mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
Before Ampere, check in all test cases.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@12842 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
bce93ef42b
commit
87e5122905
6
ex1.out
6
ex1.out
@ -328,7 +328,7 @@ End of simulation.
|
||||
Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
-------------------------------
|
||||
------------------------------
|
||||
End of Run after 0.02 Seconds.
|
||||
------------------------------
|
||||
|
||||
|
||||
2
ex10.out
2
ex10.out
@ -8419,6 +8419,6 @@ Misc 1: 4.8032e-03
|
||||
Misc 2: 8.5786e-01
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.203 Seconds.
|
||||
End of Run after 0.213 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex11.out
2
ex11.out
@ -212,6 +212,6 @@ Reading input data for simulation 3.
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
|
||||
-------------------------------
|
||||
End of Run after 1.927 Seconds.
|
||||
End of Run after 1.888 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex12.out
2
ex12.out
@ -53,6 +53,6 @@ Reading input data for simulation 1.
|
||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
|
||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
|
||||
-------------------------------
|
||||
End of Run after 0.686 Seconds.
|
||||
End of Run after 0.696 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -165,6 +165,6 @@ WARNING: No dispersivities were read; disp = 0 assumed.
|
||||
8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.578 Seconds.
|
||||
End of Run after 0.601 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -337,6 +337,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
-end
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 0.109 Seconds.
|
||||
End of Run after 0.112 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -848,6 +848,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
-end
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 0.296 Seconds.
|
||||
End of Run after 0.313 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -457,6 +457,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
-end
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 0.109 Seconds.
|
||||
End of Run after 0.114 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -777,6 +777,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
-end
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 0.203 Seconds.
|
||||
End of Run after 0.213 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex14.out
2
ex14.out
@ -1074,6 +1074,6 @@ Reading input data for simulation 6.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.113 Seconds.
|
||||
End of Run after 0.121 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex15.out
2
ex15.out
@ -213,6 +213,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.068 Seconds.
|
||||
End of Run after 5.327 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -190,6 +190,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.329 Seconds.
|
||||
End of Run after 5.236 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
||||
shifts 110
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 5.085 Seconds.
|
||||
End of Run after 5.307 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex16.out
2
ex16.out
@ -444,6 +444,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.007 Seconds.
|
||||
End of Run after 0.026 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex17.out
2
ex17.out
@ -368,6 +368,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
End of Run after 0.021 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -3842,6 +3842,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.062 Seconds.
|
||||
End of Run after 0.066 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex18.out
2
ex18.out
@ -561,6 +561,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.031 Seconds.
|
||||
End of Run after 0.043 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex19.out
2
ex19.out
@ -69,6 +69,6 @@ Reading input data for simulation 1.
|
||||
PRINT
|
||||
reset false
|
||||
-------------------------------
|
||||
End of Run after 0.028 Seconds.
|
||||
End of Run after 0.022 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -23,6 +23,6 @@ Reading input data for simulation 1.
|
||||
PRINT
|
||||
reset false
|
||||
-------------------------------
|
||||
End of Run after 0.046 Seconds.
|
||||
End of Run after 0.053 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex2.out
2
ex2.out
@ -4354,6 +4354,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.031 Seconds.
|
||||
End of Run after 0.041 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
@ -53589,6 +53589,6 @@ Reading input data for simulation 114.
|
||||
--------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.666 Seconds.
|
||||
End of Run after 0.672 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
6
ex21.out
6
ex21.out
@ -963,7 +963,7 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
|
||||
400 put(xval, 14)
|
||||
END
|
||||
END
|
||||
-------------------------------
|
||||
End of Run after 8.537 Seconds.
|
||||
-------------------------------
|
||||
------------------------------
|
||||
End of Run after 8.64 Seconds.
|
||||
------------------------------
|
||||
|
||||
|
||||
588
ex22.out
588
ex22.out
@ -2284,72 +2284,72 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 220.47 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 220.38 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.65e-02 liters/mole
|
||||
P * Vm / RT: 0.41865 (Compressibility Factor Z)
|
||||
P * Vm / RT: 0.41878 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.34 2.196e+02 0.270 2.048e+01 2.144e+01 9.605e-01
|
||||
H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.773e-03
|
||||
CO2(g) 2.34 2.197e+02 0.270 2.048e+01 2.144e+01 9.591e-01
|
||||
H2O(g) -0.14 7.217e-01 0.050 7.795e-02 7.044e-02 -7.514e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.562e+00 1.560e+00
|
||||
C 1.563e+00 1.561e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.043 Charge balance
|
||||
pe = 16.057 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 361
|
||||
Density (g/cm³) = 1.02093
|
||||
Volume (L) = 1.04525
|
||||
Density (g/cm³) = 1.02094
|
||||
Volume (L) = 1.04556
|
||||
Activity of water = 0.974
|
||||
Ionic strength (mol/kgw) = 9.361e-04
|
||||
Mass of water (kg) = 9.985e-01
|
||||
Ionic strength (mol/kgw) = 9.364e-04
|
||||
Mass of water (kg) = 9.987e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.562e+00
|
||||
Total CO2 (mol/kg) = 1.563e+00
|
||||
Temperature (°C) = 25.00
|
||||
Pressure (atm) = 220.47
|
||||
Pressure (atm) = 220.38
|
||||
Electrical balance (eq) = -1.214e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 16
|
||||
Total H = 1.108430e+02
|
||||
Total O = 5.854140e+01
|
||||
Iterations = 17
|
||||
Total H = 1.108716e+02
|
||||
Total O = 5.855845e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 9.361e-04 9.061e-04 -3.029 -3.043 -0.014 0.00
|
||||
H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00
|
||||
OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34
|
||||
H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -128.357 -128.357 0.000 35.73
|
||||
C(4) 1.562e+00
|
||||
CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33
|
||||
(CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66
|
||||
HCO3- 9.361e-04 9.051e-04 -3.029 -3.043 -0.015 24.88
|
||||
CO3-2 6.907e-11 6.036e-11 -10.161 -10.219 -0.059 -3.37
|
||||
CH4 0.000e+00 0.000e+00 -128.356 -128.356 0.000 35.73
|
||||
C(4) 1.563e+00
|
||||
CO2 1.482e+00 1.482e+00 0.171 0.171 0.000 34.33
|
||||
(CO2)2 4.031e-02 4.032e-02 -1.395 -1.394 0.000 68.66
|
||||
HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.88
|
||||
CO3-2 6.907e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -41.460 -41.460 0.000 28.51
|
||||
O(0) 4.150e-10
|
||||
O2 2.075e-10 2.076e-10 -9.683 -9.683 0.000 30.09
|
||||
O(0) 4.149e-10
|
||||
O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.09
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 220 atm)
|
||||
|
||||
CH4(g) -125.42 -128.36 -2.94 CH4
|
||||
CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270
|
||||
CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.7 atm, phi 0.270
|
||||
H2(g) -38.25 -41.46 -3.21 H2
|
||||
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041
|
||||
H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.7 atm, phi 0.050
|
||||
O2(g) -6.67 -9.68 -3.01 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
@ -2384,72 +2384,72 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 277.90 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 277.37 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.45e-02 liters/mole
|
||||
P * Vm / RT: 0.50511 (Compressibility Factor Z)
|
||||
P * Vm / RT: 0.50490 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.44 2.768e+02 0.238 2.144e+01 2.240e+01 9.560e-01
|
||||
H2O(g) 0.05 1.128e+00 0.033 8.472e-02 9.124e-02 6.514e-03
|
||||
CO2(g) 2.44 2.766e+02 0.238 2.144e+01 2.239e+01 9.546e-01
|
||||
H2O(g) -0.12 7.515e-01 0.050 7.044e-02 6.083e-02 -9.604e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.607e+00 1.604e+00
|
||||
C 1.609e+00 1.607e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.024 Charge balance
|
||||
pH = 3.023 Charge balance
|
||||
pe = 16.075 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 378
|
||||
Density (g/cm³) = 1.02376
|
||||
Volume (L) = 1.04414
|
||||
Density (g/cm³) = 1.02375
|
||||
Volume (L) = 1.04480
|
||||
Activity of water = 0.973
|
||||
Ionic strength (mol/kgw) = 9.792e-04
|
||||
Mass of water (kg) = 9.983e-01
|
||||
Ionic strength (mol/kgw) = 9.794e-04
|
||||
Mass of water (kg) = 9.989e-01
|
||||
Total alkalinity (eq/kg) = 1.215e-09
|
||||
Total CO2 (mol/kg) = 1.607e+00
|
||||
Total CO2 (mol/kg) = 1.609e+00
|
||||
Temperature (°C) = 25.00
|
||||
Pressure (atm) = 277.90
|
||||
Electrical balance (eq) = -1.213e-09
|
||||
Pressure (atm) = 277.37
|
||||
Electrical balance (eq) = -1.214e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 18
|
||||
Total H = 1.108300e+02
|
||||
Total O = 5.862296e+01
|
||||
Iterations = 19
|
||||
Total H = 1.108908e+02
|
||||
Total O = 5.865883e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 9.792e-04 9.472e-04 -3.009 -3.024 -0.014 0.00
|
||||
OH- 1.366e-11 1.319e-11 -10.864 -10.880 -0.015 -3.15
|
||||
H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00
|
||||
OH- 1.365e-11 1.318e-11 -10.865 -10.880 -0.015 -3.15
|
||||
H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -128.372 -128.372 0.000 35.80
|
||||
C(4) 1.607e+00
|
||||
CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30
|
||||
(CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61
|
||||
HCO3- 9.792e-04 9.461e-04 -3.009 -3.024 -0.015 24.93
|
||||
CO3-2 7.365e-11 6.419e-11 -10.133 -10.193 -0.060 -2.90
|
||||
CH4 0.000e+00 0.000e+00 -128.371 -128.371 0.000 35.80
|
||||
C(4) 1.609e+00
|
||||
CO2 1.522e+00 1.523e+00 0.183 0.183 0.000 34.30
|
||||
(CO2)2 4.255e-02 4.256e-02 -1.371 -1.371 0.000 68.61
|
||||
HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.93
|
||||
CO3-2 7.361e-11 6.415e-11 -10.133 -10.193 -0.060 -2.91
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -41.486 -41.486 0.000 28.48
|
||||
O(0) 4.151e-10
|
||||
O2 2.075e-10 2.076e-10 -9.683 -9.683 0.000 30.02
|
||||
O(0) 4.148e-10
|
||||
O2 2.074e-10 2.075e-10 -9.683 -9.683 0.000 30.02
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 278 atm)
|
||||
Phase SI** log IAP log K(298 K, 277 atm)
|
||||
|
||||
CH4(g) -125.39 -128.37 -2.98 CH4
|
||||
CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238
|
||||
CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.6 atm, phi 0.238
|
||||
H2(g) -38.25 -41.49 -3.24 H2
|
||||
H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033
|
||||
H2O(g) -1.43 -0.01 1.42 H2O Pressure 0.8 atm, phi 0.050
|
||||
O2(g) -6.64 -9.68 -3.04 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
@ -2484,73 +2484,73 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 350.71 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 349.34 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.27e-02 liters/mole
|
||||
P * Vm / RT: 0.61141 (Compressibility Factor Z)
|
||||
P * Vm / RT: 0.61027 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.54 3.493e+02 0.215 2.240e+01 2.335e+01 9.518e-01
|
||||
H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03
|
||||
CO2(g) 2.54 3.486e+02 0.215 2.239e+01 2.334e+01 9.508e-01
|
||||
H2O(g) -0.10 7.907e-01 0.050 6.083e-02 5.296e-02 -7.875e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.655e+00 1.652e+00
|
||||
C 1.658e+00 1.656e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 3.000 Charge balance
|
||||
pH = 3.001 Charge balance
|
||||
pe = 16.096 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 398
|
||||
Density (g/cm³) = 1.02723
|
||||
Volume (L) = 1.04257
|
||||
Density (g/cm³) = 1.02719
|
||||
Volume (L) = 1.04355
|
||||
Activity of water = 0.973
|
||||
Ionic strength (mol/kgw) = 1.033e-03
|
||||
Mass of water (kg) = 9.982e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.655e+00
|
||||
Mass of water (kg) = 9.990e-01
|
||||
Total alkalinity (eq/kg) = 1.215e-09
|
||||
Total CO2 (mol/kg) = 1.658e+00
|
||||
Temperature (°C) = 25.00
|
||||
Pressure (atm) = 350.71
|
||||
Pressure (atm) = 349.34
|
||||
Electrical balance (eq) = -1.213e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 16
|
||||
Total H = 1.108178e+02
|
||||
Total O = 5.871331e+01
|
||||
Iterations = 21
|
||||
Total H = 1.109065e+02
|
||||
Total O = 5.876506e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.033e-03 9.989e-04 -2.986 -3.000 -0.015 0.00
|
||||
OH- 1.374e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93
|
||||
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79
|
||||
H+ 1.033e-03 9.988e-04 -2.986 -3.001 -0.015 0.00
|
||||
OH- 1.372e-11 1.324e-11 -10.863 -10.878 -0.016 -2.93
|
||||
H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.80
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -128.395 -128.395 0.000 35.87
|
||||
C(4) 1.655e+00
|
||||
CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27
|
||||
(CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54
|
||||
HCO3- 1.033e-03 9.977e-04 -2.986 -3.001 -0.015 25.00
|
||||
CO3-2 7.967e-11 6.923e-11 -10.099 -10.160 -0.061 -2.33
|
||||
CH4 0.000e+00 0.000e+00 -128.393 -128.393 0.000 35.87
|
||||
C(4) 1.658e+00
|
||||
CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 34.27
|
||||
(CO2)2 4.505e-02 4.506e-02 -1.346 -1.346 0.000 68.54
|
||||
HCO3- 1.033e-03 9.976e-04 -2.986 -3.001 -0.015 25.00
|
||||
CO3-2 7.956e-11 6.913e-11 -10.099 -10.160 -0.061 -2.35
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -41.520 -41.520 0.000 28.46
|
||||
O(0) 4.151e-10
|
||||
O2 2.075e-10 2.076e-10 -9.683 -9.683 0.000 29.93
|
||||
H2 0.000e+00 0.000e+00 -41.519 -41.519 0.000 28.46
|
||||
O(0) 4.148e-10
|
||||
O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.93
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 351 atm)
|
||||
Phase SI** log IAP log K(298 K, 349 atm)
|
||||
|
||||
CH4(g) -125.37 -128.39 -3.02 CH4
|
||||
CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.3 atm, phi 0.215
|
||||
CO2(g) 1.88 0.20 -1.68 CO2 Pressure 348.6 atm, phi 0.215
|
||||
H2(g) -38.24 -41.52 -3.28 H2
|
||||
H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027
|
||||
O2(g) -6.60 -9.68 -3.08 O2
|
||||
H2O(g) -1.40 -0.01 1.39 H2O Pressure 0.8 atm, phi 0.050
|
||||
O2(g) -6.61 -9.68 -3.08 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
@ -2584,73 +2584,73 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 442.67 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 439.98 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.10e-02 liters/mole
|
||||
P * Vm / RT: 0.74157 (Compressibility Factor Z)
|
||||
Molar volume: 4.11e-02 liters/mole
|
||||
P * Vm / RT: 0.73890 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.64 4.408e+02 0.199 2.335e+01 2.430e+01 9.482e-01
|
||||
H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03
|
||||
CO2(g) 2.64 4.391e+02 0.200 2.334e+01 2.429e+01 9.475e-01
|
||||
H2O(g) -0.07 8.428e-01 0.050 5.296e-02 4.662e-02 -6.335e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.707e+00 1.704e+00
|
||||
C 1.710e+00 1.708e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.973 Charge balance
|
||||
pe = 16.122 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 425
|
||||
Density (g/cm³) = 1.03147
|
||||
Volume (L) = 1.04040
|
||||
pe = 16.121 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 424
|
||||
Density (g/cm³) = 1.03139
|
||||
Volume (L) = 1.04165
|
||||
Activity of water = 0.972
|
||||
Ionic strength (mol/kgw) = 1.102e-03
|
||||
Mass of water (kg) = 9.981e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.707e+00
|
||||
Ionic strength (mol/kgw) = 1.101e-03
|
||||
Mass of water (kg) = 9.991e-01
|
||||
Total alkalinity (eq/kg) = 1.214e-09
|
||||
Total CO2 (mol/kg) = 1.710e+00
|
||||
Temperature (°C) = 25.00
|
||||
Pressure (atm) = 442.67
|
||||
Electrical balance (eq) = -1.214e-09
|
||||
Pressure (atm) = 439.98
|
||||
Electrical balance (eq) = -1.213e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 21
|
||||
Total H = 1.108071e+02
|
||||
Total O = 5.881155e+01
|
||||
Iterations = 23
|
||||
Total H = 1.109192e+02
|
||||
Total O = 5.887637e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00
|
||||
OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66
|
||||
H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73
|
||||
H+ 1.101e-03 1.064e-03 -2.958 -2.973 -0.015 0.00
|
||||
OH- 1.383e-11 1.333e-11 -10.859 -10.875 -0.016 -2.66
|
||||
H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.73
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -128.425 -128.425 0.000 35.96
|
||||
C(4) 1.707e+00
|
||||
CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23
|
||||
(CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46
|
||||
HCO3- 1.102e-03 1.063e-03 -2.958 -2.973 -0.016 25.07
|
||||
CO3-2 8.765e-11 7.588e-11 -10.057 -10.120 -0.063 -1.65
|
||||
CH4 0.000e+00 0.000e+00 -128.423 -128.423 0.000 35.96
|
||||
C(4) 1.710e+00
|
||||
CO2 1.613e+00 1.614e+00 0.208 0.208 0.000 34.23
|
||||
(CO2)2 4.778e-02 4.779e-02 -1.321 -1.321 0.000 68.46
|
||||
HCO3- 1.101e-03 1.062e-03 -2.958 -2.974 -0.016 25.07
|
||||
CO3-2 8.742e-11 7.568e-11 -10.058 -10.121 -0.063 -1.67
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -41.562 -41.562 0.000 28.42
|
||||
O(0) 4.151e-10
|
||||
O2 2.076e-10 2.076e-10 -9.683 -9.683 0.000 29.83
|
||||
H2 0.000e+00 0.000e+00 -41.561 -41.560 0.000 28.42
|
||||
O(0) 4.147e-10
|
||||
O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.83
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 443 atm)
|
||||
Phase SI** log IAP log K(298 K, 440 atm)
|
||||
|
||||
CH4(g) -125.34 -128.43 -3.08 CH4
|
||||
CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199
|
||||
CH4(g) -125.34 -128.42 -3.08 CH4
|
||||
CO2(g) 1.94 0.21 -1.73 CO2 Pressure 439.1 atm, phi 0.200
|
||||
H2(g) -38.24 -41.56 -3.32 H2
|
||||
H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023
|
||||
O2(g) -6.56 -9.68 -3.13 O2
|
||||
H2O(g) -1.38 -0.01 1.36 H2O Pressure 0.8 atm, phi 0.050
|
||||
O2(g) -6.56 -9.68 -3.12 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
@ -2684,73 +2684,73 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 558.77 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 554.19 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 3.94e-02 liters/mole
|
||||
P * Vm / RT: 0.90097 (Compressibility Factor Z)
|
||||
Molar volume: 3.96e-02 liters/mole
|
||||
P * Vm / RT: 0.89608 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.75 5.564e+02 0.191 2.430e+01 2.524e+01 9.455e-01
|
||||
H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03
|
||||
CO2(g) 2.74 5.533e+02 0.191 2.429e+01 2.524e+01 9.450e-01
|
||||
H2O(g) -0.04 9.130e-01 0.050 4.662e-02 4.165e-02 -4.977e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.762e+00 1.759e+00
|
||||
C 1.765e+00 1.763e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.940 Charge balance
|
||||
pe = 16.152 Adjusted to redox equilibrium
|
||||
pH = 2.941 Charge balance
|
||||
pe = 16.151 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 25°C) = 458
|
||||
Density (g/cm³) = 1.03663
|
||||
Volume (L) = 1.03747
|
||||
Density (g/cm³) = 1.03647
|
||||
Volume (L) = 1.03897
|
||||
Activity of water = 0.971
|
||||
Ionic strength (mol/kgw) = 1.190e-03
|
||||
Mass of water (kg) = 9.980e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.762e+00
|
||||
Ionic strength (mol/kgw) = 1.188e-03
|
||||
Mass of water (kg) = 9.992e-01
|
||||
Total alkalinity (eq/kg) = 1.214e-09
|
||||
Total CO2 (mol/kg) = 1.765e+00
|
||||
Temperature (°C) = 25.00
|
||||
Pressure (atm) = 558.77
|
||||
Electrical balance (eq) = -1.214e-09
|
||||
Pressure (atm) = 554.19
|
||||
Electrical balance (eq) = -1.213e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 23
|
||||
Total H = 1.107982e+02
|
||||
Total O = 5.891618e+01
|
||||
Iterations = 27
|
||||
Total H = 1.109291e+02
|
||||
Total O = 5.899133e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.190e-03 1.148e-03 -2.924 -2.940 -0.016 0.00
|
||||
OH- 1.402e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33
|
||||
H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64
|
||||
H+ 1.188e-03 1.146e-03 -2.925 -2.941 -0.016 0.00
|
||||
OH- 1.399e-11 1.347e-11 -10.854 -10.871 -0.016 -2.34
|
||||
H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.65
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -128.467 -128.467 0.000 36.07
|
||||
C(4) 1.762e+00
|
||||
CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18
|
||||
(CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35
|
||||
HCO3- 1.190e-03 1.146e-03 -2.924 -2.941 -0.016 25.17
|
||||
CO3-2 9.830e-11 8.471e-11 -10.007 -10.072 -0.065 -0.83
|
||||
CH4 0.000e+00 0.000e+00 -128.464 -128.464 0.000 36.06
|
||||
C(4) 1.765e+00
|
||||
CO2 1.662e+00 1.663e+00 0.221 0.221 0.000 34.18
|
||||
(CO2)2 5.072e-02 5.074e-02 -1.295 -1.295 0.000 68.36
|
||||
HCO3- 1.188e-03 1.145e-03 -2.925 -2.941 -0.016 25.16
|
||||
CO3-2 9.788e-11 8.435e-11 -10.009 -10.074 -0.065 -0.86
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -41.615 -41.615 0.000 28.38
|
||||
O(0) 4.152e-10
|
||||
O2 2.076e-10 2.076e-10 -9.683 -9.683 0.000 29.70
|
||||
H2 0.000e+00 0.000e+00 -41.613 -41.613 0.000 28.38
|
||||
O(0) 4.147e-10
|
||||
O2 2.073e-10 2.074e-10 -9.683 -9.683 0.000 29.70
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(298 K, 559 atm)
|
||||
Phase SI** log IAP log K(298 K, 554 atm)
|
||||
|
||||
CH4(g) -125.31 -128.47 -3.16 CH4
|
||||
CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191
|
||||
CH4(g) -125.31 -128.46 -3.16 CH4
|
||||
CO2(g) 2.02 0.22 -1.80 CO2 Pressure 553.3 atm, phi 0.191
|
||||
H2(g) -38.23 -41.61 -3.38 H2
|
||||
H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019
|
||||
O2(g) -6.50 -9.68 -3.19 O2
|
||||
H2O(g) -1.34 -0.01 1.33 H2O Pressure 0.9 atm, phi 0.050
|
||||
O2(g) -6.50 -9.68 -3.18 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
@ -5069,43 +5069,43 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 465.51 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 464.74 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.41e-02 liters/mole
|
||||
P * Vm / RT: 0.77416 (Compressibility Factor Z)
|
||||
P * Vm / RT: 0.77367 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01
|
||||
H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03
|
||||
CO2(g) 2.66 4.615e+02 0.282 2.154e+01 2.249e+01 9.504e-01
|
||||
H2O(g) 0.51 3.251e+00 0.050 1.702e-01 1.585e-01 -1.176e-02
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.509e+00 1.504e+00
|
||||
C 1.510e+00 1.506e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.978 Charge balance
|
||||
pe = 13.857 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 685
|
||||
Density (g/cm³) = 1.01986
|
||||
Volume (L) = 1.04225
|
||||
pe = 13.856 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 684
|
||||
Density (g/cm³) = 1.01983
|
||||
Volume (L) = 1.04273
|
||||
Activity of water = 0.976
|
||||
Ionic strength (mol/kgw) = 1.091e-03
|
||||
Mass of water (kg) = 9.967e-01
|
||||
Mass of water (kg) = 9.971e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.509e+00
|
||||
Total CO2 (mol/kg) = 1.510e+00
|
||||
Temperature (°C) = 50.00
|
||||
Pressure (atm) = 465.51
|
||||
Pressure (atm) = 464.74
|
||||
Electrical balance (eq) = -1.212e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 12
|
||||
Total H = 1.106523e+02
|
||||
Total O = 5.833421e+01
|
||||
Iterations = 14
|
||||
Total H = 1.106955e+02
|
||||
Total O = 5.835905e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
@ -5113,28 +5113,28 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.091e-03 1.052e-03 -2.962 -2.978 -0.016 0.00
|
||||
OH- 7.767e-11 7.476e-11 -10.110 -10.126 -0.017 -4.22
|
||||
OH- 7.762e-11 7.471e-11 -10.110 -10.127 -0.017 -4.22
|
||||
H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -113.659 -113.659 0.000 37.55
|
||||
C(4) 1.509e+00
|
||||
CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 35.18
|
||||
(CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37
|
||||
CH4 0.000e+00 0.000e+00 -113.658 -113.658 0.000 37.55
|
||||
C(4) 1.510e+00
|
||||
CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 35.19
|
||||
(CO2)2 7.030e-02 7.032e-02 -1.153 -1.153 0.000 70.37
|
||||
HCO3- 1.091e-03 1.051e-03 -2.962 -2.979 -0.016 26.25
|
||||
CO3-2 1.260e-10 1.085e-10 -9.899 -9.965 -0.065 -1.41
|
||||
H(0) 1.466e-37
|
||||
H2 7.331e-38 7.332e-38 -37.135 -37.135 0.000 28.39
|
||||
O(0) 1.648e-11
|
||||
O2 8.241e-12 8.243e-12 -11.084 -11.084 0.000 31.01
|
||||
CO3-2 1.260e-10 1.084e-10 -9.900 -9.965 -0.065 -1.42
|
||||
H(0) 1.468e-37
|
||||
H2 7.339e-38 7.341e-38 -37.134 -37.134 0.000 28.40
|
||||
O(0) 1.647e-11
|
||||
O2 8.234e-12 8.236e-12 -11.084 -11.084 0.000 31.01
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(323 K, 466 atm)
|
||||
Phase SI** log IAP log K(323 K, 465 atm)
|
||||
|
||||
CH4(g) -110.41 -113.66 -3.25 CH4
|
||||
CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282
|
||||
CH4(g) -110.41 -113.66 -3.24 CH4
|
||||
CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.5 atm, phi 0.282
|
||||
H2(g) -33.78 -37.13 -3.35 H2
|
||||
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044
|
||||
H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.3 atm, phi 0.050
|
||||
O2(g) -7.82 -11.08 -3.27 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
@ -5170,72 +5170,72 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 559.10 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 556.93 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.23e-02 liters/mole
|
||||
P * Vm / RT: 0.89213 (Compressibility Factor Z)
|
||||
Molar volume: 4.24e-02 liters/mole
|
||||
P * Vm / RT: 0.89038 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01
|
||||
H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03
|
||||
CO2(g) 2.74 5.535e+02 0.274 2.249e+01 2.344e+01 9.475e-01
|
||||
H2O(g) 0.54 3.452e+00 0.050 1.585e-01 1.462e-01 -1.226e-02
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.561e+00 1.555e+00
|
||||
C 1.562e+00 1.558e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.952 Charge balance
|
||||
pe = 13.881 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 727
|
||||
Density (g/cm³) = 1.02396
|
||||
Volume (L) = 1.04013
|
||||
pe = 13.880 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 726
|
||||
Density (g/cm³) = 1.02388
|
||||
Volume (L) = 1.04108
|
||||
Activity of water = 0.975
|
||||
Ionic strength (mol/kgw) = 1.159e-03
|
||||
Mass of water (kg) = 9.966e-01
|
||||
Total alkalinity (eq/kg) = 1.216e-09
|
||||
Total CO2 (mol/kg) = 1.561e+00
|
||||
Ionic strength (mol/kgw) = 1.158e-03
|
||||
Mass of water (kg) = 9.973e-01
|
||||
Total alkalinity (eq/kg) = 1.215e-09
|
||||
Total CO2 (mol/kg) = 1.562e+00
|
||||
Temperature (°C) = 50.00
|
||||
Pressure (atm) = 559.10
|
||||
Pressure (atm) = 556.93
|
||||
Electrical balance (eq) = -1.212e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 12
|
||||
Total H = 1.106352e+02
|
||||
Total O = 5.842791e+01
|
||||
Iterations = 23
|
||||
Total H = 1.107200e+02
|
||||
Total O = 5.847637e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.159e-03 1.117e-03 -2.936 -2.952 -0.016 0.00
|
||||
OH- 7.911e-11 7.607e-11 -10.102 -10.119 -0.017 -4.28
|
||||
H+ 1.158e-03 1.116e-03 -2.936 -2.952 -0.016 0.00
|
||||
OH- 7.901e-11 7.597e-11 -10.102 -10.119 -0.017 -4.28
|
||||
H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -113.690 -113.689 0.000 37.58
|
||||
C(4) 1.561e+00
|
||||
CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10
|
||||
(CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20
|
||||
HCO3- 1.159e-03 1.115e-03 -2.936 -2.953 -0.017 26.35
|
||||
CO3-2 1.378e-10 1.182e-10 -9.861 -9.927 -0.067 -0.73
|
||||
H(0) 1.338e-37
|
||||
H2 6.689e-38 6.691e-38 -37.175 -37.175 0.000 28.36
|
||||
O(0) 1.648e-11
|
||||
O2 8.238e-12 8.240e-12 -11.084 -11.084 0.000 30.85
|
||||
CH4 0.000e+00 0.000e+00 -113.687 -113.687 0.000 37.58
|
||||
C(4) 1.562e+00
|
||||
CO2 1.412e+00 1.412e+00 0.150 0.150 0.000 35.10
|
||||
(CO2)2 7.482e-02 7.484e-02 -1.126 -1.126 0.000 70.20
|
||||
HCO3- 1.158e-03 1.115e-03 -2.936 -2.953 -0.017 26.35
|
||||
CO3-2 1.375e-10 1.180e-10 -9.862 -9.928 -0.067 -0.75
|
||||
H(0) 1.342e-37
|
||||
H2 6.708e-38 6.709e-38 -37.173 -37.173 0.000 28.36
|
||||
O(0) 1.645e-11
|
||||
O2 8.226e-12 8.229e-12 -11.085 -11.085 0.000 30.86
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(323 K, 559 atm)
|
||||
Phase SI** log IAP log K(323 K, 557 atm)
|
||||
|
||||
CH4(g) -110.39 -113.69 -3.30 CH4
|
||||
CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274
|
||||
H2(g) -33.78 -37.17 -3.40 H2
|
||||
H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039
|
||||
CO2(g) 2.18 0.15 -2.03 CO2 Pressure 553.5 atm, phi 0.274
|
||||
H2(g) -33.78 -37.17 -3.39 H2
|
||||
H2O(g) -0.76 -0.01 0.75 H2O Pressure 3.5 atm, phi 0.050
|
||||
O2(g) -7.77 -11.08 -3.31 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
@ -5271,72 +5271,72 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 674.67 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 670.45 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 4.07e-02 liters/mole
|
||||
P * Vm / RT: 1.03481 (Compressibility Factor Z)
|
||||
Molar volume: 4.08e-02 liters/mole
|
||||
P * Vm / RT: 1.03100 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01
|
||||
H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03
|
||||
CO2(g) 2.82 6.667e+02 0.272 2.344e+01 2.439e+01 9.452e-01
|
||||
H2O(g) 0.57 3.716e+00 0.050 1.462e-01 1.359e-01 -1.032e-02
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.615e+00 1.609e+00
|
||||
C 1.617e+00 1.613e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.922 Charge balance
|
||||
pe = 13.909 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 779
|
||||
Density (g/cm³) = 1.02885
|
||||
Volume (L) = 1.03736
|
||||
pH = 2.923 Charge balance
|
||||
pe = 13.908 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 778
|
||||
Density (g/cm³) = 1.02870
|
||||
Volume (L) = 1.03873
|
||||
Activity of water = 0.974
|
||||
Ionic strength (mol/kgw) = 1.243e-03
|
||||
Mass of water (kg) = 9.965e-01
|
||||
Total alkalinity (eq/kg) = 1.215e-09
|
||||
Total CO2 (mol/kg) = 1.615e+00
|
||||
Ionic strength (mol/kgw) = 1.241e-03
|
||||
Mass of water (kg) = 9.975e-01
|
||||
Total alkalinity (eq/kg) = 1.214e-09
|
||||
Total CO2 (mol/kg) = 1.617e+00
|
||||
Temperature (°C) = 50.00
|
||||
Pressure (atm) = 674.67
|
||||
Pressure (atm) = 670.45
|
||||
Electrical balance (eq) = -1.211e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 21
|
||||
Total H = 1.106213e+02
|
||||
Total O = 5.852863e+01
|
||||
Iterations = 25
|
||||
Total H = 1.107406e+02
|
||||
Total O = 5.859638e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.243e-03 1.197e-03 -2.906 -2.922 -0.016 0.00
|
||||
OH- 8.128e-11 7.807e-11 -10.090 -10.108 -0.017 -4.35
|
||||
H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74
|
||||
H+ 1.241e-03 1.195e-03 -2.906 -2.923 -0.016 0.00
|
||||
OH- 8.110e-11 7.790e-11 -10.091 -10.108 -0.017 -4.35
|
||||
H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 17.74
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -113.730 -113.730 0.000 37.61
|
||||
C(4) 1.615e+00
|
||||
CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00
|
||||
(CO2)2 7.945e-02 7.948e-02 -1.100 -1.100 0.000 69.99
|
||||
HCO3- 1.243e-03 1.195e-03 -2.906 -2.923 -0.017 26.47
|
||||
CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 0.06
|
||||
H(0) 1.195e-37
|
||||
H2 5.974e-38 5.976e-38 -37.224 -37.224 0.000 28.33
|
||||
O(0) 1.648e-11
|
||||
O2 8.241e-12 8.243e-12 -11.084 -11.084 0.000 30.67
|
||||
CH4 0.000e+00 0.000e+00 -113.726 -113.726 0.000 37.61
|
||||
C(4) 1.617e+00
|
||||
CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 35.00
|
||||
(CO2)2 7.966e-02 7.968e-02 -1.099 -1.099 0.000 70.00
|
||||
HCO3- 1.241e-03 1.193e-03 -2.906 -2.923 -0.017 26.46
|
||||
CO3-2 1.525e-10 1.303e-10 -9.817 -9.885 -0.068 0.03
|
||||
H(0) 1.201e-37
|
||||
H2 6.003e-38 6.005e-38 -37.222 -37.221 0.000 28.33
|
||||
O(0) 1.645e-11
|
||||
O2 8.227e-12 8.229e-12 -11.085 -11.085 0.000 30.68
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(323 K, 675 atm)
|
||||
Phase SI** log IAP log K(323 K, 670 atm)
|
||||
|
||||
CH4(g) -110.36 -113.73 -3.37 CH4
|
||||
CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272
|
||||
CH4(g) -110.35 -113.73 -3.37 CH4
|
||||
CO2(g) 2.26 0.16 -2.09 CO2 Pressure 666.7 atm, phi 0.272
|
||||
H2(g) -33.77 -37.22 -3.45 H2
|
||||
H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035
|
||||
H2O(g) -0.73 -0.01 0.72 H2O Pressure 3.7 atm, phi 0.050
|
||||
O2(g) -7.72 -11.08 -3.37 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
@ -5372,73 +5372,73 @@ Reaction 1.
|
||||
|
||||
-----------------------------------Gas phase-----------------------------------
|
||||
|
||||
Total pressure: 817.88 atmospheres (Peng-Robinson calculation)
|
||||
Total pressure: 810.89 atmospheres (Peng-Robinson calculation)
|
||||
Gas volume: 1.00e+00 liters
|
||||
Molar volume: 3.92e-02 liters/mole
|
||||
P * Vm / RT: 1.20784 (Compressibility Factor Z)
|
||||
Molar volume: 3.93e-02 liters/mole
|
||||
P * Vm / RT: 1.20116 (Compressibility Factor Z)
|
||||
|
||||
Moles in gas
|
||||
----------------------------------
|
||||
Component log P P phi Initial Final Delta
|
||||
|
||||
CO2(g) 2.91 8.115e+02 0.278 2.439e+01 2.534e+01 9.443e-01
|
||||
H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03
|
||||
CO2(g) 2.91 8.068e+02 0.278 2.439e+01 2.533e+01 9.436e-01
|
||||
H2O(g) 0.61 4.066e+00 0.050 1.359e-01 1.277e-01 -8.238e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
Elements Molality Moles
|
||||
|
||||
C 1.671e+00 1.665e+00
|
||||
C 1.673e+00 1.669e+00
|
||||
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 2.887 Charge balance
|
||||
pe = 13.941 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 845
|
||||
Density (g/cm³) = 1.03469
|
||||
Volume (L) = 1.03380
|
||||
pH = 2.888 Charge balance
|
||||
pe = 13.940 Adjusted to redox equilibrium
|
||||
Specific Conductance (µS/cm, 50°C) = 843
|
||||
Density (g/cm³) = 1.03445
|
||||
Volume (L) = 1.03551
|
||||
Activity of water = 0.973
|
||||
Ionic strength (mol/kgw) = 1.349e-03
|
||||
Mass of water (kg) = 9.964e-01
|
||||
Total alkalinity (eq/kg) = 1.215e-09
|
||||
Total CO2 (mol/kg) = 1.671e+00
|
||||
Ionic strength (mol/kgw) = 1.346e-03
|
||||
Mass of water (kg) = 9.977e-01
|
||||
Total alkalinity (eq/kg) = 1.214e-09
|
||||
Total CO2 (mol/kg) = 1.673e+00
|
||||
Temperature (°C) = 50.00
|
||||
Pressure (atm) = 817.88
|
||||
Electrical balance (eq) = -1.210e-09
|
||||
Pressure (atm) = 810.89
|
||||
Electrical balance (eq) = -1.211e-09
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 36
|
||||
Total H = 1.106117e+02
|
||||
Total O = 5.863529e+01
|
||||
Iterations = 29
|
||||
Total H = 1.107571e+02
|
||||
Total O = 5.871749e+01
|
||||
|
||||
----------------------------Distribution of species----------------------------
|
||||
|
||||
Log Log Log mole V
|
||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||
|
||||
H+ 1.349e-03 1.297e-03 -2.870 -2.887 -0.017 0.00
|
||||
OH- 8.446e-11 8.102e-11 -10.073 -10.091 -0.018 -4.42
|
||||
H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64
|
||||
H+ 1.346e-03 1.294e-03 -2.871 -2.888 -0.017 0.00
|
||||
OH- 8.418e-11 8.075e-11 -10.075 -10.093 -0.018 -4.42
|
||||
H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.65
|
||||
C(-4) 0.000e+00
|
||||
CH4 0.000e+00 0.000e+00 -113.784 -113.783 0.000 37.65
|
||||
C(4) 1.671e+00
|
||||
CO2 1.500e+00 1.501e+00 0.176 0.176 0.000 34.88
|
||||
(CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76
|
||||
HCO3- 1.349e-03 1.295e-03 -2.870 -2.888 -0.018 26.60
|
||||
CO3-2 1.732e-10 1.472e-10 -9.762 -9.832 -0.071 0.98
|
||||
H(0) 1.039e-37
|
||||
H2 5.197e-38 5.198e-38 -37.284 -37.284 0.000 28.28
|
||||
O(0) 1.648e-11
|
||||
O2 8.240e-12 8.243e-12 -11.084 -11.084 0.000 30.47
|
||||
CH4 0.000e+00 0.000e+00 -113.778 -113.778 0.000 37.65
|
||||
C(4) 1.673e+00
|
||||
CO2 1.502e+00 1.503e+00 0.177 0.177 0.000 34.88
|
||||
(CO2)2 8.477e-02 8.480e-02 -1.072 -1.072 0.000 69.77
|
||||
HCO3- 1.346e-03 1.292e-03 -2.871 -2.889 -0.018 26.60
|
||||
CO3-2 1.722e-10 1.463e-10 -9.764 -9.835 -0.071 0.93
|
||||
H(0) 1.048e-37
|
||||
H2 5.238e-38 5.240e-38 -37.281 -37.281 0.000 28.29
|
||||
O(0) 1.644e-11
|
||||
O2 8.221e-12 8.223e-12 -11.085 -11.085 0.000 30.48
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI** log IAP log K(323 K, 818 atm)
|
||||
Phase SI** log IAP log K(323 K, 811 atm)
|
||||
|
||||
CH4(g) -110.32 -113.78 -3.46 CH4
|
||||
CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.5 atm, phi 0.278
|
||||
CO2(g) 2.35 0.18 -2.17 CO2 Pressure 806.8 atm, phi 0.278
|
||||
H2(g) -33.77 -37.28 -3.51 H2
|
||||
H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032
|
||||
O2(g) -7.65 -11.08 -3.44 O2
|
||||
H2O(g) -0.69 -0.01 0.68 H2O Pressure 4.1 atm, phi 0.050
|
||||
O2(g) -7.65 -11.08 -3.43 O2
|
||||
|
||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||
For ideal gases, phi = 1.
|
||||
@ -10847,6 +10847,6 @@ Reading input data for simulation 5.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.113 Seconds.
|
||||
End of Run after 0.112 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex2b.out
2
ex2b.out
@ -24,6 +24,6 @@ Reading input data for simulation 1.
|
||||
PRINT
|
||||
reset false
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
End of Run after 0.027 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex3.out
2
ex3.out
@ -824,6 +824,6 @@ Reading input data for simulation 6.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
End of Run after 0.021 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
6
ex4.out
6
ex4.out
@ -492,7 +492,7 @@ End of simulation.
|
||||
Reading input data for simulation 3.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
-------------------------------
|
||||
------------------------------
|
||||
End of Run after 0.02 Seconds.
|
||||
------------------------------
|
||||
|
||||
|
||||
2
ex5.out
2
ex5.out
@ -1177,6 +1177,6 @@ Reading input data for simulation 2.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.015 Seconds.
|
||||
End of Run after 0.026 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex6.out
2
ex6.out
@ -3883,6 +3883,6 @@ Reading input data for simulation 12.
|
||||
-------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.265 Seconds.
|
||||
End of Run after 0.285 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex7.out
2
ex7.out
@ -3146,6 +3146,6 @@ Reading input data for simulation 4.
|
||||
------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.031 Seconds.
|
||||
End of Run after 0.036 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
2
ex8.out
2
ex8.out
@ -3932,6 +3932,6 @@ Reading input data for simulation 34.
|
||||
-------------------------------------
|
||||
|
||||
-------------------------------
|
||||
End of Run after 0.046 Seconds.
|
||||
End of Run after 0.058 Seconds.
|
||||
-------------------------------
|
||||
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user