -0.90* -5.23 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol
Sylvite -0.57* 0.33 0.90 KCl Delta_V 26.85 cm3/mol
Trona -14.76* -26.14 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
---------------------------------------------
Beginning of inverse modeling 1 calculations.

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56
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@ -204,21 +204,21 @@ S(6) 1.600e-04
Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -2.76 -7.09 -4.34 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
Anhydrite -2.76* -7.09 -4.34 CaSO4 Delta_V -10.43 cm3/mol
Aragonite -0.21* -8.46 -8.25 CaCO3 Delta_V -28.43 cm3/mol
Calcite -0.05* -8.46 -8.41 CaCO3 Delta_V -28.43 cm3/mol
CH2O -33.73* -33.73 0.00 CH2O Delta_V -8.74 cm3/mol
CO2(g) -2.26* -3.53 -1.27 CO2 Delta_V -8.74 cm3/mol
Dolomite -0.27* -16.99 -16.72 CaMg(CO3)2 Delta_V -59.49 cm3/mol
Gypsum -2.50* -7.09 -4.59 CaSO4:2H2O Delta_V -10.43 cm3/mol
H2(g) -15.10 -18.18 -3.08 H2
H2O(g) -1.92 -0.00 1.92 H2O
Halite -11.02 -9.47 1.55 NaCl
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
Halite -11.02* -9.47 1.55 NaCl Delta_V 12.91 cm3/mol
Melanterite -7.88* -10.29 -2.41 FeSO4:7H2O Delta_V 9.26 cm3/mol
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Siderite -0.86* -11.66 -10.79 FeCO3 Delta_V -8.74 cm3/mol
Sylvite -9.47* -9.47 0.00 KCl Delta_V 23.63 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2. Mysse
@ -341,26 +341,26 @@ S(6) 1.986e-02
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.14 -4.85 -4.71 CaSO4
Aragonite 0.18 -8.49 -8.67 CaCO3
Calcite 0.30 -8.49 -8.79 CaCO3
CH2O -14.59 -14.59 0.00 CH2O
CO2(g) -0.94 -2.74 -1.80 CO2
Dolomite 0.37 -17.50 -17.87 CaMg(CO3)2
Anhydrite -0.14* -4.85 -4.71 CaSO4 Delta_V -7.07 cm3/mol
Aragonite 0.18* -8.49 -8.67 CaCO3 Delta_V -24.93 cm3/mol
Calcite 0.30* -8.49 -8.79 CaCO3 Delta_V -24.93 cm3/mol
CH2O -14.59* -14.59 0.00 CH2O Delta_V -12.02 cm3/mol
CO2(g) -0.94* -2.74 -1.80 CO2 Delta_V -6.17 cm3/mol
Dolomite 0.37* -17.50 -17.87 CaMg(CO3)2 Delta_V -52.72 cm3/mol
FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.18 -4.85 -4.67 CaSO4:2H2O
H2(g) -5.92 -9.22 -3.30 H2
Gypsum -0.18* -4.85 -4.67 CaSO4:2H2O Delta_V -7.07 cm3/mol
H2(g) -5.92* -9.22 -3.30 H2 Delta_V -2.92 cm3/mol
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -2.57 -3.95 -1.38 H2S
Halite -5.13 -3.47 1.66 NaCl
Halite -5.13* -3.47 1.66 NaCl Delta_V 14.68 cm3/mol
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.07 -9.92 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.07 -3.07 O2
Pyrite 7.97 -9.57 -17.54 FeS2
Siderite -2.47 -13.56 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
Melanterite -8.07* -9.92 -1.85 FeSO4:7H2O Delta_V 11.70 cm3/mol
O2(g) -59.99* -63.07 -3.07 O2 Delta_V 5.85 cm3/mol
Pyrite 7.97* -9.57 -17.54 FeS2 Delta_V 2.92 cm3/mol
Siderite -2.47* -13.56 -11.10 FeCO3 Delta_V -6.17 cm3/mol
Sulfur -2.12* 1.98 4.09 S Delta_V 2.92 cm3/mol
Sylvite -4.59* -4.59 0.00 KCl Delta_V 25.20 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
---------------------------------------------
Beginning of inverse modeling 1 calculations.

510
ex2.out
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@ -180,14 +180,14 @@ S(6) 1.564e-02
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.22 -4.58 -4.36 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.22* -4.58 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Gypsum -0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -35.51 -38.66 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -116.86 -117.86 -1.00 H2S
H2S(g) -116.86* -117.86 -1.00 H2S Delta_V 13.98 cm3/mol
O2(g) -12.18 -15.07 -2.89 O2
Sulfur -87.23 -82.35 4.88 S
Sulfur -87.23* -82.35 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
@ -260,14 +260,14 @@ S(6) 1.569e-02
Phase SI log IAP log K(299 K, 1 atm)
Anhydrite -0.22 -4.58 -4.37 CaSO4
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.22* -4.58 -4.37 CaSO4 Delta_V -3.72 cm3/mol
Gypsum -0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.72 cm3/mol
H2(g) -35.34 -38.49 -3.15 H2
H2O(g) -1.48 -0.00 1.48 H2O
H2S(g) -116.32 -117.33 -1.01 H2S
H2S(g) -116.32* -117.33 -1.01 H2S Delta_V 14.07 cm3/mol
O2(g) -12.17 -15.07 -2.90 O2
Sulfur -86.85 -81.99 4.86 S
Sulfur -86.85* -81.99 4.86 S Delta_V 14.07 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
@ -340,14 +340,14 @@ S(6) 1.574e-02
Phase SI log IAP log K(300 K, 1 atm)
Anhydrite -0.21 -4.58 -4.37 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.21* -4.58 -4.37 CaSO4 Delta_V -3.60 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.60 cm3/mol
H2(g) -35.17 -38.33 -3.16 H2
H2O(g) -1.46 -0.00 1.46 H2O
H2S(g) -115.78 -116.80 -1.02 H2S
H2S(g) -115.78* -116.80 -1.02 H2S Delta_V 14.15 cm3/mol
O2(g) -12.17 -15.07 -2.91 O2
Sulfur -86.46 -81.62 4.84 S
Sulfur -86.46* -81.62 4.84 S Delta_V 14.15 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
@ -420,14 +420,14 @@ S(6) 1.579e-02
Phase SI log IAP log K(301 K, 1 atm)
Anhydrite -0.21 -4.58 -4.37 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.21* -4.58 -4.37 CaSO4 Delta_V -3.49 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.49 cm3/mol
H2(g) -35.01 -38.18 -3.16 H2
H2O(g) -1.43 -0.00 1.43 H2O
H2S(g) -115.25 -116.28 -1.03 H2S
H2S(g) -115.25* -116.28 -1.03 H2S Delta_V 14.23 cm3/mol
O2(g) -12.16 -15.07 -2.91 O2
Sulfur -86.08 -81.27 4.81 S
Sulfur -86.08* -81.27 4.81 S Delta_V 14.23 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
@ -500,14 +500,14 @@ S(6) 1.584e-02
Phase SI log IAP log K(302 K, 1 atm)
Anhydrite -0.20 -4.58 -4.38 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.20* -4.58 -4.38 CaSO4 Delta_V -3.38 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.38 cm3/mol
H2(g) -34.85 -38.02 -3.17 H2
H2O(g) -1.41 -0.00 1.41 H2O
H2S(g) -114.72 -115.77 -1.04 H2S
H2S(g) -114.72* -115.77 -1.04 H2S Delta_V 14.29 cm3/mol
O2(g) -12.15 -15.07 -2.92 O2
Sulfur -85.71 -80.92 4.79 S
Sulfur -85.71* -80.92 4.79 S Delta_V 14.29 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
@ -580,14 +580,14 @@ S(6) 1.588e-02
Phase SI log IAP log K(303 K, 1 atm)
Anhydrite -0.20 -4.58 -4.39 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.20* -4.58 -4.39 CaSO4 Delta_V -3.29 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.29 cm3/mol
H2(g) -34.71 -37.88 -3.17 H2
H2O(g) -1.38 -0.00 1.38 H2O
H2S(g) -114.27 -115.32 -1.05 H2S
H2S(g) -114.27* -115.32 -1.05 H2S Delta_V 14.35 cm3/mol
O2(g) -12.11 -15.04 -2.93 O2
Sulfur -85.38 -80.62 4.77 S
Sulfur -85.38* -80.62 4.77 S Delta_V 14.35 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
@ -660,14 +660,14 @@ S(6) 1.592e-02
Phase SI log IAP log K(304 K, 1 atm)
Anhydrite -0.19 -4.58 -4.39 CaSO4
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Anhydrite -0.19* -4.58 -4.39 CaSO4 Delta_V -3.21 cm3/mol
Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.21 cm3/mol
H2(g) -34.53 -37.70 -3.18 H2
H2O(g) -1.36 -0.00 1.36 H2O
H2S(g) -113.67 -114.74 -1.06 H2S
H2S(g) -113.67* -114.74 -1.06 H2S Delta_V 14.40 cm3/mol
O2(g) -12.14 -15.07 -2.93 O2
Sulfur -84.95 -80.21 4.74 S
Sulfur -84.95* -80.21 4.74 S Delta_V 14.40 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 8.
@ -740,14 +740,14 @@ S(6) 1.596e-02
Phase SI log IAP log K(305 K, 1 atm)
Anhydrite -0.19 -4.59 -4.40 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.19* -4.59 -4.40 CaSO4 Delta_V -3.14 cm3/mol
Gypsum 0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -3.14 cm3/mol
H2(g) -34.37 -37.55 -3.18 H2
H2O(g) -1.33 -0.00 1.33 H2O
H2S(g) -113.16 -114.23 -1.07 H2S
H2S(g) -113.16* -114.23 -1.07 H2S Delta_V 14.45 cm3/mol
O2(g) -12.13 -15.07 -2.94 O2
Sulfur -84.59 -79.86 4.72 S
Sulfur -84.59* -79.86 4.72 S Delta_V 14.45 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 9.
@ -820,14 +820,14 @@ S(6) 1.599e-02
Phase SI log IAP log K(306 K, 1 atm)
Anhydrite -0.18 -4.59 -4.40 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.18* -4.59 -4.40 CaSO4 Delta_V -3.08 cm3/mol
Gypsum -0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -3.08 cm3/mol
H2(g) -34.23 -37.41 -3.18 H2
H2O(g) -1.31 -0.00 1.31 H2O
H2S(g) -112.70 -113.78 -1.08 H2S
H2S(g) -112.70* -113.78 -1.08 H2S Delta_V 14.49 cm3/mol
O2(g) -12.10 -15.05 -2.95 O2
Sulfur -84.25 -79.55 4.70 S
Sulfur -84.25* -79.55 4.70 S Delta_V 14.49 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 10.
@ -900,14 +900,14 @@ S(6) 1.602e-02
Phase SI log IAP log K(307 K, 1 atm)
Anhydrite -0.18 -4.59 -4.41 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.18* -4.59 -4.41 CaSO4 Delta_V -3.03 cm3/mol
Gypsum -0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -3.03 cm3/mol
H2(g) -34.06 -37.25 -3.19 H2
H2O(g) -1.28 -0.00 1.28 H2O
H2S(g) -112.14 -113.24 -1.10 H2S
H2S(g) -112.14* -113.24 -1.10 H2S Delta_V 14.51 cm3/mol
O2(g) -12.12 -15.07 -2.95 O2
Sulfur -83.86 -79.18 4.68 S
Sulfur -83.86* -79.18 4.68 S Delta_V 14.51 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 11.
@ -980,14 +980,14 @@ S(6) 1.605e-02
Phase SI log IAP log K(308 K, 1 atm)
Anhydrite -0.17 -4.59 -4.42 CaSO4
Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.17* -4.59 -4.42 CaSO4 Delta_V -2.99 cm3/mol
Gypsum 0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -2.99 cm3/mol
H2(g) -33.90 -37.09 -3.19 H2
H2O(g) -1.26 -0.00 1.26 H2O
H2S(g) -111.62 -112.73 -1.11 H2S
H2S(g) -111.62* -112.73 -1.11 H2S Delta_V 14.54 cm3/mol
O2(g) -12.12 -15.07 -2.96 O2
Sulfur -83.48 -78.83 4.66 S
Sulfur -83.48* -78.83 4.66 S Delta_V 14.54 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 12.
@ -1060,14 +1060,14 @@ S(6) 1.608e-02
Phase SI log IAP log K(309 K, 1 atm)
Anhydrite -0.17 -4.59 -4.42 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.17* -4.59 -4.42 CaSO4 Delta_V -2.96 cm3/mol
Gypsum -0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -2.96 cm3/mol
H2(g) -33.75 -36.94 -3.20 H2
H2O(g) -1.24 -0.00 1.24 H2O
H2S(g) -111.13 -112.25 -1.12 H2S
H2S(g) -111.13* -112.25 -1.12 H2S Delta_V 14.55 cm3/mol
O2(g) -12.11 -15.07 -2.96 O2
Sulfur -83.13 -78.50 4.63 S
Sulfur -83.13* -78.50 4.63 S Delta_V 14.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 13.
@ -1140,14 +1140,14 @@ S(6) 1.610e-02
Phase SI log IAP log K(310 K, 1 atm)
Anhydrite -0.16 -4.59 -4.43 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.16* -4.59 -4.43 CaSO4 Delta_V -2.94 cm3/mol
Gypsum -0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -2.94 cm3/mol
H2(g) -33.59 -36.79 -3.20 H2
H2O(g) -1.21 -0.00 1.21 H2O
H2S(g) -110.62 -111.75 -1.13 H2S
H2S(g) -110.62* -111.75 -1.13 H2S Delta_V 14.55 cm3/mol
O2(g) -12.11 -15.07 -2.97 O2
Sulfur -82.77 -78.15 4.61 S
Sulfur -82.77* -78.15 4.61 S Delta_V 14.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 14.
@ -1220,14 +1220,14 @@ S(6) 1.612e-02
Phase SI log IAP log K(311 K, 1 atm)
Anhydrite -0.15 -4.59 -4.44 CaSO4
Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O
Anhydrite -0.15* -4.59 -4.44 CaSO4 Delta_V -2.93 cm3/mol
Gypsum -0.00* -4.59 -4.59 CaSO4:2H2O Delta_V -2.93 cm3/mol
H2(g) -33.44 -36.65 -3.20 H2
H2O(g) -1.19 -0.00 1.19 H2O
H2S(g) -110.13 -111.27 -1.14 H2S
H2S(g) -110.13* -111.27 -1.14 H2S Delta_V 14.55 cm3/mol
O2(g) -12.10 -15.07 -2.97 O2
Sulfur -82.42 -77.83 4.59 S
Sulfur -82.42* -77.83 4.59 S Delta_V 14.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 15.
@ -1300,14 +1300,14 @@ S(6) 1.613e-02
Phase SI log IAP log K(312 K, 1 atm)
Anhydrite -0.15 -4.60 -4.45 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
Anhydrite -0.15* -4.60 -4.45 CaSO4 Delta_V -2.93 cm3/mol
Gypsum 0.00* -4.60 -4.60 CaSO4:2H2O Delta_V -2.93 cm3/mol
H2(g) -33.32 -36.52 -3.21 H2
H2O(g) -1.16 -0.00 1.16 H2O
H2S(g) -109.74 -110.89 -1.15 H2S
H2S(g) -109.74* -110.89 -1.15 H2S Delta_V 14.54 cm3/mol
O2(g) -12.04 -15.02 -2.98 O2
Sulfur -82.14 -77.57 4.57 S
Sulfur -82.14* -77.57 4.57 S Delta_V 14.54 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 16.
@ -1380,14 +1380,14 @@ S(6) 1.614e-02
Phase SI log IAP log K(313 K, 1 atm)
Anhydrite -0.14 -4.60 -4.46 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
Anhydrite -0.14* -4.60 -4.46 CaSO4 Delta_V -2.94 cm3/mol
Gypsum 0.00* -4.60 -4.60 CaSO4:2H2O Delta_V -2.94 cm3/mol
H2(g) -33.14 -36.35 -3.21 H2
H2O(g) -1.14 -0.00 1.14 H2O
H2S(g) -109.14 -110.30 -1.16 H2S
H2S(g) -109.14* -110.30 -1.16 H2S Delta_V 14.53 cm3/mol
O2(g) -12.09 -15.07 -2.98 O2
Sulfur -81.71 -77.16 4.55 S
Sulfur -81.71* -77.16 4.55 S Delta_V 14.53 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 17.
@ -1460,14 +1460,14 @@ S(6) 1.615e-02
Phase SI log IAP log K(314 K, 1 atm)
Anhydrite -0.13 -4.60 -4.47 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
Anhydrite -0.13* -4.60 -4.47 CaSO4 Delta_V -2.96 cm3/mol
Gypsum -0.00* -4.60 -4.60 CaSO4:2H2O Delta_V -2.96 cm3/mol
H2(g) -32.99 -36.20 -3.22 H2
H2O(g) -1.12 -0.00 1.12 H2O
H2S(g) -108.65 -109.82 -1.17 H2S
H2S(g) -108.65* -109.82 -1.17 H2S Delta_V 14.50 cm3/mol
O2(g) -12.08 -15.07 -2.99 O2
Sulfur -81.36 -76.83 4.53 S
Sulfur -81.36* -76.83 4.53 S Delta_V 14.50 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 18.
@ -1540,14 +1540,14 @@ S(6) 1.616e-02
Phase SI log IAP log K(315 K, 1 atm)
Anhydrite -0.13 -4.60 -4.47 CaSO4
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
Anhydrite -0.13* -4.60 -4.47 CaSO4 Delta_V -2.99 cm3/mol
Gypsum 0.00* -4.60 -4.60 CaSO4:2H2O Delta_V -2.99 cm3/mol
H2(g) -32.84 -36.06 -3.22 H2
H2O(g) -1.09 -0.00 1.09 H2O
H2S(g) -108.17 -109.35 -1.18 H2S
H2S(g) -108.17* -109.35 -1.18 H2S Delta_V 14.47 cm3/mol
O2(g) -12.07 -15.07 -2.99 O2
Sulfur -81.02 -76.51 4.51 S
Sulfur -81.02* -76.51 4.51 S Delta_V 14.47 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 19.
@ -1620,14 +1620,14 @@ S(6) 1.616e-02
Phase SI log IAP log K(316 K, 1 atm)
Anhydrite -0.12 -4.60 -4.48 CaSO4
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
Anhydrite -0.12* -4.60 -4.48 CaSO4 Delta_V -3.03 cm3/mol
Gypsum -0.00* -4.60 -4.60 CaSO4:2H2O Delta_V -3.03 cm3/mol
H2(g) -32.69 -35.92 -3.22 H2
H2O(g) -1.07 -0.00 1.07 H2O
H2S(g) -107.70 -108.88 -1.19 H2S
H2S(g) -107.70* -108.88 -1.19 H2S Delta_V 14.43 cm3/mol
O2(g) -12.07 -15.07 -3.00 O2
Sulfur -80.67 -76.19 4.49 S
Sulfur -80.67* -76.19 4.49 S Delta_V 14.43 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 20.
@ -1700,14 +1700,14 @@ S(6) 1.617e-02
Phase SI log IAP log K(317 K, 1 atm)
Anhydrite -0.11 -4.61 -4.49 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
Anhydrite -0.11* -4.61 -4.49 CaSO4 Delta_V -3.08 cm3/mol
Gypsum -0.00* -4.61 -4.61 CaSO4:2H2O Delta_V -3.08 cm3/mol
H2(g) -32.55 -35.78 -3.23 H2
H2O(g) -1.05 -0.00 1.05 H2O
H2S(g) -107.22 -108.42 -1.20 H2S
H2S(g) -107.22* -108.42 -1.20 H2S Delta_V 14.38 cm3/mol
O2(g) -12.06 -15.07 -3.00 O2
Sulfur -80.33 -75.87 4.46 S
Sulfur -80.33* -75.87 4.46 S Delta_V 14.38 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 21.
@ -1780,14 +1780,14 @@ S(6) 1.616e-02
Phase SI log IAP log K(318 K, 1 atm)
Anhydrite -0.11 -4.61 -4.50 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
Anhydrite -0.11* -4.61 -4.50 CaSO4 Delta_V -3.14 cm3/mol
Gypsum 0.00* -4.61 -4.61 CaSO4:2H2O Delta_V -3.14 cm3/mol
H2(g) -32.40 -35.63 -3.23 H2
H2O(g) -1.03 -0.00 1.03 H2O
H2S(g) -106.73 -107.94 -1.21 H2S
H2S(g) -106.73* -107.94 -1.21 H2S Delta_V 14.33 cm3/mol
O2(g) -12.06 -15.07 -3.01 O2
Sulfur -79.98 -75.54 4.44 S
Sulfur -79.98* -75.54 4.44 S Delta_V 14.33 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 22.
@ -1860,14 +1860,14 @@ S(6) 1.616e-02
Phase SI log IAP log K(319 K, 1 atm)
Anhydrite -0.10 -4.61 -4.51 CaSO4
Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O
Anhydrite -0.10* -4.61 -4.51 CaSO4 Delta_V -3.21 cm3/mol
Gypsum 0.00* -4.61 -4.61 CaSO4:2H2O Delta_V -3.21 cm3/mol
H2(g) -32.25 -35.49 -3.23 H2
H2O(g) -1.00 -0.00 1.00 H2O
H2S(g) -106.25 -107.47 -1.22 H2S
H2S(g) -106.25* -107.47 -1.22 H2S Delta_V 14.27 cm3/mol
O2(g) -12.06 -15.08 -3.01 O2
Sulfur -79.64 -75.22 4.42 S
Sulfur -79.64* -75.22 4.42 S Delta_V 14.27 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 23.
@ -1940,14 +1940,14 @@ S(6) 1.615e-02
Phase SI log IAP log K(320 K, 1 atm)
Anhydrite -0.09 -4.61 -4.52 CaSO4
Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O
Anhydrite -0.09* -4.61 -4.52 CaSO4 Delta_V -3.30 cm3/mol
Gypsum -0.00* -4.61 -4.61 CaSO4:2H2O Delta_V -3.30 cm3/mol
H2(g) -32.11 -35.35 -3.24 H2
H2O(g) -0.98 -0.00 0.98 H2O
H2S(g) -105.79 -107.01 -1.23 H2S
H2S(g) -105.79* -107.01 -1.23 H2S Delta_V 14.20 cm3/mol
O2(g) -12.06 -15.07 -3.02 O2
Sulfur -79.31 -74.90 4.40 S
Sulfur -79.31* -74.90 4.40 S Delta_V 14.20 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 24.
@ -2020,14 +2020,14 @@ S(6) 1.614e-02
Phase SI log IAP log K(321 K, 1 atm)
Anhydrite -0.08 -4.62 -4.53 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
Anhydrite -0.08* -4.62 -4.53 CaSO4 Delta_V -3.39 cm3/mol
Gypsum -0.00* -4.62 -4.62 CaSO4:2H2O Delta_V -3.39 cm3/mol
H2(g) -31.97 -35.21 -3.24 H2
H2O(g) -0.96 -0.00 0.96 H2O
H2S(g) -105.32 -106.55 -1.24 H2S
H2S(g) -105.32* -106.55 -1.24 H2S Delta_V 14.12 cm3/mol
O2(g) -12.05 -15.07 -3.02 O2
Sulfur -78.97 -74.59 4.38 S
Sulfur -78.97* -74.59 4.38 S Delta_V 14.12 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 25.
@ -2100,14 +2100,14 @@ S(6) 1.613e-02
Phase SI log IAP log K(322 K, 1 atm)
Anhydrite -0.08 -4.62 -4.54 CaSO4
Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O
Anhydrite -0.08* -4.62 -4.54 CaSO4 Delta_V -3.49 cm3/mol
Gypsum 0.00* -4.62 -4.62 CaSO4:2H2O Delta_V -3.49 cm3/mol
H2(g) -31.82 -35.07 -3.25 H2
H2O(g) -0.94 -0.00 0.94 H2O
H2S(g) -104.86 -106.10 -1.25 H2S
H2S(g) -104.86* -106.10 -1.25 H2S Delta_V 14.03 cm3/mol
O2(g) -12.05 -15.07 -3.03 O2
Sulfur -78.64 -74.28 4.36 S
Sulfur -78.64* -74.28 4.36 S Delta_V 14.03 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 26.
@ -2180,14 +2180,14 @@ S(6) 1.611e-02
Phase SI log IAP log K(323 K, 1 atm)
Anhydrite -0.07 -4.62 -4.55 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
Anhydrite -0.07* -4.62 -4.55 CaSO4 Delta_V -3.60 cm3/mol
Gypsum -0.00* -4.62 -4.62 CaSO4:2H2O Delta_V -3.60 cm3/mol
H2(g) -31.68 -34.93 -3.25 H2
H2O(g) -0.91 -0.00 0.91 H2O
H2S(g) -104.38 -105.64 -1.26 H2S
H2S(g) -104.38* -105.64 -1.26 H2S Delta_V 13.94 cm3/mol
O2(g) -12.05 -15.08 -3.03 O2
Sulfur -78.30 -73.96 4.34 S
Sulfur -78.30* -73.96 4.34 S Delta_V 13.94 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 27.
@ -2260,14 +2260,14 @@ S(6) 1.609e-02
Phase SI log IAP log K(324 K, 1 atm)
Anhydrite -0.06 -4.62 -4.56 CaSO4
Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O
Anhydrite -0.06* -4.62 -4.56 CaSO4 Delta_V -3.72 cm3/mol
Gypsum -0.00* -4.62 -4.62 CaSO4:2H2O Delta_V -3.72 cm3/mol
H2(g) -31.54 -34.79 -3.25 H2
H2O(g) -0.89 -0.00 0.89 H2O
H2S(g) -103.92 -105.19 -1.27 H2S
H2S(g) -103.92* -105.19 -1.27 H2S Delta_V 13.84 cm3/mol
O2(g) -12.05 -15.08 -3.03 O2
Sulfur -77.97 -73.65 4.32 S
Sulfur -77.97* -73.65 4.32 S Delta_V 13.84 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 28.
@ -2340,14 +2340,14 @@ S(6) 1.607e-02
Phase SI log IAP log K(325 K, 1 atm)
Anhydrite -0.05 -4.63 -4.58 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
Anhydrite -0.05* -4.63 -4.58 CaSO4 Delta_V -3.85 cm3/mol
Gypsum 0.00* -4.63 -4.63 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -31.40 -34.66 -3.26 H2
H2O(g) -0.87 -0.00 0.87 H2O
H2S(g) -103.48 -104.76 -1.28 H2S
H2S(g) -103.48* -104.76 -1.28 H2S Delta_V 13.73 cm3/mol
O2(g) -12.03 -15.07 -3.04 O2
Sulfur -77.66 -73.36 4.30 S
Sulfur -77.66* -73.36 4.30 S Delta_V 13.73 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 29.
@ -2420,14 +2420,14 @@ S(6) 1.605e-02
Phase SI log IAP log K(326 K, 1 atm)
Anhydrite -0.04 -4.63 -4.59 CaSO4
Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O
Anhydrite -0.04* -4.63 -4.59 CaSO4 Delta_V -4.00 cm3/mol
Gypsum -0.00* -4.63 -4.63 CaSO4:2H2O Delta_V -4.00 cm3/mol
H2(g) -31.26 -34.52 -3.26 H2
H2O(g) -0.85 -0.00 0.85 H2O
H2S(g) -103.03 -104.31 -1.28 H2S
H2S(g) -103.03* -104.31 -1.28 H2S Delta_V 13.62 cm3/mol
O2(g) -12.03 -15.08 -3.04 O2
Sulfur -77.33 -73.05 4.28 S
Sulfur -77.33* -73.05 4.28 S Delta_V 13.62 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 30.
@ -2500,14 +2500,14 @@ S(6) 1.602e-02
Phase SI log IAP log K(327 K, 1 atm)
Anhydrite -0.03 -4.63 -4.60 CaSO4
Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O
Anhydrite -0.03* -4.63 -4.60 CaSO4 Delta_V -4.15 cm3/mol
Gypsum 0.00* -4.63 -4.63 CaSO4:2H2O Delta_V -4.15 cm3/mol
H2(g) -31.12 -34.38 -3.26 H2
H2O(g) -0.83 -0.00 0.83 H2O
H2S(g) -102.56 -103.86 -1.29 H2S
H2S(g) -102.56* -103.86 -1.29 H2S Delta_V 13.49 cm3/mol
O2(g) -12.04 -15.08 -3.05 O2
Sulfur -77.00 -72.74 4.26 S
Sulfur -77.00* -72.74 4.26 S Delta_V 13.49 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 31.
@ -2580,14 +2580,14 @@ S(6) 1.600e-02
Phase SI log IAP log K(328 K, 1 atm)
Anhydrite -0.03 -4.64 -4.61 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
Anhydrite -0.03* -4.64 -4.61 CaSO4 Delta_V -4.31 cm3/mol
Gypsum 0.00* -4.64 -4.64 CaSO4:2H2O Delta_V -4.31 cm3/mol
H2(g) -31.35 -34.62 -3.27 H2
H2O(g) -0.81 -0.00 0.80 H2O
H2S(g) -103.60 -104.90 -1.30 H2S
H2S(g) -103.60* -104.90 -1.30 H2S Delta_V 13.36 cm3/mol
O2(g) -11.29 -14.34 -3.05 O2
Sulfur -77.79 -73.55 4.25 S
Sulfur -77.79* -73.55 4.25 S Delta_V 13.36 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 32.
@ -2660,14 +2660,14 @@ S(6) 1.597e-02
Phase SI log IAP log K(329 K, 1 atm)
Anhydrite -0.02 -4.64 -4.62 CaSO4
Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O
Anhydrite -0.02* -4.64 -4.62 CaSO4 Delta_V -4.48 cm3/mol
Gypsum 0.00* -4.64 -4.64 CaSO4:2H2O Delta_V -4.48 cm3/mol
H2(g) -30.85 -34.13 -3.27 H2
H2O(g) -0.78 -0.00 0.78 H2O
H2S(g) -101.70 -103.01 -1.31 H2S
H2S(g) -101.70* -103.01 -1.31 H2S Delta_V 13.22 cm3/mol
O2(g) -12.02 -15.07 -3.05 O2
Sulfur -76.39 -72.16 4.23 S
Sulfur -76.39* -72.16 4.23 S Delta_V 13.22 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 33.
@ -2740,14 +2740,14 @@ S(6) 1.593e-02
Phase SI log IAP log K(330 K, 1 atm)
Anhydrite -0.01 -4.64 -4.63 CaSO4
Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O
Anhydrite -0.01* -4.64 -4.63 CaSO4 Delta_V -4.66 cm3/mol
Gypsum -0.00* -4.64 -4.64 CaSO4:2H2O Delta_V -4.66 cm3/mol
H2(g) -30.81 -34.08 -3.27 H2
H2O(g) -0.76 -0.00 0.76 H2O
H2S(g) -101.62 -102.94 -1.32 H2S
H2S(g) -101.62* -102.94 -1.32 H2S Delta_V 13.08 cm3/mol
O2(g) -11.83 -14.89 -3.06 O2
Sulfur -76.34 -72.13 4.21 S
Sulfur -76.34* -72.13 4.21 S Delta_V 13.08 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 34.
@ -2820,14 +2820,14 @@ S(6) 1.588e-02
Phase SI log IAP log K(331 K, 1 atm)
Anhydrite 0.00 -4.65 -4.65 CaSO4
Gypsum -0.00 -4.65 -4.65 CaSO4:2H2O
Anhydrite 0.00* -4.65 -4.65 CaSO4 Delta_V -4.86 cm3/mol
Gypsum -0.00* -4.65 -4.65 CaSO4:2H2O Delta_V -4.86 cm3/mol
H2(g) -30.56 -33.84 -3.28 H2
H2O(g) -0.74 -0.00 0.74 H2O
H2S(g) -100.73 -102.06 -1.33 H2S
H2S(g) -100.73* -102.06 -1.33 H2S Delta_V 12.92 cm3/mol
O2(g) -12.05 -15.11 -3.06 O2
Sulfur -75.69 -71.50 4.19 S
Sulfur -75.69* -71.50 4.19 S Delta_V 12.92 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 35.
@ -2900,14 +2900,14 @@ S(6) 1.558e-02
Phase SI log IAP log K(332 K, 1 atm)
Anhydrite 0.00 -4.66 -4.66 CaSO4
Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O
Anhydrite 0.00* -4.66 -4.66 CaSO4 Delta_V -5.06 cm3/mol
Gypsum -0.01* -4.66 -4.65 CaSO4:2H2O Delta_V -5.06 cm3/mol
H2(g) -30.43 -33.71 -3.28 H2
H2O(g) -0.72 -0.00 0.72 H2O
H2S(g) -100.29 -101.63 -1.34 H2S
H2S(g) -100.29* -101.63 -1.34 H2S Delta_V 12.76 cm3/mol
O2(g) -12.05 -15.12 -3.06 O2
Sulfur -75.37 -71.21 4.17 S
Sulfur -75.37* -71.21 4.17 S Delta_V 12.76 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 36.
@ -2980,14 +2980,14 @@ S(6) 1.528e-02
Phase SI log IAP log K(333 K, 1 atm)
Anhydrite 0.00 -4.67 -4.67 CaSO4
Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O
Anhydrite 0.00* -4.67 -4.67 CaSO4 Delta_V -5.27 cm3/mol
Gypsum -0.02* -4.67 -4.65 CaSO4:2H2O Delta_V -5.27 cm3/mol
H2(g) -30.29 -33.58 -3.29 H2
H2O(g) -0.70 -0.00 0.70 H2O
H2S(g) -99.87 -101.22 -1.35 H2S
H2S(g) -99.87* -101.22 -1.35 H2S Delta_V 12.59 cm3/mol
O2(g) -12.05 -15.11 -3.06 O2
Sulfur -75.07 -70.92 4.15 S
Sulfur -75.07* -70.92 4.15 S Delta_V 12.59 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 37.
@ -3060,14 +3060,14 @@ S(6) 1.498e-02
Phase SI log IAP log K(334 K, 1 atm)
Anhydrite -0.00 -4.69 -4.69 CaSO4
Gypsum -0.03 -4.69 -4.66 CaSO4:2H2O
Anhydrite -0.00* -4.69 -4.69 CaSO4 Delta_V -5.50 cm3/mol
Gypsum -0.03* -4.69 -4.66 CaSO4:2H2O Delta_V -5.50 cm3/mol
H2(g) -30.17 -33.45 -3.29 H2
H2O(g) -0.68 -0.00 0.68 H2O
H2S(g) -99.45 -100.81 -1.36 H2S
H2S(g) -99.45* -100.81 -1.36 H2S Delta_V 12.41 cm3/mol
O2(g) -12.04 -15.11 -3.07 O2
Sulfur -74.78 -70.65 4.13 S
Sulfur -74.78* -70.65 4.13 S Delta_V 12.41 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 38.
@ -3140,14 +3140,14 @@ S(6) 1.468e-02
Phase SI log IAP log K(335 K, 1 atm)
Anhydrite 0.00 -4.70 -4.70 CaSO4
Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O
Anhydrite 0.00* -4.70 -4.70 CaSO4 Delta_V -5.73 cm3/mol
Gypsum -0.04* -4.70 -4.66 CaSO4:2H2O Delta_V -5.73 cm3/mol
H2(g) -30.03 -33.32 -3.29 H2
H2O(g) -0.66 -0.00 0.66 H2O
H2S(g) -99.01 -100.38 -1.37 H2S
H2S(g) -99.01* -100.38 -1.37 H2S Delta_V 12.23 cm3/mol
O2(g) -12.04 -15.11 -3.07 O2
Sulfur -74.46 -70.35 4.11 S
Sulfur -74.46* -70.35 4.11 S Delta_V 12.23 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 39.
@ -3220,14 +3220,14 @@ S(6) 1.438e-02
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.00 -4.71 -4.71 CaSO4
Gypsum -0.05 -4.71 -4.67 CaSO4:2H2O
Anhydrite -0.00* -4.71 -4.71 CaSO4 Delta_V -5.97 cm3/mol
Gypsum -0.05* -4.71 -4.67 CaSO4:2H2O Delta_V -5.97 cm3/mol
H2(g) -30.00 -33.29 -3.30 H2
H2O(g) -0.64 -0.00 0.64 H2O
H2S(g) -98.98 -100.35 -1.38 H2S
H2S(g) -98.98* -100.35 -1.38 H2S Delta_V 12.04 cm3/mol
O2(g) -11.85 -14.92 -3.07 O2
Sulfur -74.45 -70.36 4.09 S
Sulfur -74.45* -70.36 4.09 S Delta_V 12.04 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 40.
@ -3300,14 +3300,14 @@ S(6) 1.408e-02
Phase SI log IAP log K(337 K, 1 atm)
Anhydrite 0.00 -4.73 -4.73 CaSO4
Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O
Anhydrite 0.00* -4.73 -4.73 CaSO4 Delta_V -6.22 cm3/mol
Gypsum -0.06* -4.73 -4.67 CaSO4:2H2O Delta_V -6.22 cm3/mol
H2(g) -29.77 -33.07 -3.30 H2
H2O(g) -0.62 -0.00 0.62 H2O
H2S(g) -98.17 -99.56 -1.38 H2S
H2S(g) -98.17* -99.56 -1.38 H2S Delta_V 11.84 cm3/mol
O2(g) -12.04 -15.11 -3.08 O2
Sulfur -73.86 -69.79 4.08 S
Sulfur -73.86* -69.79 4.08 S Delta_V 11.84 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 41.
@ -3380,14 +3380,14 @@ S(6) 1.378e-02
Phase SI log IAP log K(338 K, 1 atm)
Anhydrite -0.00 -4.74 -4.74 CaSO4
Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O
Anhydrite -0.00* -4.74 -4.74 CaSO4 Delta_V -6.49 cm3/mol
Gypsum -0.07* -4.74 -4.67 CaSO4:2H2O Delta_V -6.49 cm3/mol
H2(g) -29.66 -32.96 -3.30 H2
H2O(g) -0.60 -0.00 0.60 H2O
H2S(g) -97.83 -99.23 -1.39 H2S
H2S(g) -97.83* -99.23 -1.39 H2S Delta_V 11.63 cm3/mol
O2(g) -12.00 -15.07 -3.08 O2
Sulfur -73.62 -69.56 4.06 S
Sulfur -73.62* -69.56 4.06 S Delta_V 11.63 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 42.
@ -3460,14 +3460,14 @@ S(6) 1.349e-02
Phase SI log IAP log K(339 K, 1 atm)
Anhydrite -0.00 -4.75 -4.75 CaSO4
Gypsum -0.08 -4.75 -4.68 CaSO4:2H2O
Anhydrite -0.00* -4.75 -4.75 CaSO4 Delta_V -6.76 cm3/mol
Gypsum -0.08* -4.75 -4.68 CaSO4:2H2O Delta_V -6.76 cm3/mol
H2(g) -29.61 -32.91 -3.31 H2
H2O(g) -0.58 -0.00 0.58 H2O
H2S(g) -97.72 -99.13 -1.40 H2S
H2S(g) -97.72* -99.13 -1.40 H2S Delta_V 11.42 cm3/mol
O2(g) -11.84 -14.92 -3.08 O2
Sulfur -73.56 -69.52 4.04 S
Sulfur -73.56* -69.52 4.04 S Delta_V 11.42 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 43.
@ -3540,14 +3540,14 @@ S(6) 1.319e-02
Phase SI log IAP log K(340 K, 1 atm)
Anhydrite 0.00 -4.77 -4.77 CaSO4
Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O
Anhydrite 0.00* -4.77 -4.77 CaSO4 Delta_V -7.05 cm3/mol
Gypsum -0.09* -4.77 -4.68 CaSO4:2H2O Delta_V -7.05 cm3/mol
H2(g) -29.39 -32.70 -3.31 H2
H2O(g) -0.56 -0.00 0.56 H2O
H2S(g) -96.95 -98.36 -1.41 H2S
H2S(g) -96.95* -98.36 -1.41 H2S Delta_V 11.19 cm3/mol
O2(g) -12.02 -15.10 -3.08 O2
Sulfur -72.99 -68.97 4.02 S
Sulfur -72.99* -68.97 4.02 S Delta_V 11.19 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 44.
@ -3620,14 +3620,14 @@ S(6) 1.290e-02
Phase SI log IAP log K(341 K, 1 atm)
Anhydrite 0.00 -4.78 -4.78 CaSO4
Gypsum -0.10 -4.78 -4.69 CaSO4:2H2O
Anhydrite 0.00* -4.78 -4.78 CaSO4 Delta_V -7.34 cm3/mol
Gypsum -0.10* -4.78 -4.69 CaSO4:2H2O Delta_V -7.34 cm3/mol
H2(g) -29.26 -32.57 -3.31 H2
H2O(g) -0.54 -0.00 0.54 H2O
H2S(g) -96.53 -97.95 -1.42 H2S
H2S(g) -96.53* -97.95 -1.42 H2S Delta_V 10.96 cm3/mol
O2(g) -12.02 -15.11 -3.08 O2
Sulfur -72.69 -68.69 4.00 S
Sulfur -72.69* -68.69 4.00 S Delta_V 10.96 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 45.
@ -3700,14 +3700,14 @@ S(6) 1.261e-02
Phase SI log IAP log K(342 K, 1 atm)
Anhydrite 0.00 -4.80 -4.80 CaSO4
Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O
Anhydrite 0.00* -4.80 -4.80 CaSO4 Delta_V -7.64 cm3/mol
Gypsum -0.11* -4.80 -4.69 CaSO4:2H2O Delta_V -7.64 cm3/mol
H2(g) -29.13 -32.45 -3.32 H2
H2O(g) -0.52 -0.00 0.52 H2O
H2S(g) -96.12 -97.55 -1.43 H2S
H2S(g) -96.12* -97.55 -1.43 H2S Delta_V 10.73 cm3/mol
O2(g) -12.02 -15.11 -3.09 O2
Sulfur -72.40 -68.41 3.99 S
Sulfur -72.40* -68.41 3.99 S Delta_V 10.73 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 46.
@ -3780,14 +3780,14 @@ S(6) 1.233e-02
Phase SI log IAP log K(343 K, 1 atm)
Anhydrite -0.00 -4.81 -4.81 CaSO4
Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O
Anhydrite -0.00* -4.81 -4.81 CaSO4 Delta_V -7.96 cm3/mol
Gypsum -0.12* -4.81 -4.69 CaSO4:2H2O Delta_V -7.96 cm3/mol
H2(g) -29.01 -32.33 -3.32 H2
H2O(g) -0.50 -0.00 0.50 H2O
H2S(g) -95.72 -97.16 -1.44 H2S
H2S(g) -95.72* -97.16 -1.44 H2S Delta_V 10.48 cm3/mol
O2(g) -12.01 -15.10 -3.09 O2
Sulfur -72.11 -68.15 3.97 S
Sulfur -72.11* -68.15 3.97 S Delta_V 10.48 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 47.
@ -3860,14 +3860,14 @@ S(6) 1.204e-02
Phase SI log IAP log K(344 K, 1 atm)
Anhydrite 0.00 -4.83 -4.83 CaSO4
Gypsum -0.13 -4.83 -4.70 CaSO4:2H2O
Anhydrite 0.00* -4.83 -4.83 CaSO4 Delta_V -8.28 cm3/mol
Gypsum -0.13* -4.83 -4.70 CaSO4:2H2O Delta_V -8.28 cm3/mol
H2(g) -28.88 -32.21 -3.32 H2
H2O(g) -0.48 -0.00 0.48 H2O
H2S(g) -95.31 -96.76 -1.44 H2S
H2S(g) -95.31* -96.76 -1.44 H2S Delta_V 10.23 cm3/mol
O2(g) -12.01 -15.11 -3.09 O2
Sulfur -71.82 -67.87 3.95 S
Sulfur -71.82* -67.87 3.95 S Delta_V 10.23 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 48.
@ -3940,14 +3940,14 @@ S(6) 1.176e-02
Phase SI log IAP log K(345 K, 1 atm)
Anhydrite -0.00 -4.84 -4.84 CaSO4
Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O
Anhydrite -0.00* -4.84 -4.84 CaSO4 Delta_V -8.62 cm3/mol
Gypsum -0.14* -4.84 -4.70 CaSO4:2H2O Delta_V -8.62 cm3/mol
H2(g) -28.76 -32.09 -3.33 H2
H2O(g) -0.46 -0.00 0.46 H2O
H2S(g) -94.91 -96.37 -1.45 H2S
H2S(g) -94.91* -96.37 -1.45 H2S Delta_V 9.97 cm3/mol
O2(g) -12.01 -15.10 -3.09 O2
Sulfur -71.54 -67.61 3.93 S
Sulfur -71.54* -67.61 3.93 S Delta_V 9.97 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 49.
@ -4020,14 +4020,14 @@ S(6) 1.149e-02
Phase SI log IAP log K(346 K, 1 atm)
Anhydrite 0.00 -4.86 -4.86 CaSO4
Gypsum -0.15 -4.86 -4.71 CaSO4:2H2O
Anhydrite 0.00* -4.86 -4.86 CaSO4 Delta_V -8.96 cm3/mol
Gypsum -0.15* -4.86 -4.71 CaSO4:2H2O Delta_V -8.96 cm3/mol
H2(g) -28.63 -31.96 -3.33 H2
H2O(g) -0.44 -0.00 0.44 H2O
H2S(g) -94.49 -95.96 -1.46 H2S
H2S(g) -94.49* -95.96 -1.46 H2S Delta_V 9.70 cm3/mol
O2(g) -12.02 -15.12 -3.09 O2
Sulfur -71.24 -67.32 3.92 S
Sulfur -71.24* -67.32 3.92 S Delta_V 9.70 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 50.
@ -4100,14 +4100,14 @@ S(6) 1.121e-02
Phase SI log IAP log K(347 K, 1 atm)
Anhydrite -0.00 -4.87 -4.87 CaSO4
Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O
Anhydrite -0.00* -4.87 -4.87 CaSO4 Delta_V -9.32 cm3/mol
Gypsum -0.16* -4.87 -4.71 CaSO4:2H2O Delta_V -9.32 cm3/mol
H2(g) -28.51 -31.84 -3.33 H2
H2O(g) -0.42 -0.00 0.42 H2O
H2S(g) -94.11 -95.58 -1.47 H2S
H2S(g) -94.11* -95.58 -1.47 H2S Delta_V 9.42 cm3/mol
O2(g) -12.01 -15.11 -3.10 O2
Sulfur -70.96 -67.06 3.90 S
Sulfur -70.96* -67.06 3.90 S Delta_V 9.42 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 51.
@ -4180,14 +4180,14 @@ S(6) 1.094e-02
Phase SI log IAP log K(348 K, 1 atm)
Anhydrite -0.00 -4.89 -4.89 CaSO4
Gypsum -0.17 -4.89 -4.72 CaSO4:2H2O
Anhydrite -0.00* -4.89 -4.89 CaSO4 Delta_V -9.68 cm3/mol
Gypsum -0.17* -4.89 -4.72 CaSO4:2H2O Delta_V -9.68 cm3/mol
H2(g) -28.39 -31.73 -3.34 H2
H2O(g) -0.40 -0.00 0.40 H2O
H2S(g) -93.72 -95.20 -1.48 H2S
H2S(g) -93.72* -95.20 -1.48 H2S Delta_V 9.14 cm3/mol
O2(g) -12.01 -15.11 -3.10 O2
Sulfur -70.69 -66.81 3.88 S
Sulfur -70.69* -66.81 3.88 S Delta_V 9.14 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

24
ex21_radial.out
View File

@ -144,9 +144,9 @@ O(0) 0.000e+00
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -7.61 -6.03 1.58 NaCl
Halite -7.61* -6.03 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -522,19 +522,19 @@ Sr 5.050e-04
Phase SI log IAP log K(296 K, 1 atm)
Anhydrite -0.56 -4.91 -4.35 CaSO4
Aragonite -0.18 -8.50 -8.32 CaCO3
Calcite -0.03 -8.50 -8.47 CaCO3
Celestite 0.01 -6.62 -6.63 SrSO4
CO2(g) -3.36 -4.80 -1.44 CO2
Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2
Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O
Anhydrite -0.56* -4.91 -4.35 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.18* -8.50 -8.32 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.03* -8.50 -8.47 CaCO3 Delta_V -21.61 cm3/mol
Celestite 0.01* -6.62 -6.63 SrSO4 Delta_V -4.63 cm3/mol
CO2(g) -3.36* -4.80 -1.44 CO2 Delta_V -3.78 cm3/mol
Dolomite -0.11* -17.15 -17.04 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -0.34* -4.92 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -41.44 -44.58 -3.14 H2
H2O(g) -1.57 -0.00 1.56 H2O
Halite -3.04 -1.47 1.58 NaCl
Halite -3.04* -1.47 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -1.00 -3.88 -2.88 O2
Strontianite -0.94 -10.21 -9.27 SrCO3
Strontianite -0.94* -10.21 -9.27 SrCO3 Delta_V -22.39 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

148
ex3.out
View File

@ -159,14 +159,14 @@ O(0) 0.000e+00
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.71 -29.57 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -26.71* -29.57 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -2.00* -3.47 -1.47 CO2 Delta_V -3.78 cm3/mol
H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.94 -60.84 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -299,24 +299,24 @@ Si 7.382e-05
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
Anhydrite -0.84* -5.20 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite 0.61* -7.72 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.76* -7.72 -8.48 CaCO3 Delta_V -21.61 cm3/mol
Chalcedony -0.51* -4.06 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile 3.36* 35.56 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -3.38* -4.85 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 2.41* -14.68 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -0.63* -5.21 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -33.34 -36.49 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -0.92 1.58 NaCl
Halite -2.50* -0.92 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.08 -4.06 -3.98 SiO2
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
Quartz -0.08* -4.06 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite 1.16* 16.92 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -1.74* 16.92 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
SiO2(a) -1.35* -4.06 -2.71 SiO2 Delta_V 56.00 cm3/mol
Talc 6.04* 27.44 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -452,27 +452,27 @@ Si 2.215e-05
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -21.54 -24.40 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
Anhydrite -1.34* -5.70 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.25* -8.58 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.10* -8.58 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -21.54* -24.40 -2.86 CH4 Delta_V -3.78 cm3/mol
Chalcedony -1.08* -4.63 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile -4.28* 27.92 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -2.23* -3.70 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 0.52* -16.57 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -1.13* -5.71 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -11.27 -14.42 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -21.00 -22.00 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
H2S(g) -21.00* -22.00 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -3.47* -1.89 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -60.65 -63.54 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.60 -10.72 4.88 S
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
Quartz -0.65* -4.63 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite -4.87* 10.89 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -7.77* 10.89 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
SiO2(a) -1.92* -4.63 -2.71 SiO2 Delta_V 56.00 cm3/mol
Sulfur -15.60* -10.72 4.88 S Delta_V 13.98 cm3/mol
Talc -2.74* 18.66 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -612,27 +612,27 @@ Si 2.215e-05
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.89 -5.25 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.30 -24.16 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
Anhydrite -0.89* -5.25 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -21.30* -24.16 -2.86 CH4 Delta_V -3.78 cm3/mol
Chalcedony -1.08* -4.63 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile -6.90* 25.30 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -1.98* -3.45 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 0.00* -17.09 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -0.68* -5.26 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -11.28 -14.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -20.41 -21.41 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
H2S(g) -20.41* -21.41 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -3.47* -1.89 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -60.64 -63.53 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.02 -10.13 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
Quartz -0.65* -4.63 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite -6.62* 9.14 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -9.52* 9.14 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
SiO2(a) -1.92* -4.63 -2.71 SiO2 Delta_V 56.00 cm3/mol
Sulfur -15.02* -10.13 4.88 S Delta_V 13.98 cm3/mol
Talc -5.36* 16.04 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -770,27 +770,27 @@ Si 2.215e-05
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -21.62 -24.48 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
Anhydrite -1.34* -5.70 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -21.62* -24.48 -2.86 CH4 Delta_V -3.78 cm3/mol
Chalcedony -1.08* -4.63 -3.55 SiO2 Delta_V 56.00 cm3/mol
Chrysotile -3.73* 28.47 32.20 Mg3Si2O5(OH)4 Delta_V 48.55 cm3/mol
CO2(g) -2.31* -3.78 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite 0.73* -16.36 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -1.13* -5.71 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -11.27 -14.42 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -21.19 -22.18 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
H2S(g) -21.19* -22.18 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -3.47* -1.89 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -60.64 -63.54 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.79 -10.91 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
Quartz -0.65* -4.63 -3.98 SiO2 Delta_V 56.00 cm3/mol
Sepiolite -4.51* 11.25 15.76 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
Sepiolite(d) -7.41* 11.25 18.66 Mg2Si3O7.5OH:3H2O Delta_V 125.70 cm3/mol
SiO2(a) -1.92* -4.63 -2.71 SiO2 Delta_V 56.00 cm3/mol
Sulfur -15.79* -10.91 4.88 S Delta_V 13.98 cm3/mol
Talc -2.19* 19.21 21.40 Mg3Si4O10(OH)2 Delta_V 160.55 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

62
ex4.out
View File

@ -155,18 +155,18 @@ S(6) 1.353e-05
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -5.57 -9.93 -4.36 CaSO4
Aragonite -9.35 -17.69 -8.34 CaCO3
Calcite -9.21 -17.69 -8.48 CaCO3
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
Anhydrite -5.57* -9.93 -4.36 CaSO4 Delta_V -10.43 cm3/mol
Aragonite -9.35* -17.69 -8.34 CaCO3 Delta_V -28.43 cm3/mol
Calcite -9.21* -17.69 -8.48 CaCO3 Delta_V -28.43 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -8.74 cm3/mol
Dolomite -19.02* -36.11 -17.09 CaMg(CO3)2 Delta_V -59.49 cm3/mol
Gypsum -5.35* -9.93 -4.58 CaSO4:2H2O Delta_V -10.43 cm3/mol
H2(g) -17.00 -20.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -11.98 -10.40 1.58 NaCl
NH3(g) -11.35 -9.58 1.77 NH3
Halite -11.98* -10.40 1.58 NaCl Delta_V 12.91 cm3/mol
NH3(g) -11.35* -9.58 1.77 NH3 Delta_V 17.47 cm3/mol
O2(g) -49.19 -52.08 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
-----------------------------------------
Beginning of batch-reaction calculations.
@ -299,22 +299,22 @@ S(6) 2.706e-04
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.13 -7.49 -4.36 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3
Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.83 -136.69 -2.86 CH4
CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
Anhydrite -3.13* -7.49 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -9.52* -17.85 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -9.37* -17.85 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -133.83* -136.69 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -2.19* -3.66 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite -19.35* -36.44 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -2.91* -7.49 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl
H2S(g) -125.81* -126.81 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -9.41* -7.83 1.58 NaCl Delta_V 16.61 cm3/mol
N2(g) -0.36 -3.62 -3.26 N2
NH3(g) -56.32 -54.55 1.77 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.34 -87.45 4.88 S
Sulfur -92.34* -87.45 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -455,22 +455,22 @@ S(6) 2.706e-04
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.13 -7.49 -4.36 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3
Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.83 -136.69 -2.86 CH4
CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
Anhydrite -3.13* -7.49 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -9.52* -17.85 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -9.37* -17.85 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -133.83* -136.69 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -2.19* -3.66 -1.47 CO2 Delta_V -3.78 cm3/mol
Dolomite -19.35* -36.44 -17.09 CaMg(CO3)2 Delta_V -46.54 cm3/mol
Gypsum -2.91* -7.49 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl
H2S(g) -125.81* -126.81 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -9.41* -7.83 1.58 NaCl Delta_V 16.61 cm3/mol
N2(g) -0.36 -3.62 -3.26 N2
NH3(g) -56.32 -54.55 1.77 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.34 -87.45 4.88 S
Sulfur -92.34* -87.45 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

178
ex5.out
View File

@ -243,26 +243,26 @@ S(6) 6.057e-08
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -6.35 -10.71 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -4.41 -7.27 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -6.35* -10.71 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -4.41* -7.27 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -4.32 -8.23 -3.92 FeS
FeS(ppt) -4.32* -8.23 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
Gypsum -6.13* -10.71 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -6.67 -9.82 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -8.98 -9.98 -1.00 H2S
H2S(g) -8.98* -9.98 -1.00 H2S Delta_V 13.98 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O
Mackinawite -3.59* -8.23 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -12.99* -15.19 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -69.84 -72.74 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.07 -12.96 -10.89 FeCO3
Sulfur -8.19 -3.30 4.88 S
Pyrite -0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.07* -12.96 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -8.19* -3.30 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
@ -415,27 +415,27 @@ S(6) 5.333e-04
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -2.24 -6.60 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -8.79 -11.65 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -2.24* -6.60 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -8.79* -11.65 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.14 -9.06 -3.92 FeS
FeS(ppt) -5.14* -9.06 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O
Gypsum -2.02* -6.60 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -7.77 -10.92 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.25 -10.25 -1.00 H2S
Halite -8.24 -6.66 1.58 NaCl
H2S(g) -9.25* -10.25 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -8.24* -6.66 1.58 NaCl Delta_V 16.61 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.41 -9.06 -4.65 FeS
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
Mackinawite -4.41* -9.06 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -9.42* -11.63 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -67.65 -70.54 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.62 -13.51 -10.89 FeCO3
Sulfur -7.36 -2.48 4.88 S
Pyrite -0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.62* -13.51 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -7.36* -2.48 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
@ -588,27 +588,27 @@ S(6) 2.667e-03
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.64 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -9.81 -12.67 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -1.28* -5.64 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -9.81* -12.67 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.33 -9.25 -3.92 FeS
FeS(ppt) -5.33* -9.25 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O
Gypsum -1.06* -5.64 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -8.02 -11.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.32 -10.31 -1.00 H2S
Halite -6.89 -5.30 1.58 NaCl
H2S(g) -9.32* -10.31 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -6.89* -5.30 1.58 NaCl Delta_V 16.61 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
Mackinawite -4.60* -9.25 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -8.60* -10.80 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -67.14 -70.03 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.29 4.88 S
Pyrite -0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.75* -13.64 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -7.17* -2.29 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
@ -761,27 +761,27 @@ S(6) 5.333e-03
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.87 -5.23 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -10.25 -13.11 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -0.87* -5.23 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite -0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -10.25* -13.11 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.41 -9.33 -3.92 FeS
FeS(ppt) -5.41* -9.33 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
Gypsum -0.65* -5.23 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -8.13 -11.28 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.34 -10.34 -1.00 H2S
Halite -6.32 -4.73 1.58 NaCl
H2S(g) -9.34* -10.34 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -6.32* -4.73 1.58 NaCl Delta_V 16.61 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O
Mackinawite -4.68* -9.33 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -8.24* -10.45 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -66.92 -69.81 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.09 -2.21 4.88 S
Pyrite -0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.81* -13.70 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -7.09* -2.21 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
@ -934,27 +934,27 @@ S(6) 1.600e-02
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.25 -4.61 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.91 -13.77 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -0.25* -4.61 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -10.91* -13.77 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.45 -3.92 FeS
FeS(ppt) -5.54* -9.45 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O
Gypsum -0.03* -4.61 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -8.30 -11.45 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.39 -10.38 -1.00 H2S
Halite -5.43 -3.84 1.58 NaCl
H2S(g) -9.39* -10.38 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -5.43* -3.84 1.58 NaCl Delta_V 16.61 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.45 -4.65 FeS
Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O
Mackinawite -4.81* -9.45 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -7.70* -9.91 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -66.59 -69.48 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.97 -2.08 4.88 S
Pyrite 0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.89* -13.78 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -6.97* -2.08 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
@ -1107,27 +1107,27 @@ S(6) 1.767e-02
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.22 -4.58 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.95 -13.81 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Anhydrite -0.22* -4.58 -4.36 CaSO4 Delta_V -3.85 cm3/mol
Aragonite -0.14* -8.48 -8.34 CaCO3 Delta_V -21.61 cm3/mol
Calcite 0.00* -8.48 -8.48 CaCO3 Delta_V -21.61 cm3/mol
CH4(g) -10.95* -13.81 -2.86 CH4 Delta_V -3.78 cm3/mol
CO2(g) -3.50* -4.97 -1.47 CO2 Delta_V -3.78 cm3/mol
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.46 -3.92 FeS
FeS(ppt) -5.54* -9.46 -3.92 FeS Delta_V 13.98 cm3/mol
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
Gypsum -0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol
H2(g) -8.31 -11.46 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.39 -10.39 -1.00 H2S
Halite -5.00 -3.42 1.58 NaCl
H2S(g) -9.39* -10.39 -1.00 H2S Delta_V 13.98 cm3/mol
Halite -5.00* -3.42 1.58 NaCl Delta_V 16.61 cm3/mol
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O
Mackinawite -4.81* -9.46 -4.65 FeS Delta_V 13.98 cm3/mol
Melanterite -7.68* -9.89 -2.21 FeSO4:7H2O Delta_V 13.98 cm3/mol
O2(g) -66.57 -69.47 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S
Pyrite -0.00* -18.48 -18.48 FeS2 Delta_V 27.96 cm3/mol
Siderite -2.89* -13.78 -10.89 FeCO3 Delta_V -3.78 cm3/mol
Sulfur -6.96* -2.08 4.88 S Delta_V 13.98 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

520
ex6.out
View File

@ -214,17 +214,17 @@ Si 8.013e-08
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -3.55 -7.10 -3.55 SiO2
Chalcedony -3.55* -7.10 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -36.95 -40.10 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -14.68 -13.81 0.88 KAlSi3O8
K-mica -10.68 2.29 12.97 KAl3Si3O10(OH)2
Kaolinite -3.80 1.90 5.71 Al2Si2O5(OH)4
K-feldspar -14.68* -13.81 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -10.68* 2.29 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -3.80* 1.90 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.29 -12.18 -2.89 O2
Quartz -3.12 -7.10 -3.98 SiO2
SiO2(a) -4.39 -7.10 -2.71 SiO2
Quartz -3.12* -7.10 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -4.39* -7.10 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -328,17 +328,17 @@ Si 6.536e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Chalcedony -1.64* -5.20 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -36.21 -39.36 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -5.86 -4.99 0.88 KAlSi3O8
K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -5.86* -4.99 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -1.86* 11.11 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite 0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.76 -13.65 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
Quartz -1.21* -5.20 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.48* -5.20 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -442,17 +442,17 @@ Si 4.062e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3
Chalcedony -0.92 -4.47 -3.55 SiO2
Chalcedony -0.92* -4.47 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.73 7.32 8.05 Al(OH)3
H2(g) -36.34 -39.49 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -2.55 -1.67 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -2.55* -1.67 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite 0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.50 -13.39 -2.89 O2
Quartz -0.49 -4.47 -3.98 SiO2
SiO2(a) -1.76 -4.47 -2.71 SiO2
Quartz -0.49* -4.47 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.76* -4.47 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -556,17 +556,17 @@ Si 3.818e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.00 -3.55 -3.55 SiO2
Chalcedony -0.00* -3.55 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -36.15 -39.30 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
K-feldspar 0.00* 0.88 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.72* 4.99 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.90 -13.79 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
Quartz 0.43* -3.55 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -0.84* -3.55 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -666,17 +666,17 @@ Si 6.596e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Chalcedony -1.64* -5.20 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -36.28 -39.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -5.58 -4.70 0.88 KAlSi3O8
K-mica -1.57 11.40 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -5.58* -4.70 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -1.57* 11.40 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.63 -13.52 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
Quartz -1.21* -5.20 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.48* -5.20 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -776,17 +776,17 @@ Si 6.569e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3
Chalcedony -0.70 -4.25 -3.55 SiO2
Chalcedony -0.70* -4.25 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.94 7.11 8.05 Al(OH)3
H2(g) -35.81 -38.96 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -2.12 -1.24 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -2.12* -1.24 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.56 -14.45 -2.89 O2
Quartz -0.27 -4.25 -3.98 SiO2
SiO2(a) -1.54 -4.25 -2.71 SiO2
Quartz -0.27* -4.25 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.54* -4.25 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -911,17 +911,17 @@ Si 1.200e-07
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -3.37 -6.92 -3.55 SiO2
Chalcedony -3.37* -6.92 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -36.98 -40.13 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -13.96 -13.08 0.88 KAlSi3O8
K-mica -9.95 3.02 12.97 KAl3Si3O10(OH)2
Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4
K-feldspar -13.96* -13.08 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -9.95* 3.02 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -3.45* 2.25 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.23 -12.13 -2.89 O2
Quartz -2.94 -6.92 -3.98 SiO2
SiO2(a) -4.21 -6.92 -2.71 SiO2
Quartz -2.94* -6.92 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -4.21* -6.92 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
@ -1013,17 +1013,17 @@ Si 2.400e-07
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -3.07 -6.62 -3.55 SiO2
Chalcedony -3.07* -6.62 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -36.79 -39.94 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -12.68 -11.80 0.88 KAlSi3O8
K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2
Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4
K-feldspar -12.68* -11.80 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -8.68* 4.29 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -2.85* 2.86 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.61 -12.50 -2.89 O2
Quartz -2.64 -6.62 -3.98 SiO2
SiO2(a) -3.91 -6.62 -2.71 SiO2
Quartz -2.64* -6.62 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.91* -6.62 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
@ -1115,17 +1115,17 @@ Si 4.800e-07
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.77 -6.32 -3.55 SiO2
Chalcedony -2.77* -6.32 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -36.96 -40.11 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -11.34 -10.47 0.88 KAlSi3O8
K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2
Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4
K-feldspar -11.34* -10.47 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -7.34* 5.63 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -2.25* 3.46 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.26 -12.15 -2.89 O2
Quartz -2.34 -6.32 -3.98 SiO2
SiO2(a) -3.61 -6.32 -2.71 SiO2
Quartz -2.34* -6.32 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.61* -6.32 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
@ -1217,17 +1217,17 @@ Si 9.600e-07
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.47 -6.02 -3.55 SiO2
Chalcedony -2.47* -6.02 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -37.28 -40.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -9.93 -9.05 0.88 KAlSi3O8
K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2
Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4
K-feldspar -9.93* -9.05 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -5.93* 7.04 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -1.65* 4.06 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -8.63 -11.52 -2.89 O2
Quartz -2.04 -6.02 -3.98 SiO2
SiO2(a) -3.31 -6.02 -2.71 SiO2
Quartz -2.04* -6.02 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.31* -6.02 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
@ -1319,17 +1319,17 @@ Si 1.920e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.17 -5.72 -3.55 SiO2
Chalcedony -2.17* -5.72 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -37.42 -40.57 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -8.47 -7.59 0.88 KAlSi3O8
K-mica -4.46 8.51 12.97 KAl3Si3O10(OH)2
Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4
K-feldspar -8.47* -7.59 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -4.46* 8.51 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -1.05* 4.66 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -8.35 -11.25 -2.89 O2
Quartz -1.74 -5.72 -3.98 SiO2
SiO2(a) -3.01 -5.72 -2.71 SiO2
Quartz -1.74* -5.72 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.01* -5.72 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
@ -1421,17 +1421,17 @@ Si 3.000e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.98 -5.53 -3.55 SiO2
Chalcedony -1.98* -5.53 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -37.37 -40.52 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -7.51 -6.64 0.88 KAlSi3O8
K-mica -3.51 9.46 12.97 KAl3Si3O10(OH)2
Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4
K-feldspar -7.51* -6.64 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -3.51* 9.46 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.67* 5.04 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -8.45 -11.34 -2.89 O2
Quartz -1.55 -5.53 -3.98 SiO2
SiO2(a) -2.82 -5.53 -2.71 SiO2
Quartz -1.55* -5.53 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.82* -5.53 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
@ -1523,17 +1523,17 @@ Si 6.000e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.68 -5.23 -3.55 SiO2
Chalcedony -1.68* -5.23 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -37.56 -40.71 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -6.04 -5.17 0.88 KAlSi3O8
K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2
Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4
K-feldspar -6.04* -5.17 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -2.04* 10.93 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.07* 5.64 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -8.07 -10.97 -2.89 O2
Quartz -1.25 -5.23 -3.98 SiO2
SiO2(a) -2.52 -5.23 -2.71 SiO2
Quartz -1.25* -5.23 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.52* -5.23 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 8.
@ -1625,17 +1625,17 @@ Si 8.576e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3
Chalcedony -1.53 -5.09 -3.55 SiO2
Chalcedony -1.53* -5.09 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.11 7.94 8.05 Al(OH)3
H2(g) -35.78 -38.93 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -5.11 -4.23 0.88 KAlSi3O8
K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -5.11* -4.23 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -1.32* 11.65 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite 0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.63 -14.52 -2.89 O2
Quartz -1.11 -5.09 -3.98 SiO2
SiO2(a) -2.37 -5.09 -2.71 SiO2
Quartz -1.11* -5.09 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.37* -5.09 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 9.
@ -1727,17 +1727,17 @@ Si 1.661e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3
Chalcedony -1.27 -4.82 -3.55 SiO2
Chalcedony -1.27* -4.82 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.38 7.67 8.05 Al(OH)3
H2(g) -35.87 -39.02 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -3.97 -3.10 0.88 KAlSi3O8
K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -3.97* -3.10 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.73* 12.24 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.46 -14.35 -2.89 O2
Quartz -0.84 -4.82 -3.98 SiO2
SiO2(a) -2.10 -4.82 -2.71 SiO2
Quartz -0.84* -4.82 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.10* -4.82 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 10.
@ -1829,17 +1829,17 @@ Si 3.260e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3
Chalcedony -1.00 -4.55 -3.55 SiO2
Chalcedony -1.00* -4.55 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.64 7.41 8.05 Al(OH)3
H2(g) -35.67 -38.82 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -2.89 -2.01 0.88 KAlSi3O8
K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -2.89* -2.01 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.17* 12.80 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite 0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.84 -14.74 -2.89 O2
Quartz -0.57 -4.55 -3.98 SiO2
SiO2(a) -1.84 -4.55 -2.71 SiO2
Quartz -0.57* -4.55 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.84* -4.55 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 11.
@ -1931,17 +1931,17 @@ Si 6.434e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3
Chalcedony -0.71 -4.26 -3.55 SiO2
Chalcedony -0.71* -4.26 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.93 7.12 8.05 Al(OH)3
H2(g) -36.74 -39.89 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -2.14 -1.26 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -2.14* -1.26 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.70 -12.59 -2.89 O2
Quartz -0.28 -4.26 -3.98 SiO2
SiO2(a) -1.55 -4.26 -2.71 SiO2
Quartz -0.28* -4.26 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.55* -4.26 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 12.
@ -2033,17 +2033,17 @@ Si 1.282e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3
Chalcedony -0.44 -3.99 -3.55 SiO2
Chalcedony -0.44* -3.99 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -1.35 6.69 8.05 Al(OH)3
H2(g) -36.06 -39.21 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -1.29 -0.42 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4
K-feldspar -1.29* -0.42 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.30* 5.41 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.07 -13.96 -2.89 O2
Quartz -0.01 -3.99 -3.98 SiO2
SiO2(a) -1.28 -3.99 -2.71 SiO2
Quartz -0.01* -3.99 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.28* -3.99 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 13.
@ -2135,17 +2135,17 @@ Si 2.001e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3
Chalcedony -0.26 -3.81 -3.55 SiO2
Chalcedony -0.26* -3.81 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -1.62 6.43 8.05 Al(OH)3
H2(g) -35.75 -38.90 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -0.76 0.11 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4
K-feldspar -0.76* 0.11 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.48* 5.23 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -11.69 -14.58 -2.89 O2
Quartz 0.17 -3.81 -3.98 SiO2
SiO2(a) -1.10 -3.81 -2.71 SiO2
Quartz 0.17* -3.81 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.10* -3.81 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 14.
@ -2237,17 +2237,17 @@ Si 3.818e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.00 -3.55 -3.55 SiO2
Chalcedony -0.00* -3.55 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -36.70 -39.85 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
K-feldspar -0.00* 0.87 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.72* 4.99 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -9.79 -12.68 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
Quartz 0.43* -3.55 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -0.84* -3.55 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -2413,17 +2413,17 @@ Si 3.000e-13
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3
Chalcedony -8.97 -12.52 -3.55 SiO2
Chalcedony -8.97* -12.52 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -5.42 2.63 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -41.82 -40.94 0.88 KAlSi3O8
K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2
Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4
K-feldspar -41.82* -40.94 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -48.66* -35.69 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -25.50* -19.79 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz -8.54 -12.52 -3.98 SiO2
SiO2(a) -9.81 -12.52 -2.71 SiO2
Quartz -8.54* -12.52 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -9.81* -12.52 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
-----------------------------------------
Beginning of batch-reaction calculations.
@ -2516,17 +2516,17 @@ Si 3.797e-09
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3
Chalcedony -4.87 -8.42 -3.55 SiO2
Chalcedony -4.87* -8.42 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -1.32 6.73 8.05 Al(OH)3
H2(g) -36.14 -39.29 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -21.31 -20.43 0.88 KAlSi3O8
K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2
Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4
K-feldspar -21.31* -20.43 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -19.94* -6.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -9.09* -3.38 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.90 -13.79 -2.89 O2
Quartz -4.44 -8.42 -3.98 SiO2
SiO2(a) -5.71 -8.42 -2.71 SiO2
Quartz -4.44* -8.42 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -5.71* -8.42 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
@ -2615,17 +2615,17 @@ Si 4.176e-08
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3
Chalcedony -3.83 -7.38 -3.55 SiO2
Chalcedony -3.83* -7.38 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.28 7.77 8.05 Al(OH)3
H2(g) -36.17 -39.32 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -16.10 -15.22 0.88 KAlSi3O8
K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2
Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4
K-feldspar -16.10* -15.22 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -12.66* 0.31 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -4.93* 0.78 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.84 -13.74 -2.89 O2
Quartz -3.40 -7.38 -3.98 SiO2
SiO2(a) -4.67 -7.38 -2.71 SiO2
Quartz -3.40* -7.38 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -4.67* -7.38 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
@ -2715,17 +2715,17 @@ Si 4.214e-07
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.82 -6.38 -3.55 SiO2
Chalcedony -2.82* -6.38 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -36.11 -39.26 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -11.60 -10.72 0.88 KAlSi3O8
K-mica -7.59 5.38 12.97 KAl3Si3O10(OH)2
Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4
K-feldspar -11.60* -10.72 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -7.59* 5.38 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -2.36* 3.35 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.97 -13.86 -2.89 O2
Quartz -2.40 -6.38 -3.98 SiO2
SiO2(a) -3.66 -6.38 -2.71 SiO2
Quartz -2.40* -6.38 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.66* -6.38 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
@ -2815,17 +2815,17 @@ Si 4.218e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.83 -5.38 -3.55 SiO2
Chalcedony -1.83* -5.38 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -36.25 -39.40 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -6.79 -5.91 0.88 KAlSi3O8
K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2
Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4
K-feldspar -6.79* -5.91 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -2.79* 10.18 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.37* 5.33 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.68 -13.57 -2.89 O2
Quartz -1.40 -5.38 -3.98 SiO2
SiO2(a) -2.67 -5.38 -2.71 SiO2
Quartz -1.40* -5.38 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.67* -5.38 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
@ -2917,17 +2917,17 @@ Si 2.872e-05
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3
Chalcedony -1.05 -4.60 -3.55 SiO2
Chalcedony -1.05* -4.60 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.59 7.45 8.05 Al(OH)3
H2(g) -36.36 -39.51 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -3.09 -2.21 0.88 KAlSi3O8
K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -3.09* -2.21 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.27* 12.70 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -10.47 -13.36 -2.89 O2
Quartz -0.62 -4.60 -3.98 SiO2
SiO2(a) -1.89 -4.60 -2.71 SiO2
Quartz -0.62* -4.60 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.89* -4.60 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
@ -3021,17 +3021,17 @@ Si 2.533e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3
Chalcedony -0.17 -3.72 -3.55 SiO2
Chalcedony -0.17* -3.72 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -1.76 6.29 8.05 Al(OH)3
H2(g) -9.86 -13.01 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -0.48 0.39 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4
K-feldspar -0.48* 0.39 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.57* 5.14 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -63.47 -66.37 -2.89 O2
Quartz 0.26 -3.72 -3.98 SiO2
SiO2(a) -1.01 -3.72 -2.71 SiO2
Quartz 0.26* -3.72 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.01* -3.72 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
@ -3126,17 +3126,17 @@ Si 3.818e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.00 -3.55 -3.55 SiO2
Chalcedony -0.00* -3.55 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -37.76 -40.91 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
K-feldspar -0.00* 0.87 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
Kaolinite -0.72* 4.99 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -7.67 -10.56 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
Quartz 0.43* -3.55 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -0.84* -3.55 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -3240,18 +3240,18 @@ Si 6.660e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.84 -6.39 -3.55 SiO2
Chalcedony -2.84* -6.39 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -30.00 -33.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -4.00 -3.13 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 8.00 8.00 0.00 KH
Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4
K-feldspar -4.00* -3.13 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 8.00* 8.00 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -2.39* 3.31 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -23.19 -26.08 -2.89 O2
Quartz -2.41 -6.39 -3.98 SiO2
SiO2(a) -3.68 -6.39 -2.71 SiO2
Quartz -2.41* -6.39 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -3.68* -6.39 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2.
@ -3313,18 +3313,18 @@ Si 6.390e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Chalcedony -1.64* -5.20 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -4.00 -3.13 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 4.41 4.41 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -4.00* -3.13 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 4.41* 4.41 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
Quartz -1.21* -5.20 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.48* -5.20 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 3.
@ -3386,18 +3386,18 @@ Si 6.412e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.36 -3.19 -3.55 SiO2
Chalcedony 0.36* -3.19 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 4.41 4.41 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar 0.00* 0.88 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 4.41* 4.41 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz 0.79 -3.19 -3.98 SiO2
SiO2(a) -0.48 -3.19 -2.71 SiO2
Quartz 0.79* -3.19 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -0.48* -3.19 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 4.
@ -3459,18 +3459,18 @@ Si 3.205e-01
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3
Chalcedony 3.06 -0.49 -3.55 SiO2
Chalcedony 3.06* -0.49 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -4.71 3.34 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2
K_H -1.00 -1.00 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar 0.00* 0.88 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -5.40* 7.57 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H -1.00* -1.00 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz 3.49 -0.49 -3.98 SiO2
SiO2(a) 2.22 -0.49 -2.71 SiO2
Quartz 3.49* -0.49 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) 2.22* -0.49 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
@ -3567,18 +3567,18 @@ Si 6.702e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.84 -4.39 -3.55 SiO2
Chalcedony -0.84* -4.39 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -30.00 -33.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 8.00 8.00 0.00 KH
Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4
K-feldspar 0.00* 0.88 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 8.00* 8.00 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -2.39* 3.31 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -23.19 -26.08 -2.89 O2
Quartz -0.41 -4.39 -3.98 SiO2
SiO2(a) -1.68 -4.39 -2.71 SiO2
Quartz -0.41* -4.39 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -1.68* -4.39 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 2.
@ -3640,18 +3640,18 @@ Si 6.412e-04
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony 0.36 -3.19 -3.55 SiO2
Chalcedony 0.36* -3.19 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 4.41 4.41 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar 0.00* 0.88 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 4.41* 4.41 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz 0.79 -3.19 -3.98 SiO2
SiO2(a) -0.48 -3.19 -2.71 SiO2
Quartz 0.79* -3.19 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -0.48* -3.19 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 3.
@ -3713,18 +3713,18 @@ Si 6.390e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Chalcedony -1.64* -5.20 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -4.00 -3.13 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K_H 4.41 4.41 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -4.00* -3.13 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica 0.00* 12.97 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H 4.41* 4.41 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
Quartz -1.21* -5.20 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.48* -5.20 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Initial solution 4.
@ -3786,18 +3786,18 @@ Si 6.392e-06
Phase SI log IAP log K(298 K, 1 atm)
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Chalcedony -1.64* -5.20 -3.55 SiO2 Delta_V 56.00 cm3/mol
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
K-feldspar -9.41 -8.54 0.88 KAlSi3O8
K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2
K_H -1.00 -1.00 0.00 KH
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-feldspar -9.41* -8.54 0.88 KAlSi3O8 Delta_V 177.03 cm3/mol
K-mica -5.41* 7.56 12.97 KAl3Si3O10(OH)2 Delta_V 177.03 cm3/mol
K_H -1.00* -1.00 0.00 KH Delta_V 9.03 cm3/mol
Kaolinite -0.00* 5.71 5.71 Al2Si2O5(OH)4 Delta_V 112.00 cm3/mol
O2(g) -39.19 -42.08 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
Quartz -1.21* -5.20 -3.98 SiO2 Delta_V 56.00 cm3/mol
SiO2(a) -2.48* -5.20 -2.71 SiO2 Delta_V 56.00 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.

438
ex7.out
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22
ex7.sel
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@ -1,16 +1,16 @@
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5000 -26.1989 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1597 -0.0002 -3.4911 -8.0864 1.1000e+00 1.3518e-04 3.0067e-03 8.5072e-06 1.2284e-04 3.9667e-08 0.0000e+00
2 react 4.0000e-03 -1.0937 -0.0052 -3.3105 -8.0228 1.1000e+00 7.1146e-04 1.5824e-02 5.2128e-05 6.3903e-04 3.1639e-07 0.0000e+00
2 react 8.0000e-03 -0.9117 -0.0244 -2.8894 -7.8877 1.1000e+00 3.1430e-03 6.9907e-02 3.5018e-04 2.7009e-03 3.6858e-06 0.0000e+00
2 react 1.6000e-02 -0.7186 -0.0582 -2.4625 -7.7593 1.1000e+00 8.5745e-03 1.9071e-01 1.4900e-03 6.8168e-03 2.6875e-05 0.0000e+00
2 react 3.2000e-02 -0.5494 -0.1092 -2.0389 -7.6301 1.1000e+00 2.1309e-02 4.7395e-01 5.4678e-03 1.5065e-02 1.7712e-04 0.0000e+00
2 react 6.4000e-02 -0.4332 -0.1665 -1.7268 -7.5391 1.1000e+00 5.1202e-02 1.1388e+00 1.7167e-02 3.1724e-02 8.7314e-04 0.0000e+00
2 react 1.2500e-01 -0.3717 -0.2093 -1.5737 -7.5017 1.1000e+00 1.1352e-01 2.5248e+00 4.3849e-02 6.3726e-02 2.7539e-03 0.0000e+00
2 react 2.5000e-01 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+00 2.4517e-01 5.4531e+00 1.0183e-01 1.2946e-01 7.0001e-03 0.0000e+00
2 react 1.0000e-03 -1.3544 -0.4402 -3.8960 -8.3808 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2453 -0.1392 -3.6435 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1597 -0.0002 -3.4910 -8.0863 1.1000e+00 1.3518e-04 3.0067e-03 8.5072e-06 1.2284e-04 3.9675e-08 0.0000e+00
2 react 4.0000e-03 -1.0937 -0.0052 -3.3104 -8.0227 1.1000e+00 7.1146e-04 1.5824e-02 5.2128e-05 6.3903e-04 3.1645e-07 0.0000e+00
2 react 8.0000e-03 -0.9117 -0.0244 -2.8893 -7.8876 1.1000e+00 3.1430e-03 6.9907e-02 3.5018e-04 2.7009e-03 3.6866e-06 0.0000e+00
2 react 1.6000e-02 -0.7186 -0.0582 -2.4624 -7.7592 1.1000e+00 8.5745e-03 1.9071e-01 1.4900e-03 6.8168e-03 2.6879e-05 0.0000e+00
2 react 3.2000e-02 -0.5494 -0.1092 -2.0388 -7.6301 1.1000e+00 2.1309e-02 4.7395e-01 5.4678e-03 1.5065e-02 1.7714e-04 0.0000e+00
2 react 6.4000e-02 -0.4332 -0.1665 -1.7268 -7.5391 1.1000e+00 5.1202e-02 1.1388e+00 1.7167e-02 3.1724e-02 8.7321e-04 0.0000e+00
2 react 1.2500e-01 -0.3717 -0.2094 -1.5737 -7.5017 1.1000e+00 1.1352e-01 2.5248e+00 4.3849e-02 6.3726e-02 2.7540e-03 0.0000e+00
2 react 2.5000e-01 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+00 2.4517e-01 5.4531e+00 1.0183e-01 1.2946e-01 7.0003e-03 0.0000e+00
2 react 5.0000e-01 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+00 5.1067e-01 1.1358e+01 2.1964e-01 2.6101e-01 1.5690e-02 0.0000e+00
2 react 1.0000e+00 -0.3176 -0.2574 -1.4562 -7.4813 1.1000e+00 1.0428e+00 2.3193e+01 4.5620e-01 5.2412e-01 3.3161e-02 0.0000e+00
3 i_gas -99 -1.5000 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
@ -25,4 +25,4 @@
3 react 1.2500e-01 -1.0375 -1.1601 -2.3528 -7.9980 1.9622e-01 1.8599e-01 2.3190e+01 8.6937e-02 6.5561e-02 4.2062e-03 0.0000e+00
3 react 2.5000e-01 -0.8189 -0.8592 -2.0546 -7.8181 3.2976e-01 3.1256e-01 2.3190e+01 1.4384e-01 1.3108e-01 8.3591e-03 0.0000e+00
3 react 5.0000e-01 -0.5658 -0.5583 -1.7563 -7.6510 5.9669e-01 5.6557e-01 2.3190e+01 2.5759e-01 2.6209e-01 1.6614e-02 0.0000e+00
3 react 1.0000e+00 -0.2909 -0.2573 -1.4568 -7.4916 1.1305e+00 1.0715e+00 2.3190e+01 4.8506e-01 5.2408e-01 3.3109e-02 0.0000e+00
3 react 1.0000e+00 -0.2909 -0.2573 -1.4568 -7.4916 1.1305e+00 1.0715e+00 2.3190e+01 4.8506e-01 5.2408e-01 3.3110e-02 0.0000e+00

48
ex9.out
View File

@ -222,9 +222,9 @@ O(0) 5.466e-04
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 12.91 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
-----------------------------------------
Beginning of batch-reaction calculations.
@ -326,9 +326,9 @@ O(0) 5.466e-04
Goethite 6.64 5.64 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
@ -424,9 +424,9 @@ O(0) 5.466e-04
Goethite 6.65 5.65 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
@ -522,9 +522,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
@ -620,9 +620,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
@ -718,9 +718,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
@ -816,9 +816,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
@ -914,9 +914,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 8.
@ -1012,9 +1012,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 9.
@ -1110,9 +1110,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 10.
@ -1208,9 +1208,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 11.
@ -1306,9 +1306,9 @@ O(0) 5.466e-04
Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.26 -44.41 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -5.66 -4.08 1.58 NaCl
Halite -5.66* -4.08 1.58 NaCl Delta_V 16.61 cm3/mol
O2(g) -0.67 -3.56 -2.89 O2
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.