diff --git a/ex1.out b/ex1.out index d9968125..fb4bd617 100644 --- a/ex1.out +++ b/ex1.out @@ -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. diff --git a/ex10.out b/ex10.out index f6eb083d..dea3142c 100644 --- a/ex10.out +++ b/ex10.out @@ -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. diff --git a/ex11.out b/ex11.out index 31599e61..1f6bb8a7 100644 --- a/ex11.out +++ b/ex11.out @@ -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. diff --git a/ex13a.out b/ex13a.out index 40fa462e..28adf5a1 100644 --- a/ex13a.out +++ b/ex13a.out @@ -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. diff --git a/ex13ac.out b/ex13ac.out index 0fb30552..d471be27 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -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. diff --git a/ex13b.out b/ex13b.out index c287a3ce..14357deb 100644 --- a/ex13b.out +++ b/ex13b.out @@ -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. diff --git a/ex13c.out b/ex13c.out index 0f41a719..d4193371 100644 --- a/ex13c.out +++ b/ex13c.out @@ -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. diff --git a/ex16.out b/ex16.out index 8ea0d22e..29036643 100644 --- a/ex16.out +++ b/ex16.out @@ -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. diff --git a/ex17.out b/ex17.out index d6ff7763..380dd59c 100644 --- a/ex17.out +++ b/ex17.out @@ -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. diff --git a/ex17b.out b/ex17b.out index ccfc28f7..4ec1ec1d 100644 --- a/ex17b.out +++ b/ex17b.out @@ -148,46 +148,46 @@ 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. ----------------------------------------- Beginning of batch-reaction calculations. @@ -303,46 +303,46 @@ 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 -3.85 cm3/mol + Aragonite -0.26* -8.48 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -5.83* -7.61 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -8.02* -3.57 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -6.62* -8.96 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -3.25* -14.13 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -14.64* -15.41 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.07* -8.48 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -11.07* -6.74 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 + Dolomite 0.83* -16.25 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -2.95* -4.83 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -6.20* -15.62 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -9.68* -13.48 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -4.41* -9.65 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.93* -5.51 -4.58 CaSO4:2H2O Delta_V -3.85 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 16.61 cm3/mol + Hexahydrite -3.19* -4.82 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -7.79* -7.99 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -6.06* -16.12 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -4.68* -4.80 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -8.14* -13.81 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -3.93* -4.82 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -8.44* -12.42 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.06* -7.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -2.98* -4.19 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -75.64* -86.45 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.64* -14.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -6.34* -7.16 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.62* -7.79 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -3.53* -4.82 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -6.38* -15.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -9.68* -23.43 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.65* -14.84 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -8.10* -12.43 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -4.07* -3.17 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -5.67* -13.12 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -10.13* -21.51 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 2. @@ -454,46 +454,46 @@ S(6) 4.345e-02 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.65 -5.01 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.89 -6.66 -1.78 K2SO4 - Bischofite -6.82 -2.36 4.46 MgCl2:6H2O - Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 - Epsomite -2.45 -4.34 -1.88 MgSO4:7H2O - Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.76 -11.57 -3.80 NaK3(SO4)2 - Glauberite -2.91 -8.15 -5.25 Na2Ca(SO4)2 - Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O + Anhydrite -0.65* -5.01 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -4.89* -6.66 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -6.82* -2.36 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -5.10* -7.44 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -3.13* -14.01 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -12.06* -12.83 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -9.04* -4.71 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 + Dolomite 1.03* -16.06 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -2.45* -4.34 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.59* -15.01 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -7.76* -11.57 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -2.91* -8.15 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.45* -5.03 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.52 -0.01 1.51 H2O - Halite -2.16 -0.59 1.57 NaCl - Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O - Kainite -6.44 -6.64 -0.19 KMgClSO4:3H2O - Kalicinite -5.80 -15.86 -10.06 KHCO3 - Kieserite -4.14 -4.26 -0.12 MgSO4:H2O - Labile_S -5.65 -11.32 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O - Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.18 -7.65 -7.83 MgCO3 - Mirabilite -2.05 -3.27 -1.21 Na2SO4:10H2O - Misenite -70.62 -81.42 -10.81 K8H6(SO4)7 - Nahcolite -3.36 -14.10 -10.74 NaHCO3 - Natron -5.84 -6.67 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O - Pentahydrite -3.03 -4.31 -1.28 MgSO4:5H2O - Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -7.21 -20.95 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.66 -10.99 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.25 -2.35 0.90 KCl - Syngenite -4.23 -11.68 -7.45 K2Ca(SO4)2:H2O - Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O - + Halite -2.16* -0.59 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.69* -4.32 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -6.44* -6.64 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.80* -15.86 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -4.14* -4.26 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -5.65* -11.32 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -3.41* -4.30 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -6.98* -10.96 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.18* -7.65 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -2.05* -3.27 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -70.62* -81.42 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.36* -14.10 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.84* -6.67 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.52* -7.69 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -3.03* -4.31 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.74* -14.98 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -7.21* -20.95 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.58* -14.77 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -6.66* -10.99 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -3.25* -2.35 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -4.23* -11.68 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -9.29* -20.67 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 3. @@ -605,46 +605,46 @@ S(6) 5.466e-02 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.53 -4.89 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.69 -6.47 -1.78 K2SO4 - Bischofite -6.53 -2.07 4.46 MgCl2:6H2O - Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.12 -14.00 -10.88 Mg(OH)2 - Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 - Epsomite -2.35 -4.23 -1.88 MgSO4:7H2O - Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.36 -11.16 -3.80 NaK3(SO4)2 - Glauberite -2.57 -7.81 -5.25 Na2Ca(SO4)2 - Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O + Anhydrite -0.53* -4.89 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -4.69* -6.47 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -6.53* -2.07 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -4.76* -7.11 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -3.12* -14.00 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -11.53* -12.30 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -8.57* -4.24 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 + Dolomite 1.04* -16.04 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -2.35* -4.23 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.51* -14.93 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -7.36* -11.16 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -2.57* -7.81 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.34* -4.92 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.53 -0.02 1.51 H2O - Halite -1.96 -0.39 1.57 NaCl - Hexahydrite -2.58 -4.21 -1.63 MgSO4:6H2O - Kainite -6.14 -6.33 -0.19 KMgClSO4:3H2O - Kalicinite -5.76 -15.82 -10.06 KHCO3 - Kieserite -4.01 -4.13 -0.12 MgSO4:H2O - Labile_S -5.10 -10.77 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O - Leonite -6.67 -10.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.20 -7.64 -7.83 MgCO3 - Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O - Misenite -69.48 -80.29 -10.81 K8H6(SO4)7 - Nahcolite -3.31 -14.05 -10.74 NaHCO3 - Natron -5.78 -6.60 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.91 -4.20 -1.28 MgSO4:5H2O - Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -6.65 -20.39 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.35 -10.68 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.06 -2.16 0.90 KCl - Syngenite -3.92 -11.37 -7.45 K2Ca(SO4)2:H2O - Trona -9.15 -20.53 -11.38 Na3H(CO3)2:2H2O - + Halite -1.96* -0.39 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.58* -4.21 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -6.14* -6.33 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.76* -15.82 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -4.01* -4.13 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -5.10* -10.77 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -3.29* -4.18 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -6.67* -10.65 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.20* -7.64 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.87* -3.08 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -69.48* -80.29 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.31* -14.05 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.78* -6.60 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.52* -7.68 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.91* -4.20 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.65* -14.88 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -6.65* -20.39 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.58* -14.77 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -6.35* -10.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -3.06* -2.16 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -3.92* -11.37 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -9.15* -20.53 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 4. @@ -756,46 +756,46 @@ S(6) 7.366e-02 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.36 -4.72 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.44 -6.21 -1.78 K2SO4 - Bischofite -6.14 -1.68 4.46 MgCl2:6H2O - Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.11 -13.99 -10.88 Mg(OH)2 - Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 - Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O - Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.84 -10.64 -3.80 NaK3(SO4)2 - Glauberite -2.11 -7.36 -5.25 Na2Ca(SO4)2 - Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O + Anhydrite -0.36* -4.72 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -4.44* -6.21 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -6.14* -1.68 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -4.31* -6.66 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -3.11* -13.99 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -10.83* -11.61 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -7.93* -3.60 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 + Dolomite 1.06* -16.03 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -2.20* -4.08 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.42* -14.84 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -6.84* -10.64 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -2.11* -7.36 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.18* -4.76 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.53 -0.02 1.51 H2O - Halite -1.70 -0.13 1.57 NaCl - Hexahydrite -2.43 -4.06 -1.63 MgSO4:6H2O - Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O - Kalicinite -5.73 -15.78 -10.06 KHCO3 - Kieserite -3.83 -3.95 -0.12 MgSO4:H2O - Labile_S -4.37 -10.04 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.13 -4.02 -0.89 MgSO4:4H2O - Leonite -6.25 -10.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.21 -7.62 -7.83 MgCO3 - Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O - Misenite -67.99 -78.79 -10.81 K8H6(SO4)7 - Nahcolite -3.25 -14.00 -10.74 NaHCO3 - Natron -5.72 -6.54 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.75 -4.04 -1.28 MgSO4:5H2O - Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -5.88 -19.62 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.59 -14.78 -5.19 Ca(OH)2 - Schoenite -5.95 -10.28 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.82 -1.92 0.90 KCl - Syngenite -3.51 -10.95 -7.45 K2Ca(SO4)2:H2O - Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O - + Halite -1.70* -0.13 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.43* -4.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -5.72* -5.91 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.73* -15.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -3.83* -3.95 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -4.37* -10.04 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -3.13* -4.02 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -6.25* -10.23 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.21* -7.62 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.64* -2.85 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -67.99* -78.79 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.25* -14.00 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.72* -6.54 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.52* -7.68 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.75* -4.04 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.54* -14.78 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -5.88* -19.62 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.59* -14.78 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -5.95* -10.28 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -2.82* -1.92 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -3.51* -10.95 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -8.98* -20.37 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 5. @@ -907,46 +907,46 @@ S(6) 1.074e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.15 -4.51 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.10 -5.88 -1.78 K2SO4 - Bischofite -5.51 -1.05 4.46 MgCl2:6H2O - Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.03 -13.91 -10.88 Mg(OH)2 - Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2 - Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O - Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 - Glauberite -1.49 -6.73 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Anhydrite -0.15* -4.51 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -4.10* -5.88 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -5.51* -1.05 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -3.64* -5.99 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -3.03* -13.91 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -9.80* -10.57 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -6.93* -2.60 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 + Dolomite 1.16* -15.93 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.99* -3.87 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.28* -14.70 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -6.12* -9.93 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -1.49* -6.73 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.54 -0.03 1.51 H2O - Halite -1.29 0.28 1.57 NaCl - Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O - Kainite -5.08 -5.28 -0.19 KMgClSO4:3H2O - Kalicinite -5.67 -15.73 -10.06 KHCO3 - Kieserite -3.54 -3.66 -0.12 MgSO4:H2O - Labile_S -3.36 -9.03 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.88 -3.77 -0.89 MgSO4:4H2O - Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.31 -7.52 -7.83 MgCO3 - Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O - Misenite -66.05 -76.86 -10.81 K8H6(SO4)7 - Nahcolite -3.16 -13.90 -10.74 NaHCO3 - Natron -5.64 -6.47 -0.82 Na2CO3:10H2O - Nesquehonite -2.46 -7.63 -5.17 MgCO3:3H2O - Pentahydrite -2.52 -3.80 -1.28 MgSO4:5H2O - Pirssonite -5.36 -14.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.85 -18.59 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.60 -14.79 -5.19 Ca(OH)2 - Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.45 -1.55 0.90 KCl - Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O - Trona -8.71 -20.09 -11.38 Na3H(CO3)2:2H2O - + Halite -1.29* 0.28 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.20* -3.84 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -5.08* -5.28 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.67* -15.73 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -3.54* -3.66 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -3.36* -9.03 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -2.88* -3.77 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -5.66* -9.64 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.31* -7.52 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.36* -2.57 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -66.05* -76.86 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.16* -13.90 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.64* -6.47 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.46* -7.63 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.52* -3.80 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.36* -14.60 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -4.85* -18.59 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.60* -14.79 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -5.38* -9.71 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -2.45* -1.55 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.97* -10.42 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -8.71* -20.09 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 6. @@ -1058,46 +1058,46 @@ S(6) 1.169e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.14 -4.50 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.00 -5.78 -1.78 K2SO4 - Bischofite -5.27 -0.82 4.46 MgCl2:6H2O - Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.94 -13.82 -10.88 Mg(OH)2 - Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 - Epsomite -1.92 -3.81 -1.88 MgSO4:7H2O - Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.91 -9.71 -3.80 NaK3(SO4)2 - Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Anhydrite -0.14* -4.50 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -4.00* -5.78 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -5.27* -0.82 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -3.42* -5.77 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -2.94* -13.82 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -9.41* -10.18 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -6.56* -2.23 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 + Dolomite 1.25* -15.83 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.92* -3.81 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.19* -14.61 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -5.91* -9.71 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -1.34* -6.59 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.55 -0.04 1.51 H2O - Halite -1.14 0.43 1.57 NaCl - Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O - Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O - Kalicinite -5.63 -15.69 -10.06 KHCO3 - Kieserite -3.43 -3.56 -0.12 MgSO4:H2O - Labile_S -3.09 -8.76 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O - Leonite -5.48 -9.46 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.41 -7.42 -7.83 MgCO3 - Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O - Misenite -65.63 -76.44 -10.81 K8H6(SO4)7 - Nahcolite -3.10 -13.84 -10.74 NaHCO3 - Natron -5.59 -6.41 -0.82 Na2CO3:10H2O - Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O - Pentahydrite -2.44 -3.72 -1.28 MgSO4:5H2O - Pirssonite -5.25 -14.49 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.63 -18.37 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.61 -14.80 -5.19 Ca(OH)2 - Schoenite -5.21 -9.54 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.31 -1.41 0.90 KCl - Syngenite -2.87 -10.32 -7.45 K2Ca(SO4)2:H2O - Trona -8.54 -19.92 -11.38 Na3H(CO3)2:2H2O - + Halite -1.14* 0.43 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.13* -3.76 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -4.86* -5.05 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.63* -15.69 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -3.43* -3.56 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -3.09* -8.76 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -2.79* -3.68 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -5.48* -9.46 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.41* -7.42 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.29* -2.50 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -65.63* -76.44 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.10* -13.84 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.59* -6.41 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.38* -7.55 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.44* -3.72 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.25* -14.49 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -4.63* -18.37 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.61* -14.80 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -5.21* -9.54 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -2.31* -1.41 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.87* -10.32 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -8.54* -19.92 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 7. @@ -1209,46 +1209,46 @@ S(6) 1.294e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.12 -4.48 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.88 -5.66 -1.78 K2SO4 - Bischofite -4.98 -0.52 4.46 MgCl2:6H2O - Bloedite -3.15 -5.49 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.82 -13.70 -10.88 Mg(OH)2 - Burkeite -8.92 -9.70 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -6.11 -1.78 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.38 -15.70 -17.08 CaMg(CO3)2 - Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O - Gaylussite -5.09 -14.51 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.64 -9.45 -3.80 NaK3(SO4)2 - Glauberite -1.16 -6.40 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Anhydrite -0.12* -4.48 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -3.88* -5.66 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -4.98* -0.52 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -3.15* -5.49 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -2.82* -13.70 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -8.92* -9.70 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -6.11* -1.78 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 + Dolomite 1.38* -15.70 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.84* -3.72 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.09* -14.51 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -5.64* -9.45 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -1.16* -6.40 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.56 -0.05 1.51 H2O - Halite -0.96 0.61 1.57 NaCl - Hexahydrite -2.04 -3.67 -1.63 MgSO4:6H2O - Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O - Kalicinite -5.58 -15.64 -10.06 KHCO3 - Kieserite -3.30 -3.42 -0.12 MgSO4:H2O - Labile_S -2.75 -8.43 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O - Leonite -5.25 -9.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.54 -7.29 -7.83 MgCO3 - Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O - Misenite -65.12 -75.93 -10.81 K8H6(SO4)7 - Nahcolite -3.03 -13.77 -10.74 NaHCO3 - Natron -5.53 -6.35 -0.82 Na2CO3:10H2O - Nesquehonite -2.28 -7.45 -5.17 MgCO3:3H2O - Pentahydrite -2.34 -3.62 -1.28 MgSO4:5H2O - Pirssonite -5.12 -14.36 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.34 -18.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.62 -14.81 -5.19 Ca(OH)2 - Schoenite -5.00 -9.33 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.15 -1.25 0.90 KCl - Syngenite -2.74 -10.19 -7.45 K2Ca(SO4)2:H2O - Trona -8.34 -19.72 -11.38 Na3H(CO3)2:2H2O - + Halite -0.96* 0.61 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -2.04* -3.67 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -4.58* -4.77 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.58* -15.64 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -3.30* -3.42 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -2.75* -8.43 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -2.68* -3.57 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -5.25* -9.23 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.54* -7.29 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.21* -2.43 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -65.12* -75.93 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -3.03* -13.77 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.53* -6.35 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.28* -7.45 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.34* -3.62 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -5.12* -14.36 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -4.34* -18.08 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.62* -14.81 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -5.00* -9.33 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -2.15* -1.25 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.74* -10.19 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -8.34* -19.72 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 8. @@ -1360,46 +1360,46 @@ S(6) 1.469e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.09 -4.45 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.73 -5.51 -1.78 K2SO4 - Bischofite -4.60 -0.14 4.46 MgCl2:6H2O - Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.65 -13.53 -10.88 Mg(OH)2 - Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 - Epsomite -1.73 -3.61 -1.88 MgSO4:7H2O - Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 - Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Anhydrite -0.09* -4.45 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -3.73* -5.51 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -4.60* -0.14 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -2.77* -5.11 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -2.65* -13.53 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -8.29* -9.06 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -5.52* -1.19 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 + Dolomite 1.57* -15.52 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.73* -3.61 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.97* -14.39 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -5.31* -9.11 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.91* -6.15 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.57 -0.06 1.51 H2O - Halite -0.72 0.85 1.57 NaCl - Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O - Kainite -4.21 -4.40 -0.19 KMgClSO4:3H2O - Kalicinite -5.53 -15.59 -10.06 KHCO3 - Kieserite -3.10 -3.22 -0.12 MgSO4:H2O - Labile_S -2.31 -7.98 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.53 -3.41 -0.89 MgSO4:4H2O - Leonite -4.94 -8.92 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.72 -7.11 -7.83 MgCO3 - Mirabilite -1.14 -2.35 -1.21 Na2SO4:10H2O - Misenite -64.48 -75.28 -10.81 K8H6(SO4)7 - Nahcolite -2.94 -13.68 -10.74 NaHCO3 - Natron -5.48 -6.31 -0.82 Na2CO3:10H2O - Nesquehonite -2.14 -7.30 -5.17 MgCO3:3H2O - Pentahydrite -2.19 -3.48 -1.28 MgSO4:5H2O - Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.95 -17.69 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.63 -14.82 -5.19 Ca(OH)2 - Schoenite -4.72 -9.05 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.95 -1.05 0.90 KCl - Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O - Trona -8.09 -19.47 -11.38 Na3H(CO3)2:2H2O - + Halite -0.72* 0.85 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -1.91* -3.54 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -4.21* -4.40 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.53* -15.59 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -3.10* -3.22 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -2.31* -7.98 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -2.53* -3.41 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -4.94* -8.92 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 0.72* -7.11 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.14* -2.35 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -64.48* -75.28 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.94* -13.68 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.48* -6.31 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -2.14* -7.30 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -2.19* -3.48 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.96* -14.19 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -3.95* -17.69 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.63* -14.82 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -4.72* -9.05 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -1.95* -1.05 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.57* -10.02 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -8.09* -19.47 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 9. @@ -1511,46 +1511,46 @@ S(6) 1.746e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.04 -4.40 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.52 -5.30 -1.78 K2SO4 - Bischofite -4.07 0.39 4.46 MgCl2:6H2O - Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.38 -13.26 -10.88 Mg(OH)2 - Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 - Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O - Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 - Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Anhydrite -0.04* -4.40 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -3.52* -5.30 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -4.07* 0.39 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -2.20* -4.55 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -2.38* -13.26 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -7.36* -8.13 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -4.72* -0.39 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 + Dolomite 1.86* -15.22 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.56* -3.44 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.82* -14.24 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -4.84* -8.64 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.53* -5.78 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum 0.00* -4.58 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.60 -0.09 1.51 H2O - Halite -0.39 1.18 1.57 NaCl - Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O - Kainite -3.67 -3.86 -0.19 KMgClSO4:3H2O - Kalicinite -5.46 -15.52 -10.06 KHCO3 - Kieserite -2.78 -2.90 -0.12 MgSO4:H2O - Labile_S -1.66 -7.33 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O - Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.02 -6.82 -7.83 MgCO3 - Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O - Misenite -63.58 -74.39 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -5.46 -6.29 -0.82 Na2CO3:10H2O - Nesquehonite -1.92 -7.09 -5.17 MgCO3:3H2O - Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O - Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.34 -17.09 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.66 -14.85 -5.19 Ca(OH)2 - Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.68 -0.78 0.90 KCl - Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O - Trona -7.74 -19.12 -11.38 Na3H(CO3)2:2H2O - + Halite -0.39* 1.18 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -1.72* -3.35 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -3.67* -3.86 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.46* -15.52 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -2.78* -2.90 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -1.66* -7.33 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -2.28* -3.17 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -4.49* -8.47 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 1.02* -6.82 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.07* -2.28 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -63.58* -74.39 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.82* -13.56 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.46* -6.29 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -1.92* -7.09 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -1.98* -3.26 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.74* -13.97 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -3.34* -17.09 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.66* -14.85 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -4.32* -8.65 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -1.68* -0.78 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.34* -9.79 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.74* -19.12 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 10. @@ -1662,46 +1662,46 @@ S(6) 2.273e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.20 -4.97 -1.78 K2SO4 - Bischofite -3.42 1.03 4.46 MgCl2:6H2O - Bloedite -1.40 -3.75 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.92 -12.80 -10.88 Mg(OH)2 - Burkeite -6.12 -6.90 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.74 0.59 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 2.35 -14.73 -17.08 CaMg(CO3)2 - Epsomite -1.31 -3.19 -1.88 MgSO4:7H2O - Gaylussite -4.63 -14.05 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.13 -7.93 -3.80 NaK3(SO4)2 - Glauberite -0.07 -5.31 -5.25 Na2Ca(SO4)2 - Gypsum -0.04 -4.62 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -3.20* -4.97 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -3.42* 1.03 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -1.40* -3.75 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -1.92* -12.80 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.12* -6.90 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -3.74* 0.59 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 + Dolomite 2.35* -14.73 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -1.31* -3.19 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.63* -14.05 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -4.13* -7.93 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.07* -5.31 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.04* -4.62 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.64 -0.13 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -1.43 -3.06 -1.63 MgSO4:6H2O - Kainite -2.92 -3.11 -0.19 KMgClSO4:3H2O - Kalicinite -5.34 -15.40 -10.06 KHCO3 - Kieserite -2.29 -2.41 -0.12 MgSO4:H2O - Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.91 -2.80 -0.89 MgSO4:4H2O - Leonite -3.79 -7.77 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.51 -6.32 -7.83 MgCO3 - Mirabilite -1.04 -2.25 -1.21 Na2SO4:10H2O - Misenite -62.28 -73.08 -10.81 K8H6(SO4)7 - Nahcolite -2.64 -13.39 -10.74 NaHCO3 - Natron -5.47 -6.30 -0.82 Na2CO3:10H2O - Nesquehonite -1.55 -6.71 -5.17 MgCO3:3H2O - Pentahydrite -1.64 -2.93 -1.28 MgSO4:5H2O - Pirssonite -4.43 -13.66 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -2.49 -16.23 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -3.71 -8.03 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.34 -0.44 0.90 KCl - Syngenite -2.02 -9.47 -7.45 K2Ca(SO4)2:H2O - Trona -7.26 -18.64 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -1.43* -3.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -2.92* -3.11 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.34* -15.40 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -2.29* -2.41 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.85* -6.52 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -1.91* -2.80 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -3.79* -7.77 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 1.51* -6.32 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.04* -2.25 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -62.28* -73.08 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.64* -13.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.47* -6.30 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -1.55* -6.71 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -1.64* -2.93 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.43* -13.66 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -2.49* -16.23 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.70* -14.89 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -3.71* -8.03 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -1.34* -0.44 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -2.02* -9.47 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.26* -18.64 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 11. @@ -1813,46 +1813,46 @@ S(6) 3.319e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.62 -4.40 -1.78 K2SO4 - Bischofite -3.12 1.33 4.46 MgCl2:6H2O - Bloedite -0.96 -3.30 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.53 -12.41 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.19 1.14 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 2.76 -14.33 -17.08 CaMg(CO3)2 - Epsomite -0.95 -2.83 -1.88 MgSO4:7H2O - Gaylussite -4.59 -14.02 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.24 -7.04 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.05 -4.63 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.62* -4.40 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -3.12* 1.33 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.96* -3.30 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -1.53* -12.41 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -3.19* 1.14 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 + Dolomite 2.76* -14.33 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.95* -2.83 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.59* -14.02 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -3.24* -7.04 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.05* -4.63 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.65 -0.14 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -1.06 -2.69 -1.63 MgSO4:6H2O - Kainite -2.28 -2.47 -0.19 KMgClSO4:3H2O - Kalicinite -5.06 -15.11 -10.06 KHCO3 - Kieserite -1.89 -2.01 -0.12 MgSO4:H2O - Labile_S -0.73 -6.40 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.53 -2.42 -0.89 MgSO4:4H2O - Leonite -2.84 -6.82 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.91 -5.92 -7.83 MgCO3 - Mirabilite -1.03 -2.25 -1.21 Na2SO4:10H2O - Misenite -60.01 -70.81 -10.81 K8H6(SO4)7 - Nahcolite -2.61 -13.35 -10.74 NaHCO3 - Natron -5.47 -6.29 -0.82 Na2CO3:10H2O - Nesquehonite -1.16 -6.33 -5.17 MgCO3:3H2O - Pentahydrite -1.27 -2.56 -1.28 MgSO4:5H2O - Pirssonite -4.37 -13.61 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.53 -15.27 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -2.77 -7.09 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.09 -0.19 0.90 KCl - Syngenite -1.45 -8.90 -7.45 K2Ca(SO4)2:H2O - Trona -7.17 -18.55 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -1.06* -2.69 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -2.28* -2.47 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -5.06* -15.11 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.89* -2.01 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.73* -6.40 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -1.53* -2.42 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -2.84* -6.82 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 1.91* -5.92 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.03* -2.25 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -60.01* -70.81 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.61* -13.35 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.47* -6.29 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -1.16* -6.33 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -1.27* -2.56 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.37* -13.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -1.53* -15.27 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.70* -14.89 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -2.77* -7.09 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -1.09* -0.19 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -1.45* -8.90 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.17* -18.55 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 12. @@ -1964,46 +1964,46 @@ S(6) 3.737e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.43 -4.21 -1.78 K2SO4 - Bischofite -3.00 1.46 4.46 MgCl2:6H2O - Bloedite -0.82 -3.17 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.39 -12.27 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.97 1.36 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 2.90 -14.18 -17.08 CaMg(CO3)2 - Epsomite -0.83 -2.71 -1.88 MgSO4:7H2O - Gaylussite -4.61 -14.03 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.95 -6.75 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.06 -4.64 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.43* -4.21 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -3.00* 1.46 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.82* -3.17 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -1.39* -12.27 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.97* 1.36 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 + Dolomite 2.90* -14.18 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.83* -2.71 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.61* -14.03 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.95* -6.75 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.06* -4.64 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.65 -0.14 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.93 -2.57 -1.63 MgSO4:6H2O - Kainite -2.05 -2.24 -0.19 KMgClSO4:3H2O - Kalicinite -4.96 -15.02 -10.06 KHCO3 - Kieserite -1.75 -1.87 -0.12 MgSO4:H2O - Labile_S -0.74 -6.41 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.40 -2.29 -0.89 MgSO4:4H2O - Leonite -2.51 -6.49 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.06 -5.77 -7.83 MgCO3 - Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O - Misenite -59.23 -70.04 -10.81 K8H6(SO4)7 - Nahcolite -2.61 -13.36 -10.74 NaHCO3 - Natron -5.50 -6.32 -0.82 Na2CO3:10H2O - Nesquehonite -1.03 -6.19 -5.17 MgCO3:3H2O - Pentahydrite -1.14 -2.43 -1.28 MgSO4:5H2O - Pirssonite -4.38 -13.61 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.19 -14.94 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.44 -6.77 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.99 -0.09 0.90 KCl - Syngenite -1.26 -8.71 -7.45 K2Ca(SO4)2:H2O - Trona -7.18 -18.56 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.93* -2.57 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -2.05* -2.24 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.96* -15.02 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.75* -1.87 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.74* -6.41 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -1.40* -2.29 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -2.51* -6.49 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.06* -5.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.07* -2.28 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -59.23* -70.04 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.61* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.50* -6.32 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -1.03* -6.19 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -1.14* -2.43 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.38* -13.61 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -1.19* -14.94 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.71* -14.90 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -2.44* -6.77 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.99* -0.09 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -1.26* -8.71 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.18* -18.56 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 13. @@ -2115,46 +2115,46 @@ S(6) 4.487e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.18 -3.95 -1.78 K2SO4 - Bischofite -2.83 1.62 4.46 MgCl2:6H2O - Bloedite -0.65 -2.99 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.19 -12.07 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.67 1.66 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.10 -13.98 -17.08 CaMg(CO3)2 - Epsomite -0.66 -2.54 -1.88 MgSO4:7H2O - Gaylussite -4.64 -14.06 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.57 -6.37 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.07 -4.65 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.18* -3.95 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.83* 1.62 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.65* -2.99 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -1.19* -12.07 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.67* 1.66 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 + Dolomite 3.10* -13.98 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.66* -2.54 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.64* -14.06 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.57* -6.37 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.07* -4.65 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.66 -0.15 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.76 -2.40 -1.63 MgSO4:6H2O - Kainite -1.74 -1.93 -0.19 KMgClSO4:3H2O - Kalicinite -4.84 -14.89 -10.06 KHCO3 - Kieserite -1.55 -1.67 -0.12 MgSO4:H2O - Labile_S -0.75 -6.42 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.22 -2.11 -0.89 MgSO4:4H2O - Leonite -2.08 -6.06 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.26 -5.57 -7.83 MgCO3 - Mirabilite -1.12 -2.33 -1.21 Na2SO4:10H2O - Misenite -58.24 -69.05 -10.81 K8H6(SO4)7 - Nahcolite -2.62 -13.36 -10.74 NaHCO3 - Natron -5.55 -6.38 -0.82 Na2CO3:10H2O - Nesquehonite -0.84 -6.01 -5.17 MgCO3:3H2O - Pentahydrite -0.97 -2.25 -1.28 MgSO4:5H2O - Pirssonite -4.39 -13.62 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.75 -14.50 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.02 -6.35 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.87 0.03 0.90 KCl - Syngenite -1.01 -8.46 -7.45 K2Ca(SO4)2:H2O - Trona -7.19 -18.58 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.76* -2.40 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.74* -1.93 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.84* -14.89 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.55* -1.67 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.75* -6.42 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -1.22* -2.11 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -2.08* -6.06 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.26* -5.57 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.12* -2.33 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -58.24* -69.05 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.55* -6.38 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.84* -6.01 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.97* -2.25 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.39* -13.62 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.75* -14.50 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.71* -14.90 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -2.02* -6.35 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.87* 0.03 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -1.01* -8.46 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.19* -18.58 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 14. @@ -2266,46 +2266,46 @@ S(6) 5.489e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.95 -3.72 -1.78 K2SO4 - Bischofite -2.67 1.79 4.46 MgCl2:6H2O - Bloedite -0.47 -2.82 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.99 -11.87 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.39 1.94 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 - Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O - Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.22 -6.02 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum -0.08 -4.67 -4.58 CaSO4:2H2O + Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.95* -3.72 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.67* 1.79 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.47* -2.82 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.99* -11.87 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.39* 1.94 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 + Dolomite 3.31* -13.78 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.51* -2.39 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.67* -14.09 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.22* -6.02 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.08* -4.67 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.66 -0.15 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.60 -2.24 -1.63 MgSO4:6H2O - Kainite -1.44 -1.63 -0.19 KMgClSO4:3H2O - Kalicinite -4.72 -14.78 -10.06 KHCO3 - Kieserite -1.35 -1.48 -0.12 MgSO4:H2O - Labile_S -0.76 -6.43 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.05 -1.93 -0.89 MgSO4:4H2O - Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.46 -5.37 -7.83 MgCO3 - Mirabilite -1.19 -2.40 -1.21 Na2SO4:10H2O - Misenite -57.34 -68.14 -10.81 K8H6(SO4)7 - Nahcolite -2.62 -13.36 -10.74 NaHCO3 - Natron -5.62 -6.45 -0.82 Na2CO3:10H2O - Nesquehonite -0.66 -5.82 -5.17 MgCO3:3H2O - Pentahydrite -0.80 -2.08 -1.28 MgSO4:5H2O - Pirssonite -4.40 -13.64 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.33 -14.07 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.63 -5.96 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.75 0.15 0.90 KCl - Syngenite -0.79 -8.24 -7.45 K2Ca(SO4)2:H2O - Trona -7.21 -18.59 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.60* -2.24 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.44* -1.63 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.72* -14.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.35* -1.48 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.76* -6.43 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -1.05* -1.93 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.67* -5.65 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.46* -5.37 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.19* -2.40 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.34* -68.14 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.62* -6.45 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.66* -5.82 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.80* -2.08 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.40* -13.64 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.33* -14.07 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.72* -14.91 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.63* -5.96 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.75* 0.15 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.79* -8.24 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.21* -18.59 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 15. @@ -2417,46 +2417,46 @@ S(6) 5.918e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.87 -3.64 -1.78 K2SO4 - Bischofite -2.61 1.84 4.46 MgCl2:6H2O - Bloedite -0.41 -2.75 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.92 -11.80 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.30 2.03 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.38 -13.70 -17.08 CaMg(CO3)2 - Epsomite -0.45 -2.33 -1.88 MgSO4:7H2O - Gaylussite -4.69 -14.11 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.10 -5.91 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.09 -4.67 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.87* -3.64 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.61* 1.84 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.41* -2.75 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.92* -11.80 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.30* 2.03 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 + Dolomite 3.38* -13.70 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.45* -2.33 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.69* -14.11 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.10* -5.91 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.00* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.09* -4.67 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.66 -0.15 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O - Kainite -1.33 -1.53 -0.19 KMgClSO4:3H2O - Kalicinite -4.69 -14.74 -10.06 KHCO3 - Kieserite -1.28 -1.41 -0.12 MgSO4:H2O - Labile_S -0.77 -6.44 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.98 -1.87 -0.89 MgSO4:4H2O - Leonite -1.53 -5.51 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.54 -5.30 -7.83 MgCO3 - Mirabilite -1.22 -2.43 -1.21 Na2SO4:10H2O - Misenite -57.03 -67.84 -10.81 K8H6(SO4)7 - Nahcolite -2.62 -13.36 -10.74 NaHCO3 - Natron -5.65 -6.47 -0.82 Na2CO3:10H2O - Nesquehonite -0.59 -5.76 -5.17 MgCO3:3H2O - Pentahydrite -0.74 -2.02 -1.28 MgSO4:5H2O - Pirssonite -4.41 -13.64 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.18 -13.93 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.49 -5.82 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.71 0.19 0.90 KCl - Syngenite -0.71 -8.16 -7.45 K2Ca(SO4)2:H2O - Trona -7.22 -18.60 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.54* -2.18 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.33* -1.53 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.69* -14.74 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.28* -1.41 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.77* -6.44 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.98* -1.87 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.53* -5.51 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.54* -5.30 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.22* -2.43 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.03* -67.84 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.62* -13.36 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.65* -6.47 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.59* -5.76 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.74* -2.02 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.41* -13.64 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.18* -13.93 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.72* -14.91 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.49* -5.82 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.71* 0.19 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.71* -8.16 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.22* -18.60 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 16. @@ -2568,46 +2568,46 @@ S(6) 6.451e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.78 -3.56 -1.78 K2SO4 - Bischofite -2.55 1.91 4.46 MgCl2:6H2O - Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.84 -11.72 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -2.19 2.14 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.46 -13.62 -17.08 CaMg(CO3)2 - Epsomite -0.39 -2.27 -1.88 MgSO4:7H2O - Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O - Glaserite -1.98 -5.78 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.78* -3.56 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.55* 1.91 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.34* -2.68 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.84* -11.72 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.19* 2.14 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 + Dolomite 3.46* -13.62 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.39* -2.27 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.70* -14.12 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -1.98* -5.78 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.10* -4.68 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.67 -0.16 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.48 -2.12 -1.63 MgSO4:6H2O - Kainite -1.22 -1.41 -0.19 KMgClSO4:3H2O - Kalicinite -4.64 -14.70 -10.06 KHCO3 - Kieserite -1.20 -1.33 -0.12 MgSO4:H2O - Labile_S -0.77 -6.44 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.91 -1.80 -0.89 MgSO4:4H2O - Leonite -1.38 -5.36 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.62 -5.21 -7.83 MgCO3 - Mirabilite -1.25 -2.46 -1.21 Na2SO4:10H2O - Misenite -56.70 -67.51 -10.81 K8H6(SO4)7 - Nahcolite -2.62 -13.37 -10.74 NaHCO3 - Natron -5.68 -6.51 -0.82 Na2CO3:10H2O - Nesquehonite -0.52 -5.69 -5.17 MgCO3:3H2O - Pentahydrite -0.67 -1.96 -1.28 MgSO4:5H2O - Pirssonite -4.42 -13.65 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.02 -13.77 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.35 -5.68 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.67 0.23 0.90 KCl - Syngenite -0.63 -8.08 -7.45 K2Ca(SO4)2:H2O - Trona -7.22 -18.61 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.48* -2.12 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.22* -1.41 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.64* -14.70 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.20* -1.33 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.77* -6.44 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.91* -1.80 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.38* -5.36 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.62* -5.21 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.25* -2.46 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -56.70* -67.51 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.62* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.68* -6.51 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.52* -5.69 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.67* -1.96 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.42* -13.65 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.02* -13.77 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.35* -5.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.67* 0.23 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.63* -8.08 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.22* -18.61 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 17. @@ -2719,46 +2719,46 @@ S(6) 6.921e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.83 -3.60 -1.78 K2SO4 - Bischofite -2.49 1.96 4.46 MgCl2:6H2O - Bloedite -0.28 -2.62 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.77 -11.65 -10.88 Mg(OH)2 - Burkeite -5.92 -6.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.16 2.17 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.53 -13.55 -17.08 CaMg(CO3)2 - Epsomite -0.34 -2.22 -1.88 MgSO4:7H2O - Gaylussite -4.72 -14.14 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.04 -5.84 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum -0.10 -4.68 -4.58 CaSO4:2H2O + Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.83* -3.60 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.49* 1.96 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.28* -2.62 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.77* -11.65 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.92* -6.69 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.16* 2.17 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 + Dolomite 3.53* -13.55 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.34* -2.22 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.72* -14.14 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.04* -5.84 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite 0.00* -5.24 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.10* -4.68 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.67 -0.16 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.43 -2.06 -1.63 MgSO4:6H2O - Kainite -1.18 -1.37 -0.19 KMgClSO4:3H2O - Kalicinite -4.67 -14.73 -10.06 KHCO3 - Kieserite -1.13 -1.26 -0.12 MgSO4:H2O - Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.85 -1.74 -0.89 MgSO4:4H2O - Leonite -1.36 -5.34 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.69 -5.14 -7.83 MgCO3 - Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O - Misenite -56.88 -67.69 -10.81 K8H6(SO4)7 - Nahcolite -2.62 -13.37 -10.74 NaHCO3 - Natron -5.71 -6.53 -0.82 Na2CO3:10H2O - Nesquehonite -0.46 -5.62 -5.17 MgCO3:3H2O - Pentahydrite -0.62 -1.90 -1.28 MgSO4:5H2O - Pirssonite -4.42 -13.66 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.33 -5.66 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.69 0.21 0.90 KCl - Syngenite -0.68 -8.12 -7.45 K2Ca(SO4)2:H2O - Trona -7.23 -18.62 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.43* -2.06 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.18* -1.37 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.67* -14.73 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.13* -1.26 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.78* -6.45 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.85* -1.74 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.36* -5.34 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.69* -5.14 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.28* -2.49 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -56.88* -67.69 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.62* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.71* -6.53 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.46* -5.62 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.62* -1.90 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.42* -13.66 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.33* -5.66 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.69* 0.21 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.68* -8.12 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.23* -18.62 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 18. @@ -2870,46 +2870,46 @@ S(6) 7.388e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.90 -3.67 -1.78 K2SO4 - Bischofite -2.43 2.03 4.46 MgCl2:6H2O - Bloedite -0.22 -2.57 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.70 -11.58 -10.88 Mg(OH)2 - Burkeite -5.95 -6.72 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.12 2.21 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.61 -13.47 -17.08 CaMg(CO3)2 - Epsomite -0.29 -2.17 -1.88 MgSO4:7H2O - Gaylussite -4.74 -14.16 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.15 -5.96 -3.80 NaK3(SO4)2 - Glauberite -0.01 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.11 -4.69 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.90* -3.67 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.43* 2.03 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.22* -2.57 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.70* -11.58 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -5.95* -6.72 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.12* 2.21 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 + Dolomite 3.61* -13.47 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.29* -2.17 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.74* -14.16 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.15* -5.96 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.01* -5.25 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.11* -4.69 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.67 -0.16 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.37 -2.00 -1.63 MgSO4:6H2O - Kainite -1.14 -1.33 -0.19 KMgClSO4:3H2O - Kalicinite -4.71 -14.76 -10.06 KHCO3 - Kieserite -1.06 -1.18 -0.12 MgSO4:H2O - Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.79 -1.67 -0.89 MgSO4:4H2O - Leonite -1.37 -5.35 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.77 -5.06 -7.83 MgCO3 - Mirabilite -1.32 -2.53 -1.21 Na2SO4:10H2O - Misenite -57.18 -67.99 -10.81 K8H6(SO4)7 - Nahcolite -2.63 -13.37 -10.74 NaHCO3 - Natron -5.75 -6.57 -0.82 Na2CO3:10H2O - Nesquehonite -0.39 -5.56 -5.17 MgCO3:3H2O - Pentahydrite -0.55 -1.84 -1.28 MgSO4:5H2O - Pirssonite -4.44 -13.67 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.35 -5.68 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.72 0.18 0.90 KCl - Syngenite -0.75 -8.20 -7.45 K2Ca(SO4)2:H2O - Trona -7.25 -18.64 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.37* -2.00 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.14* -1.33 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.71* -14.76 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.06* -1.18 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.80* -6.47 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.79* -1.67 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.37* -5.35 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.77* -5.06 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.32* -2.53 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.18* -67.99 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.63* -13.37 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.75* -6.57 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.39* -5.56 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.55* -1.84 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.44* -13.67 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.35* -5.68 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.72* 0.18 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.75* -8.20 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.25* -18.64 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 19. @@ -3021,46 +3021,46 @@ S(6) 7.451e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.94 -3.71 -1.78 K2SO4 - Bischofite -2.37 2.09 4.46 MgCl2:6H2O - Bloedite -0.22 -2.56 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.66 -11.54 -10.88 Mg(OH)2 - Burkeite -6.04 -6.81 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.07 2.26 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.66 -13.43 -17.08 CaMg(CO3)2 - Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O - Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.23 -6.03 -3.80 NaK3(SO4)2 - Glauberite -0.04 -5.28 -5.25 Na2Ca(SO4)2 - Gypsum -0.11 -4.69 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.94* -3.71 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.37* 2.09 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.22* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.66* -11.54 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.04* -6.81 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.07* 2.26 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 + Dolomite 3.66* -13.43 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.26* -2.14 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.78* -14.20 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.23* -6.03 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.04* -5.28 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.11* -4.69 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.68 -0.17 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O - Kainite -1.11 -1.30 -0.19 KMgClSO4:3H2O - Kalicinite -4.73 -14.78 -10.06 KHCO3 - Kieserite -1.02 -1.14 -0.12 MgSO4:H2O - Labile_S -0.86 -6.54 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.75 -1.64 -0.89 MgSO4:4H2O - Leonite -1.37 -5.35 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.81 -5.02 -7.83 MgCO3 - Mirabilite -1.37 -2.59 -1.21 Na2SO4:10H2O - Misenite -57.34 -68.15 -10.81 K8H6(SO4)7 - Nahcolite -2.65 -13.39 -10.74 NaHCO3 - Natron -5.81 -6.63 -0.82 Na2CO3:10H2O - Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O - Pentahydrite -0.52 -1.81 -1.28 MgSO4:5H2O - Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.36 -5.69 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.73 0.17 0.90 KCl - Syngenite -0.79 -8.24 -7.45 K2Ca(SO4)2:H2O - Trona -7.30 -18.69 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.34* -1.97 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.11* -1.30 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.73* -14.78 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -1.02* -1.14 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.86* -6.54 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.75* -1.64 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.37* -5.35 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.81* -5.02 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.37* -2.59 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.34* -68.15 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.65* -13.39 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.81* -6.63 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.35* -5.52 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.52* -1.81 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.47* -13.70 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.73* -14.92 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.36* -5.69 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.73* 0.17 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.79* -8.24 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.30* -18.69 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 20. @@ -3172,46 +3172,46 @@ S(6) 7.525e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.98 -3.76 -1.78 K2SO4 - Bischofite -2.30 2.15 4.46 MgCl2:6H2O - Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.61 -11.49 -10.88 Mg(OH)2 - Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.01 2.32 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.71 -13.38 -17.08 CaMg(CO3)2 - Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O - Gaylussite -4.83 -14.25 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2 - Glauberite -0.07 -5.32 -5.25 Na2Ca(SO4)2 - Gypsum -0.12 -4.70 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -1.98* -3.76 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.30* 2.15 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.61* -11.49 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.14* -6.91 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -2.01* 2.32 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 + Dolomite 3.71* -13.38 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.23* -2.11 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.83* -14.25 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.31* -6.11 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.07* -5.32 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.12* -4.70 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.68 -0.17 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O - Kainite -1.07 -1.27 -0.19 KMgClSO4:3H2O - Kalicinite -4.75 -14.81 -10.06 KHCO3 - Kieserite -0.97 -1.09 -0.12 MgSO4:H2O - Labile_S -0.94 -6.61 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.72 -1.60 -0.89 MgSO4:4H2O - Leonite -1.38 -5.36 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.86 -4.97 -7.83 MgCO3 - Mirabilite -1.44 -2.65 -1.21 Na2SO4:10H2O - Misenite -57.53 -68.33 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.41 -10.74 NaHCO3 - Natron -5.87 -6.70 -0.82 Na2CO3:10H2O - Nesquehonite -0.31 -5.48 -5.17 MgCO3:3H2O - Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O - Pirssonite -4.51 -13.75 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.37 -5.70 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.73 0.17 0.90 KCl - Syngenite -0.84 -8.29 -7.45 K2Ca(SO4)2:H2O - Trona -7.36 -18.75 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 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 -1.07* -1.27 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.75* -14.81 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -0.97* -1.09 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -0.94* -6.61 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.72* -1.60 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.38* -5.36 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.86* -4.97 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.44* -2.65 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.53* -68.33 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.66* -13.41 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.87* -6.70 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.31* -5.48 -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 + Pirssonite -4.51* -13.75 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite 0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.74* -14.93 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.37* -5.70 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.73* 0.17 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.84* -8.29 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.36* -18.75 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 21. @@ -3323,46 +3323,46 @@ S(6) 7.612e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.03 -3.81 -1.78 K2SO4 - Bischofite -2.23 2.22 4.46 MgCl2:6H2O - Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.56 -11.44 -10.88 Mg(OH)2 - Burkeite -6.25 -7.02 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -1.94 2.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.76 -13.32 -17.08 CaMg(CO3)2 - Epsomite -0.20 -2.08 -1.88 MgSO4:7H2O - Gaylussite -4.89 -14.31 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.40 -6.20 -3.80 NaK3(SO4)2 - Glauberite -0.11 -5.35 -5.25 Na2Ca(SO4)2 - Gypsum -0.13 -4.71 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.03* -3.81 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.23* 2.22 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.56* -11.44 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.25* -7.02 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -1.94* 2.39 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 + Dolomite 3.76* -13.32 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.20* -2.08 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.89* -14.31 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.40* -6.20 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.11* -5.35 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.13* -4.71 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.68 -0.17 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.28 -1.91 -1.63 MgSO4:6H2O - Kainite -1.03 -1.23 -0.19 KMgClSO4:3H2O - Kalicinite -4.78 -14.83 -10.06 KHCO3 - Kieserite -0.92 -1.04 -0.12 MgSO4:H2O - Labile_S -1.02 -6.70 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.68 -1.56 -0.89 MgSO4:4H2O - Leonite -1.39 -5.37 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.92 -4.91 -7.83 MgCO3 - Mirabilite -1.52 -2.73 -1.21 Na2SO4:10H2O - Misenite -57.74 -68.54 -10.81 K8H6(SO4)7 - Nahcolite -2.69 -13.43 -10.74 NaHCO3 - Natron -5.95 -6.78 -0.82 Na2CO3:10H2O - Nesquehonite -0.27 -5.43 -5.17 MgCO3:3H2O - Pentahydrite -0.45 -1.74 -1.28 MgSO4:5H2O - Pirssonite -4.56 -13.79 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.39 -5.72 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.74 0.16 0.90 KCl - Syngenite -0.89 -8.34 -7.45 K2Ca(SO4)2:H2O - Trona -7.43 -18.81 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.28* -1.91 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -1.03* -1.23 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.78* -14.83 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -0.92* -1.04 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -1.02* -6.70 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.68* -1.56 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.39* -5.37 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.92* -4.91 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.52* -2.73 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.74* -68.54 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.69* -13.43 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -5.95* -6.78 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.27* -5.43 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.45* -1.74 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.56* -13.79 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.74* -14.93 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.39* -5.72 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.74* 0.16 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.89* -8.34 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.43* -18.81 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 22. @@ -3474,46 +3474,46 @@ S(6) 7.714e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.09 -3.86 -1.78 K2SO4 - Bischofite -2.15 2.30 4.46 MgCl2:6H2O - Bloedite -0.21 -2.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.50 -11.38 -10.88 Mg(OH)2 - Burkeite -6.39 -7.16 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.87 2.46 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.83 -13.25 -17.08 CaMg(CO3)2 - Epsomite -0.17 -2.05 -1.88 MgSO4:7H2O - Gaylussite -4.96 -14.38 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.51 -6.31 -3.80 NaK3(SO4)2 - Glauberite -0.15 -5.40 -5.25 Na2Ca(SO4)2 - Gypsum -0.14 -4.72 -4.58 CaSO4:2H2O + Anhydrite 0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.09* -3.86 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.15* 2.30 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.21* -2.55 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.50* -11.38 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.39* -7.16 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite 0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -1.87* 2.46 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 + Dolomite 3.83* -13.25 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.17* -2.05 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -4.96* -14.38 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.51* -6.31 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.15* -5.40 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.14* -4.72 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.69 -0.18 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.24 -1.87 -1.63 MgSO4:6H2O - Kainite -0.99 -1.18 -0.19 KMgClSO4:3H2O - Kalicinite -4.81 -14.86 -10.06 KHCO3 - Kieserite -0.86 -0.98 -0.12 MgSO4:H2O - Labile_S -1.12 -6.80 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.63 -1.52 -0.89 MgSO4:4H2O - Leonite -1.40 -5.38 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.99 -4.85 -7.83 MgCO3 - Mirabilite -1.61 -2.83 -1.21 Na2SO4:10H2O - Misenite -57.98 -68.78 -10.81 K8H6(SO4)7 - Nahcolite -2.71 -13.45 -10.74 NaHCO3 - Natron -6.05 -6.87 -0.82 Na2CO3:10H2O - Nesquehonite -0.22 -5.38 -5.17 MgCO3:3H2O - Pentahydrite -0.41 -1.70 -1.28 MgSO4:5H2O - Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.41 -5.74 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.74 0.16 0.90 KCl - Syngenite -0.95 -8.40 -7.45 K2Ca(SO4)2:H2O - Trona -7.51 -18.89 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.24* -1.87 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -0.99* -1.18 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.81* -14.86 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -0.86* -0.98 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -1.12* -6.80 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.63* -1.52 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.40* -5.38 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 2.99* -4.85 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.61* -2.83 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -57.98* -68.78 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.71* -13.45 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -6.05* -6.87 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.22* -5.38 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.41* -1.70 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.61* -13.85 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite 0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.75* -14.94 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.41* -5.74 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.74* 0.16 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -0.95* -8.40 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.51* -18.89 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. Reaction step 23. @@ -3625,46 +3625,46 @@ S(6) 7.834e-01 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.00 -4.36 -4.36 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.15 -3.93 -1.78 K2SO4 - Bischofite -2.06 2.40 4.46 MgCl2:6H2O - Bloedite -0.21 -2.56 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.43 -11.31 -10.88 Mg(OH)2 - Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -1.78 2.55 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite 3.91 -13.18 -17.08 CaMg(CO3)2 - Epsomite -0.14 -2.02 -1.88 MgSO4:7H2O - Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.63 -6.44 -3.80 NaK3(SO4)2 - Glauberite -0.21 -5.45 -5.25 Na2Ca(SO4)2 - Gypsum -0.15 -4.73 -4.58 CaSO4:2H2O + Anhydrite -0.00* -4.36 -4.36 CaSO4 Delta_V -3.85 cm3/mol + Aragonite -0.19* -8.41 -8.22 CaCO3 Delta_V -21.61 cm3/mol + Arcanite -2.15* -3.93 -1.78 K2SO4 Delta_V 32.04 cm3/mol + Bischofite -2.06* 2.40 4.46 MgCl2:6H2O Delta_V 14.49 cm3/mol + Bloedite -0.21* -2.56 -2.35 Na2Mg(SO4)2:4H2O Delta_V 4.39 cm3/mol + Brucite -0.43* -11.31 -10.88 Mg(OH)2 Delta_V -21.15 cm3/mol + Burkeite -6.55* -7.32 -0.77 Na6CO3(SO4)2 Delta_V 16.92 cm3/mol + Calcite -0.00* -8.41 -8.41 CaCO3 Delta_V -21.61 cm3/mol + Carnallite -1.78* 2.55 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 + Dolomite 3.91* -13.18 -17.08 CaMg(CO3)2 Delta_V -46.54 cm3/mol + Epsomite -0.14* -2.02 -1.88 MgSO4:7H2O Delta_V -7.17 cm3/mol + Gaylussite -5.05* -14.47 -9.42 CaNa2(CO3)2:5H2O Delta_V -27.81 cm3/mol + Glaserite -2.63* -6.44 -3.80 NaK3(SO4)2 Delta_V 53.84 cm3/mol + Glauberite -0.21* -5.45 -5.25 Na2Ca(SO4)2 Delta_V 7.71 cm3/mol + Gypsum -0.15* -4.73 -4.58 CaSO4:2H2O Delta_V -3.85 cm3/mol H2O(g) -1.69 -0.18 1.51 H2O - Halite -0.00 1.57 1.57 NaCl - Hexahydrite -0.20 -1.83 -1.63 MgSO4:6H2O - Kainite -0.93 -1.13 -0.19 KMgClSO4:3H2O - Kalicinite -4.84 -14.90 -10.06 KHCO3 - Kieserite -0.79 -0.91 -0.12 MgSO4:H2O - Labile_S -1.24 -6.91 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.58 -1.46 -0.89 MgSO4:4H2O - Leonite -1.41 -5.39 -3.98 K2Mg(SO4)2:4H2O - Magnesite 3.06 -4.77 -7.83 MgCO3 - Mirabilite -1.73 -2.94 -1.21 Na2SO4:10H2O - Misenite -58.25 -69.06 -10.81 K8H6(SO4)7 - Nahcolite -2.74 -13.48 -10.74 NaHCO3 - Natron -6.16 -6.98 -0.82 Na2CO3:10H2O - Nesquehonite -0.16 -5.32 -5.17 MgCO3:3H2O - Pentahydrite -0.36 -1.65 -1.28 MgSO4:5H2O - Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.43 -5.76 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.75 0.15 0.90 KCl - Syngenite -1.02 -8.47 -7.45 K2Ca(SO4)2:H2O - Trona -7.60 -18.99 -11.38 Na3H(CO3)2:2H2O - + Halite -0.00* 1.57 1.57 NaCl Delta_V 16.61 cm3/mol + Hexahydrite -0.20* -1.83 -1.63 MgSO4:6H2O Delta_V -7.17 cm3/mol + Kainite -0.93* -1.13 -0.19 KMgClSO4:3H2O Delta_V 19.68 cm3/mol + Kalicinite -4.84* -14.90 -10.06 KHCO3 Delta_V 5.25 cm3/mol + Kieserite -0.79* -0.91 -0.12 MgSO4:H2O Delta_V -7.17 cm3/mol + Labile_S -1.24* -6.91 -5.67 Na4Ca(SO4)3:2H2O Delta_V 19.27 cm3/mol + Leonhardite -0.58* -1.46 -0.89 MgSO4:4H2O Delta_V -7.17 cm3/mol + Leonite -1.41* -5.39 -3.98 K2Mg(SO4)2:4H2O Delta_V 24.87 cm3/mol + Magnesite 3.06* -4.77 -7.83 MgCO3 Delta_V -24.93 cm3/mol + Mirabilite -1.73* -2.94 -1.21 Na2SO4:10H2O Delta_V 11.56 cm3/mol + Misenite -58.25* -69.06 -10.81 K8H6(SO4)7 Delta_V 170.10 cm3/mol + Nahcolite -2.74* -13.48 -10.74 NaHCO3 Delta_V -4.99 cm3/mol + Natron -6.16* -6.98 -0.82 Na2CO3:10H2O Delta_V -6.20 cm3/mol + Nesquehonite -0.16* -5.32 -5.17 MgCO3:3H2O Delta_V -24.93 cm3/mol + Pentahydrite -0.36* -1.65 -1.28 MgSO4:5H2O Delta_V -7.17 cm3/mol + Pirssonite -4.68* -13.91 -9.23 Na2Ca(CO3)2:2H2O Delta_V -27.81 cm3/mol + Polyhalite -0.00* -13.74 -13.74 K2MgCa2(SO4)4:2H2O Delta_V 17.17 cm3/mol + Portlandite -9.75* -14.94 -5.19 Ca(OH)2 Delta_V -17.83 cm3/mol + Schoenite -1.43* -5.76 -4.33 K2Mg(SO4)2:6H2O Delta_V 24.87 cm3/mol + Sylvite -0.75* 0.15 0.90 KCl Delta_V 26.85 cm3/mol + Syngenite -1.02* -8.47 -7.45 K2Ca(SO4)2:H2O Delta_V 28.19 cm3/mol + Trona -7.60* -18.99 -11.38 Na3H(CO3)2:2H2O Delta_V -11.19 cm3/mol + * with Delta_V * (P - 1) / 2.3RT. ------------------ End of simulation. diff --git a/ex18.out b/ex18.out index 4448edc3..9fb207b0 100644 --- a/ex18.out +++ b/ex18.out @@ -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. diff --git a/ex2.out b/ex2.out index c342495a..953fc6de 100644 --- a/ex2.out +++ b/ex2.out @@ -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. diff --git a/ex21_radial.out b/ex21_radial.out index 58d9e334..b545ba94 100644 --- a/ex21_radial.out +++ b/ex21_radial.out @@ -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. diff --git a/ex3.out b/ex3.out index 68e96bf0..c5b973c5 100644 --- a/ex3.out +++ b/ex3.out @@ -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. diff --git a/ex4.out b/ex4.out index e504b980..ed56da10 100644 --- a/ex4.out +++ b/ex4.out @@ -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. diff --git a/ex5.out b/ex5.out index 90c06cc3..b03e6f29 100644 --- a/ex5.out +++ b/ex5.out @@ -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. diff --git a/ex6.out b/ex6.out index ce77f0e9..bcef4ec2 100644 --- a/ex6.out +++ b/ex6.out @@ -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. diff --git a/ex7.out b/ex7.out index 32b246a7..2224c54a 100644 --- a/ex7.out +++ b/ex7.out @@ -183,14 +183,14 @@ 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) -26.20 -29.06 -2.86 CH4 - CO2(g) -1.50 -2.97 -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) -26.20* -29.06 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.50* -2.97 -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) -57.95 -60.84 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. ------------------ End of simulation. @@ -297,7 +297,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 17 Total H = 1.110146e+02 Total O = 5.552186e+01 @@ -307,7 +307,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Species Molality Activity Molality Activity Gamma H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035 - OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040 + OH- 7.441e-08 6.790e-08 -7.128 -7.168 -0.040 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 @@ -315,12 +315,12 @@ C(4) 6.571e-03 HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 - CO3-2 2.048e-06 1.445e-06 -5.689 -5.840 -0.152 + CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 + CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 Ca 2.502e-03 Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 + CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 H(0) 8.575e-10 H2 4.287e-10 4.295e-10 -9.368 -9.367 0.001 @@ -328,7 +328,7 @@ N(-3) 6.986e-05 NH4+ 6.962e-05 6.338e-05 -4.157 -4.198 -0.041 NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 N(0) 1.394e-07 - N2 6.970e-08 6.981e-08 -7.157 -7.156 0.001 + N2 6.971e-08 6.983e-08 -7.157 -7.156 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 N(5) 0.000e+00 @@ -340,16 +340,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.28 -8.61 -8.34 CaCO3 - Calcite -0.13 -8.61 -8.48 CaCO3 - CH4(g) -0.44 -3.30 -2.86 CH4 - CO2(g) -1.35 -2.82 -1.47 CO2 + Aragonite -0.28* -8.61 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.13* -8.61 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.44* -3.30 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.35* -2.82 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.22 -9.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.90 -7.16 -3.26 N2 NH3(g) -8.38 -6.61 1.77 NH3 O2(g) -70.75 -73.65 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 2. @@ -398,7 +398,7 @@ Reaction 1. Irreversible reaction defined in simulation 2. Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 41 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -407,8 +407,8 @@ Reaction 1. Irreversible reaction defined in simulation 2. Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035 - OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040 + H+ 2.025e-07 1.869e-07 -6.693 -6.728 -0.035 + OH- 5.872e-08 5.356e-08 -7.231 -7.271 -0.040 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 @@ -416,20 +416,20 @@ C(4) 7.071e-03 HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038 - CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001 - CO3-2 1.640e-06 1.155e-06 -5.785 -5.937 -0.152 + CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 + CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 Ca 2.502e-03 Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038 - CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001 + CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 H(0) 9.576e-10 H2 4.788e-10 4.796e-10 -9.320 -9.319 0.001 N(-3) 1.398e-04 NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 - NH3 3.860e-07 3.867e-07 -6.413 -6.413 0.001 -N(0) 2.493e-07 - N2 1.247e-07 1.249e-07 -6.904 -6.904 0.001 + NH3 3.861e-07 3.867e-07 -6.413 -6.413 0.001 +N(0) 2.494e-07 + N2 1.247e-07 1.249e-07 -6.904 -6.903 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 N(5) 0.000e+00 @@ -441,16 +441,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.38 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -0.14 -3.00 -2.86 CH4 - CO2(g) -1.25 -2.71 -1.47 CO2 + Aragonite -0.38* -8.71 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.23* -8.71 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.14* -3.00 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.25* -2.71 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.17 -9.32 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.64 -6.90 -3.26 N2 NH3(g) -8.18 -6.41 1.77 NH3 O2(g) -70.85 -73.74 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 3. @@ -521,7 +521,7 @@ N2(g) -3.49 3.228e-04 0.000e+00 3.967e-08 3.967e-08 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.435e-07 2.246e-07 -6.614 -6.649 -0.035 + H+ 2.434e-07 2.245e-07 -6.614 -6.649 -0.035 OH- 4.888e-08 4.457e-08 -7.311 -7.351 -0.040 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.377e-03 @@ -530,19 +530,19 @@ C(4) 7.562e-03 HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 CO2 2.353e-03 2.357e-03 -2.628 -2.628 0.001 CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 - CaCO3 2.746e-06 2.750e-06 -5.561 -5.561 0.001 - CO3-2 1.386e-06 9.746e-07 -5.858 -6.011 -0.153 + CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 + CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 Ca 2.502e-03 Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 - CaCO3 2.746e-06 2.750e-06 -5.561 -5.561 0.001 + CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 CaOH+ 1.359e-09 1.241e-09 -8.867 -8.906 -0.039 H(0) 9.875e-10 H2 4.938e-10 4.946e-10 -9.306 -9.306 0.001 N(-3) 2.096e-04 NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 - NH3 4.818e-07 4.826e-07 -6.317 -6.316 0.001 -N(0) 3.541e-07 + NH3 4.819e-07 4.827e-07 -6.317 -6.316 0.001 +N(0) 3.542e-07 N2 1.771e-07 1.774e-07 -6.752 -6.751 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.423 -62.463 -0.041 @@ -555,16 +555,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.45 -8.79 -8.34 CaCO3 - Calcite -0.31 -8.79 -8.48 CaCO3 - CH4(g) -0.00 -2.86 -2.86 CH4 - CO2(g) -1.16 -2.63 -1.47 CO2 + Aragonite -0.45* -8.79 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.31* -8.79 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.00* -2.86 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.16* -2.63 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.16 -9.31 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.49 -6.75 -3.26 N2 NH3(g) -8.09 -6.32 1.77 NH3 O2(g) -70.88 -73.77 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 4. @@ -601,7 +601,7 @@ Component log P P Initial Final Delta CH4(g) -0.01 9.880e-01 0.000e+00 6.390e-04 6.390e-04 CO2(g) -1.09 8.060e-02 0.000e+00 5.213e-05 5.213e-05 H2O(g) -1.51 3.090e-02 0.000e+00 1.998e-05 1.998e-05 -N2(g) -3.31 4.892e-04 0.000e+00 3.164e-07 3.164e-07 +N2(g) -3.31 4.893e-04 0.000e+00 3.165e-07 3.165e-07 -----------------------------Solution composition------------------------------ @@ -626,7 +626,7 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.164e-07 3.164e-07 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.110187e+02 Total O = 5.552474e+01 @@ -635,8 +635,8 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.164e-07 3.164e-07 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 2.799e-07 2.581e-07 -6.553 -6.588 -0.035 - OH- 4.255e-08 3.879e-08 -7.371 -7.411 -0.040 + H+ 2.798e-07 2.580e-07 -6.553 -6.588 -0.035 + OH- 4.256e-08 3.879e-08 -7.371 -7.411 -0.040 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 C(-4) 1.361e-03 CH4 1.361e-03 1.364e-03 -2.866 -2.865 0.001 @@ -645,7 +645,7 @@ C(4) 8.018e-03 CO2 2.739e-03 2.744e-03 -2.562 -2.562 0.001 CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 - CO3-2 1.224e-06 8.593e-07 -5.912 -6.066 -0.153 + CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 Ca 2.502e-03 Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 @@ -655,9 +655,9 @@ H(0) 9.479e-10 H2 4.739e-10 4.748e-10 -9.324 -9.324 0.001 N(-3) 2.788e-04 NH4+ 2.783e-04 2.530e-04 -3.556 -3.597 -0.041 - NH3 5.578e-07 5.588e-07 -6.254 -6.253 0.001 -N(0) 5.367e-07 - N2 2.684e-07 2.688e-07 -6.571 -6.571 0.001 + NH3 5.579e-07 5.588e-07 -6.253 -6.253 0.001 +N(0) 5.368e-07 + N2 2.684e-07 2.689e-07 -6.571 -6.570 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.366 -62.407 -0.041 N(5) 0.000e+00 @@ -669,16 +669,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.51 -8.84 -8.34 CaCO3 - Calcite -0.36 -8.84 -8.48 CaCO3 - CH4(g) -0.01 -2.87 -2.86 CH4 - CO2(g) -1.09 -2.56 -1.47 CO2 + Aragonite -0.51* -8.84 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.36* -8.84 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.01* -2.87 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.09* -2.56 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.17 -9.32 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.31 -6.57 -3.26 N2 NH3(g) -8.02 -6.25 1.77 NH3 O2(g) -70.84 -73.73 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 5. @@ -715,7 +715,7 @@ Component log P P Initial Final Delta CH4(g) -0.02 9.453e-01 0.000e+00 2.701e-03 2.701e-03 CO2(g) -0.91 1.226e-01 0.000e+00 3.502e-04 3.502e-04 H2O(g) -1.51 3.090e-02 0.000e+00 8.828e-05 8.828e-05 -N2(g) -2.89 1.290e-03 0.000e+00 3.686e-06 3.686e-06 +N2(g) -2.89 1.290e-03 0.000e+00 3.687e-06 3.687e-06 -----------------------------Solution composition------------------------------ @@ -758,20 +758,20 @@ C(4) 9.718e-03 HCO3- 5.435e-03 4.968e-03 -2.265 -2.304 -0.039 CO2 4.165e-03 4.173e-03 -2.380 -2.380 0.001 CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039 - CaCO3 1.742e-06 1.745e-06 -5.759 -5.758 0.001 - CO3-2 8.931e-07 6.240e-07 -6.049 -6.205 -0.156 + CaCO3 1.742e-06 1.746e-06 -5.759 -5.758 0.001 + CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 Ca 2.502e-03 Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039 - CaCO3 1.742e-06 1.745e-06 -5.759 -5.758 0.001 + CaCO3 1.742e-06 1.746e-06 -5.759 -5.758 0.001 CaOH+ 8.116e-10 7.398e-10 -9.091 -9.131 -0.040 H(0) 8.441e-10 H2 4.221e-10 4.228e-10 -9.375 -9.374 0.001 N(-3) 5.512e-04 NH4+ 5.505e-04 4.997e-04 -3.259 -3.301 -0.042 - NH3 7.613e-07 7.626e-07 -6.118 -6.118 0.001 + NH3 7.613e-07 7.627e-07 -6.118 -6.118 0.001 N(0) 1.415e-06 - N2 7.076e-07 7.089e-07 -6.150 -6.149 0.001 + N2 7.077e-07 7.090e-07 -6.150 -6.149 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.240 -62.281 -0.041 N(5) 0.000e+00 @@ -783,16 +783,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.65 -8.98 -8.34 CaCO3 - Calcite -0.50 -8.98 -8.48 CaCO3 - CH4(g) -0.02 -2.88 -2.86 CH4 - CO2(g) -0.91 -2.38 -1.47 CO2 + Aragonite -0.65* -8.98 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.50* -8.98 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.02* -2.88 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.91* -2.38 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.22 -9.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.89 -6.15 -3.26 N2 NH3(g) -7.89 -6.12 1.77 NH3 O2(g) -70.74 -73.63 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 6. @@ -829,7 +829,7 @@ Component log P P Initial Final Delta CH4(g) -0.06 8.745e-01 0.000e+00 6.817e-03 6.817e-03 CO2(g) -0.72 1.911e-01 0.000e+00 1.490e-03 1.490e-03 H2O(g) -1.51 3.089e-02 0.000e+00 2.408e-04 2.408e-04 -N2(g) -2.46 3.448e-03 0.000e+00 2.687e-05 2.687e-05 +N2(g) -2.46 3.448e-03 0.000e+00 2.688e-05 2.688e-05 -----------------------------Solution composition------------------------------ @@ -863,8 +863,8 @@ N2(g) -2.46 3.448e-03 0.000e+00 2.687e-05 2.687e-05 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 5.813e-07 5.343e-07 -6.236 -6.272 -0.037 - OH- 2.063e-08 1.873e-08 -7.685 -7.727 -0.042 + H+ 5.812e-07 5.342e-07 -6.236 -6.272 -0.037 + OH- 2.064e-08 1.873e-08 -7.685 -7.727 -0.042 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 C(-4) 1.205e-03 CH4 1.205e-03 1.207e-03 -2.919 -2.918 0.001 @@ -873,7 +873,7 @@ C(4) 1.256e-02 HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 CaHCO3+ 1.245e-04 1.135e-04 -3.905 -3.945 -0.040 CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 - CO3-2 6.870e-07 4.754e-07 -6.163 -6.323 -0.160 + CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 Ca 2.502e-03 Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 CaHCO3+ 1.245e-04 1.135e-04 -3.905 -3.945 -0.040 @@ -884,7 +884,7 @@ H(0) 7.407e-10 N(-3) 1.063e-03 NH4+ 1.062e-03 9.610e-04 -2.974 -3.017 -0.043 NH3 1.023e-06 1.025e-06 -5.990 -5.989 0.001 -N(0) 3.782e-06 +N(0) 3.783e-06 N2 1.891e-06 1.895e-06 -5.723 -5.722 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.096 -62.138 -0.043 @@ -897,16 +897,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.77 -9.11 -8.34 CaCO3 - Calcite -0.63 -9.11 -8.48 CaCO3 - CH4(g) -0.06 -2.92 -2.86 CH4 - CO2(g) -0.72 -2.19 -1.47 CO2 + Aragonite -0.77* -9.11 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.63* -9.11 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.06* -2.92 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.72* -2.19 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.28 -9.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.46 -5.72 -3.26 N2 NH3(g) -7.76 -5.99 1.77 NH3 O2(g) -70.63 -73.52 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 7. @@ -943,7 +943,7 @@ Component log P P Initial Final Delta CH4(g) -0.11 7.777e-01 0.000e+00 1.507e-02 1.507e-02 CO2(g) -0.55 2.823e-01 0.000e+00 5.468e-03 5.468e-03 H2O(g) -1.51 3.089e-02 0.000e+00 5.984e-04 5.984e-04 -N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04 +N2(g) -2.04 9.144e-03 0.000e+00 1.771e-04 1.771e-04 -----------------------------Solution composition------------------------------ @@ -956,7 +956,7 @@ N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04 ----------------------------Description of solution---------------------------- pH = 6.156 Charge balance - pe = -2.988 Adjusted to redox equilibrium + pe = -2.989 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 526 Density (g/cm3) = 0.99749 Activity of water = 1.000 @@ -966,9 +966,9 @@ N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04 Total CO2 (mol/kg) = 1.647e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.028e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 29 Total H = 1.110217e+02 Total O = 5.554133e+01 @@ -977,17 +977,17 @@ N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 7.614e-07 6.978e-07 -6.118 -6.156 -0.038 + H+ 7.613e-07 6.977e-07 -6.118 -6.156 -0.038 OH- 1.586e-08 1.434e-08 -7.800 -7.843 -0.044 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 C(-4) 1.071e-03 CH4 1.071e-03 1.074e-03 -2.970 -2.969 0.001 C(4) 1.647e-02 - CO2 9.589e-03 9.610e-03 -2.018 -2.017 0.001 + CO2 9.590e-03 9.610e-03 -2.018 -2.017 0.001 HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 - CO3-2 6.034e-07 4.115e-07 -6.219 -6.386 -0.166 + CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 Ca 2.502e-03 Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 @@ -996,10 +996,10 @@ Ca 2.502e-03 H(0) 6.524e-10 H2 3.262e-10 3.269e-10 -9.487 -9.486 0.001 N(-3) 1.876e-03 - NH4+ 1.875e-03 1.690e-03 -2.727 -2.772 -0.045 + NH4+ 1.874e-03 1.690e-03 -2.727 -2.772 -0.045 NH3 1.377e-06 1.380e-06 -5.861 -5.860 0.001 N(0) 1.003e-05 - N2 5.014e-06 5.025e-06 -5.300 -5.299 0.001 + N2 5.015e-06 5.025e-06 -5.300 -5.299 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.916 -61.960 -0.044 N(5) 0.000e+00 @@ -1011,16 +1011,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.84 -9.18 -8.34 CaCO3 - Calcite -0.70 -9.18 -8.48 CaCO3 - CH4(g) -0.11 -2.97 -2.86 CH4 - CO2(g) -0.55 -2.02 -1.47 CO2 + Aragonite -0.84* -9.18 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.70* -9.18 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.11* -2.97 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.55* -2.02 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.34 -9.49 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.04 -5.30 -3.26 N2 NH3(g) -7.63 -5.86 1.77 NH3 O2(g) -70.52 -73.41 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 8. @@ -1057,7 +1057,7 @@ Component log P P Initial Final Delta CH4(g) -0.17 6.815e-01 0.000e+00 3.172e-02 3.172e-02 CO2(g) -0.43 3.688e-01 0.000e+00 1.717e-02 1.717e-02 H2O(g) -1.51 3.089e-02 0.000e+00 1.438e-03 1.438e-03 -N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04 +N2(g) -1.73 1.876e-02 0.000e+00 8.732e-04 8.732e-04 -----------------------------Solution composition------------------------------ @@ -1080,9 +1080,9 @@ N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04 Total CO2 (mol/kg) = 2.024e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.007e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 20 Total H = 1.110241e+02 Total O = 5.554909e+01 @@ -1091,29 +1091,29 @@ N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 8.922e-07 8.152e-07 -6.050 -6.089 -0.039 - OH- 1.363e-08 1.227e-08 -7.866 -7.911 -0.046 + H+ 8.921e-07 8.152e-07 -6.050 -6.089 -0.039 + OH- 1.363e-08 1.228e-08 -7.865 -7.911 -0.046 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 -C(-4) 9.387e-04 - CH4 9.387e-04 9.408e-04 -3.027 -3.027 0.001 +C(-4) 9.386e-04 + CH4 9.386e-04 9.408e-04 -3.027 -3.027 0.001 C(4) 2.024e-02 CO2 1.253e-02 1.256e-02 -1.902 -1.901 0.001 HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.861 -0.043 CaCO3 1.042e-06 1.044e-06 -5.982 -5.981 0.001 - CO3-2 5.858e-07 3.939e-07 -6.232 -6.405 -0.172 + CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 Ca 2.502e-03 Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.861 -0.043 CaCO3 1.042e-06 1.044e-06 -5.982 -5.981 0.001 - CaOH+ 3.559e-10 3.211e-10 -9.449 -9.493 -0.045 + CaOH+ 3.559e-10 3.212e-10 -9.449 -9.493 -0.045 H(0) 5.902e-10 H2 2.951e-10 2.958e-10 -9.530 -9.529 0.001 N(-3) 2.713e-03 NH4+ 2.712e-03 2.434e-03 -2.567 -2.614 -0.047 NH3 1.698e-06 1.702e-06 -5.770 -5.769 0.001 N(0) 2.057e-05 - N2 1.028e-05 1.031e-05 -4.988 -4.987 0.001 + N2 1.029e-05 1.031e-05 -4.988 -4.987 0.001 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.760 -61.807 -0.046 N(5) 0.000e+00 @@ -1125,16 +1125,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.87 -9.21 -8.34 CaCO3 - Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.17 -3.03 -2.86 CH4 - CO2(g) -0.43 -1.90 -1.47 CO2 + Aragonite -0.87* -9.21 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.73* -9.21 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.17* -3.03 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.43* -1.90 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.38 -9.53 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.73 -4.99 -3.26 N2 NH3(g) -7.54 -5.77 1.77 NH3 O2(g) -70.43 -73.32 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 9. @@ -1194,9 +1194,9 @@ N2(g) -1.57 2.669e-02 0.000e+00 2.754e-03 2.754e-03 Total CO2 (mol/kg) = 2.265e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.076e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 18 Total H = 1.110274e+02 Total O = 5.555497e+01 @@ -1205,7 +1205,7 @@ N2(g) -1.57 2.669e-02 0.000e+00 2.754e-03 2.754e-03 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 9.687e-07 8.836e-07 -6.014 -6.054 -0.040 + H+ 9.686e-07 8.836e-07 -6.014 -6.054 -0.040 OH- 1.260e-08 1.132e-08 -7.900 -7.946 -0.046 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 8.504e-04 @@ -1215,7 +1215,7 @@ C(4) 2.265e-02 HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 - CO3-2 5.791e-07 3.862e-07 -6.237 -6.413 -0.176 + CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 Ca 2.502e-03 Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 @@ -1239,16 +1239,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.88 -9.22 -8.34 CaCO3 - Calcite -0.74 -9.22 -8.48 CaCO3 - CH4(g) -0.21 -3.07 -2.86 CH4 - CO2(g) -0.37 -1.84 -1.47 CO2 + Aragonite -0.88* -9.22 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.74* -9.22 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.21* -3.07 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.37* -1.84 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.41 -9.56 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.57 -4.83 -3.26 N2 NH3(g) -7.50 -5.73 1.77 NH3 O2(g) -70.38 -73.27 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 10. @@ -1293,7 +1293,7 @@ N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03 C 2.478e-02 2.478e-02 Ca 2.502e-03 2.502e-03 - N 3.500e-03 3.500e-03 + N 3.500e-03 3.499e-03 ----------------------------Description of solution---------------------------- @@ -1304,13 +1304,13 @@ N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03 Activity of water = 0.999 Ionic strength = 1.064e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.470e-03 + Total alkalinity (eq/kg) = 8.469e-03 Total CO2 (mol/kg) = 2.398e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 22 Total H = 1.110333e+02 Total O = 5.556032e+01 @@ -1319,7 +1319,7 @@ N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.012e-06 9.226e-07 -5.995 -6.035 -0.040 + H+ 1.012e-06 9.225e-07 -5.995 -6.035 -0.040 OH- 1.208e-08 1.085e-08 -7.918 -7.965 -0.047 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 7.998e-04 @@ -1328,22 +1328,22 @@ C(4) 2.398e-02 CO2 1.552e-02 1.555e-02 -1.809 -1.808 0.001 HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 - CaCO3 9.903e-07 9.927e-07 -6.004 -6.003 0.001 - CO3-2 5.735e-07 3.810e-07 -6.241 -6.419 -0.178 + CaCO3 9.904e-07 9.928e-07 -6.004 -6.003 0.001 + CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 Ca 2.502e-03 Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 - CaCO3 9.903e-07 9.927e-07 -6.004 -6.003 0.001 + CaCO3 9.904e-07 9.928e-07 -6.004 -6.003 0.001 CaOH+ 3.101e-10 2.789e-10 -9.509 -9.555 -0.046 H(0) 5.375e-10 H2 2.687e-10 2.694e-10 -9.571 -9.570 0.001 N(-3) 3.465e-03 - NH4+ 3.464e-03 3.098e-03 -2.460 -2.509 -0.048 + NH4+ 3.463e-03 3.098e-03 -2.461 -2.509 -0.048 NH3 1.909e-06 1.914e-06 -5.719 -5.718 0.001 N(0) 3.443e-05 N2 1.722e-05 1.726e-05 -4.764 -4.763 0.001 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 + NO2- 0.000e+00 0.000e+00 -61.640 -61.687 -0.048 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 O(0) 0.000e+00 @@ -1353,16 +1353,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.89 -9.23 -8.34 CaCO3 - Calcite -0.75 -9.23 -8.48 CaCO3 - CH4(g) -0.24 -3.10 -2.86 CH4 - CO2(g) -0.34 -1.81 -1.47 CO2 + Aragonite -0.89* -9.23 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.75* -9.23 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.24* -3.10 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.34* -1.81 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.42 -9.57 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.50 -4.76 -3.26 N2 NH3(g) -7.49 -5.72 1.77 NH3 O2(g) -70.35 -73.24 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 11. @@ -1422,9 +1422,9 @@ N2(g) -1.47 3.380e-02 0.000e+00 1.569e-02 1.569e-02 Total CO2 (mol/kg) = 2.465e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.145e-10 + Electrical balance (eq) = -1.134e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 22 Total H = 1.110447e+02 Total O = 5.556725e+01 @@ -1433,7 +1433,7 @@ N2(g) -1.47 3.380e-02 0.000e+00 1.569e-02 1.569e-02 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.035e-06 9.427e-07 -5.985 -6.026 -0.040 + H+ 1.035e-06 9.426e-07 -5.985 -6.026 -0.040 OH- 1.183e-08 1.061e-08 -7.927 -7.974 -0.047 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 7.742e-04 @@ -1442,17 +1442,17 @@ C(4) 2.465e-02 CO2 1.607e-02 1.611e-02 -1.794 -1.793 0.001 HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 - CaCO3 9.795e-07 9.819e-07 -6.009 -6.008 0.001 - CO3-2 5.698e-07 3.778e-07 -6.244 -6.423 -0.178 + CaCO3 9.796e-07 9.820e-07 -6.009 -6.008 0.001 + CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 Ca 2.502e-03 Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 - CaCO3 9.795e-07 9.819e-07 -6.009 -6.008 0.001 + CaCO3 9.796e-07 9.820e-07 -6.009 -6.008 0.001 CaOH+ 3.028e-10 2.722e-10 -9.519 -9.565 -0.046 H(0) 5.284e-10 H2 2.642e-10 2.649e-10 -9.578 -9.577 0.001 N(-3) 3.583e-03 - NH4+ 3.581e-03 3.202e-03 -2.446 -2.495 -0.049 + NH4+ 3.581e-03 3.201e-03 -2.446 -2.495 -0.049 NH3 1.931e-06 1.935e-06 -5.714 -5.713 0.001 N(0) 3.705e-05 N2 1.853e-05 1.857e-05 -4.732 -4.731 0.001 @@ -1467,16 +1467,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.90 -9.23 -8.34 CaCO3 - Calcite -0.75 -9.23 -8.48 CaCO3 - CH4(g) -0.25 -3.11 -2.86 CH4 - CO2(g) -0.33 -1.79 -1.47 CO2 + Aragonite -0.90* -9.23 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.75* -9.23 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.25* -3.11 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.33* -1.79 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.47 -4.73 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.23 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 12. @@ -1536,9 +1536,9 @@ N2(g) -1.46 3.498e-02 0.000e+00 3.316e-02 3.316e-02 Total CO2 (mol/kg) = 2.498e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -1.069e-10 + Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 28 Total H = 1.110674e+02 Total O = 5.557919e+01 @@ -1547,7 +1547,7 @@ N2(g) -1.46 3.498e-02 0.000e+00 3.316e-02 3.316e-02 Log Log Log Species Molality Activity Molality Activity Gamma - H+ 1.046e-06 9.530e-07 -5.980 -6.021 -0.041 + H+ 1.046e-06 9.529e-07 -5.980 -6.021 -0.041 OH- 1.171e-08 1.050e-08 -7.932 -7.979 -0.047 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 C(-4) 7.613e-04 @@ -1556,17 +1556,17 @@ C(4) 2.498e-02 CO2 1.634e-02 1.638e-02 -1.787 -1.786 0.001 HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 CaHCO3+ 1.670e-04 1.506e-04 -3.777 -3.822 -0.045 - CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001 - CO3-2 5.677e-07 3.761e-07 -6.246 -6.425 -0.179 + CaCO3 9.737e-07 9.762e-07 -6.012 -6.010 0.001 + CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 Ca 2.501e-03 Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 CaHCO3+ 1.670e-04 1.506e-04 -3.777 -3.822 -0.045 - CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001 + CaCO3 9.737e-07 9.762e-07 -6.012 -6.010 0.001 CaOH+ 2.991e-10 2.689e-10 -9.524 -9.570 -0.046 H(0) 5.240e-10 H2 2.620e-10 2.626e-10 -9.582 -9.581 0.001 -N(-3) 3.640e-03 - NH4+ 3.638e-03 3.251e-03 -2.439 -2.488 -0.049 +N(-3) 3.639e-03 + NH4+ 3.637e-03 3.251e-03 -2.439 -2.488 -0.049 NH3 1.939e-06 1.944e-06 -5.712 -5.711 0.001 N(0) 3.835e-05 N2 1.918e-05 1.922e-05 -4.717 -4.716 0.001 @@ -1581,16 +1581,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.90 -9.24 -8.34 CaCO3 - Calcite -0.76 -9.24 -8.48 CaCO3 - CH4(g) -0.26 -3.12 -2.86 CH4 - CO2(g) -0.32 -1.79 -1.47 CO2 + Aragonite -0.90* -9.24 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.76* -9.24 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.26* -3.12 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.32* -1.79 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. ------------------ End of simulation. @@ -1757,16 +1757,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.15 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -3.26 -6.12 -2.86 CH4 - CO2(g) -1.49 -2.96 -1.47 CO2 + Aragonite -0.15* -8.49 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -3.26* -6.12 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.49* -2.96 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.89 -10.04 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.45 -7.71 -3.26 N2 NH3(g) -9.66 -7.89 1.77 NH3 O2(g) -69.41 -72.31 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 2. @@ -1871,16 +1871,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.16 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -2.96 -5.82 -2.86 CH4 - CO2(g) -1.49 -2.95 -1.47 CO2 + Aragonite -0.16* -8.49 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -2.96* -5.82 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.49* -2.95 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.81 -9.96 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.15 -7.41 -3.26 N2 NH3(g) -9.40 -7.63 1.77 NH3 O2(g) -69.56 -72.45 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 3. @@ -1985,16 +1985,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.16 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.78 -5.64 -2.86 CH4 - CO2(g) -1.48 -2.95 -1.47 CO2 + Aragonite -0.16* -8.50 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.02* -8.50 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -2.78* -5.64 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.48* -2.95 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.77 -9.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.97 -7.23 -3.26 N2 NH3(g) -9.25 -7.48 1.77 NH3 O2(g) -69.65 -72.54 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 4. @@ -2099,16 +2099,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.17 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.65 -5.51 -2.86 CH4 - CO2(g) -1.47 -2.94 -1.47 CO2 + Aragonite -0.17* -8.50 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.02* -8.50 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -2.65* -5.51 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.47* -2.94 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.74 -9.89 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.85 -7.11 -3.26 N2 NH3(g) -9.14 -7.37 1.77 NH3 O2(g) -69.71 -72.60 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 5. @@ -2213,16 +2213,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.19 -8.53 -8.34 CaCO3 - Calcite -0.05 -8.53 -8.48 CaCO3 - CH4(g) -2.35 -5.21 -2.86 CH4 - CO2(g) -1.45 -2.92 -1.47 CO2 + Aragonite -0.19* -8.53 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.05* -8.53 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -2.35* -5.21 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.45* -2.92 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.67 -9.82 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.54 -6.80 -3.26 N2 NH3(g) -8.89 -7.12 1.77 NH3 O2(g) -69.84 -72.74 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 6. @@ -2327,16 +2327,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.23 -8.57 -8.34 CaCO3 - Calcite -0.09 -8.57 -8.48 CaCO3 - CH4(g) -2.05 -4.91 -2.86 CH4 - CO2(g) -1.41 -2.87 -1.47 CO2 + Aragonite -0.23* -8.57 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.09* -8.57 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -2.05* -4.91 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.41* -2.87 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.61 -9.76 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.24 -6.50 -3.26 N2 NH3(g) -8.64 -6.87 1.77 NH3 O2(g) -69.97 -72.87 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 7. @@ -2441,16 +2441,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.30 -8.64 -8.34 CaCO3 - Calcite -0.16 -8.64 -8.48 CaCO3 - CH4(g) -1.75 -4.61 -2.86 CH4 - CO2(g) -1.33 -2.80 -1.47 CO2 + Aragonite -0.30* -8.64 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.16* -8.64 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -1.75* -4.61 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.33* -2.80 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.55 -9.70 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.94 -6.20 -3.26 N2 NH3(g) -8.41 -6.64 1.77 NH3 O2(g) -70.08 -72.98 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 8. @@ -2555,16 +2555,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.41 -8.75 -8.34 CaCO3 - Calcite -0.27 -8.75 -8.48 CaCO3 - CH4(g) -1.45 -4.31 -2.86 CH4 - CO2(g) -1.20 -2.67 -1.47 CO2 + Aragonite -0.41* -8.75 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.27* -8.75 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -1.45* -4.31 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.20* -2.67 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.51 -9.66 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.64 -5.90 -3.26 N2 NH3(g) -8.19 -6.42 1.77 NH3 O2(g) -70.17 -73.07 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 9. @@ -2669,16 +2669,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.55 -8.89 -8.34 CaCO3 - Calcite -0.41 -8.89 -8.48 CaCO3 - CH4(g) -1.16 -4.02 -2.86 CH4 - CO2(g) -1.04 -2.51 -1.47 CO2 + Aragonite -0.55* -8.89 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.41* -8.89 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -1.16* -4.02 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -1.04* -2.51 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.48 -9.63 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.35 -5.61 -3.26 N2 NH3(g) -8.00 -6.23 1.77 NH3 O2(g) -70.24 -73.13 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 10. @@ -2737,7 +2737,7 @@ N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03 Total alkalinity (eq/kg) = 5.775e-03 Total CO2 (mol/kg) = 1.093e-02 Temperature (deg C) = 25.00 - Pressure (atm) = 0.39 + Pressure (atm) = 0.38 Electrical balance (eq) = -1.075e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -2783,8 +2783,8 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 0 atm) - Aragonite -0.71 -9.05 -8.34 CaCO3 - Calcite -0.57 -9.05 -8.48 CaCO3 + Aragonite -0.71* -9.05 -8.34 CaCO3 Delta_V -17.83 cm3/mol + Calcite -0.57* -9.05 -8.48 CaCO3 Delta_V -17.83 cm3/mol CH4(g) -0.86 -3.72 -2.86 CH4 CO2(g) -0.82 -2.29 -1.47 CO2 H2(g) -6.46 -9.61 -3.15 H2 @@ -2792,7 +2792,7 @@ O(0) 0.000e+00 N2(g) -2.05 -5.31 -3.26 N2 NH3(g) -7.82 -6.05 1.77 NH3 O2(g) -70.28 -73.17 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 11. @@ -2897,16 +2897,16 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.84 -9.18 -8.34 CaCO3 - Calcite -0.70 -9.18 -8.48 CaCO3 - CH4(g) -0.56 -3.42 -2.86 CH4 - CO2(g) -0.57 -2.03 -1.47 CO2 + Aragonite -0.84* -9.18 -8.34 CaCO3 Delta_V -21.61 cm3/mol + Calcite -0.70* -9.18 -8.48 CaCO3 Delta_V -21.61 cm3/mol + CH4(g) -0.56* -3.42 -2.86 CH4 Delta_V -3.78 cm3/mol + CO2(g) -0.57* -2.03 -1.47 CO2 Delta_V -3.78 cm3/mol H2(g) -6.44 -9.59 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.76 -5.02 -3.26 N2 NH3(g) -7.65 -5.88 1.77 NH3 O2(g) -70.30 -73.19 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. Reaction step 12. @@ -2958,17 +2958,17 @@ N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02 pH = 5.999 Charge balance pe = -2.780 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 596 - Density (g/cm3) = 0.99758 + Density (g/cm3) = 0.99757 Activity of water = 0.999 Ionic strength = 1.090e-02 Mass of water (kg) = 1.001e+00 Total alkalinity (eq/kg) = 8.740e-03 Total CO2 (mol/kg) = 2.612e-02 Temperature (deg C) = 25.00 - Pressure (atm) = 1.25 - Electrical balance (eq) = -1.075e-10 + Pressure (atm) = 1.14 + Electrical balance (eq) = -1.076e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 18 Total H = 1.111261e+02 Total O = 5.561070e+01 @@ -2978,24 +2978,24 @@ N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02 Species Molality Activity Molality Activity Gamma H+ 1.101e-06 1.002e-06 -5.958 -5.999 -0.041 - OH- 1.114e-08 9.982e-09 -7.953 -8.001 -0.047 + OH- 1.114e-08 9.983e-09 -7.953 -8.001 -0.047 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 C(-4) 7.613e-04 CH4 7.613e-04 7.632e-04 -3.118 -3.117 0.001 C(4) 2.612e-02 CO2 1.738e-02 1.742e-02 -1.760 -1.759 0.001 - HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 + HCO3- 8.567e-03 7.727e-03 -2.067 -2.112 -0.045 CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 - CaCO3 9.334e-07 9.357e-07 -6.030 -6.029 0.001 - CO3-2 5.465e-07 3.615e-07 -6.262 -6.442 -0.179 + CaCO3 9.335e-07 9.358e-07 -6.030 -6.029 0.001 + CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 Ca 2.500e-03 Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 - CaCO3 9.334e-07 9.357e-07 -6.030 -6.029 0.001 + CaCO3 9.335e-07 9.358e-07 -6.030 -6.029 0.001 CaOH+ 2.838e-10 2.550e-10 -9.547 -9.594 -0.046 H(0) 5.160e-10 H2 2.580e-10 2.586e-10 -9.588 -9.587 0.001 -N(-3) 3.740e-03 +N(-3) 3.739e-03 NH4+ 3.738e-03 3.339e-03 -2.427 -2.476 -0.049 NH3 1.894e-06 1.899e-06 -5.723 -5.722 0.001 N(0) 3.830e-05 @@ -3011,8 +3011,8 @@ O(0) 0.000e+00 Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.92 -9.25 -8.34 CaCO3 - Calcite -0.77 -9.25 -8.48 CaCO3 + Aragonite -0.92* -9.25 -8.34 CaCO3 Delta_V -17.83 cm3/mol + Calcite -0.77* -9.25 -8.48 CaCO3 Delta_V -17.83 cm3/mol CH4(g) -0.26 -3.12 -2.86 CH4 CO2(g) -0.29 -1.76 -1.47 CO2 H2(g) -6.44 -9.59 -3.15 H2 @@ -3020,7 +3020,7 @@ O(0) 0.000e+00 N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.49 -5.72 1.77 NH3 O2(g) -70.31 -73.21 -2.89 O2 - + * with Delta_V * (P - 1) / 2.3RT. ------------------ End of simulation. diff --git a/ex7.sel b/ex7.sel index 6096b4b8..0aa51049 100644 --- a/ex7.sel +++ b/ex7.sel @@ -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 diff --git a/ex9.out b/ex9.out index 8ed3b403..7918af19 100644 --- a/ex9.out +++ b/ex9.out @@ -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.