Tom
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Posts posted by Tom
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Tom,
Thanks for your patience and quick replies. It appears from your replies and from calculations I have performed on values in the output files that the gas fugacity is actually a HYPOTHETICAL fugacity--it is the fugacity that would be in equilibrium with the solved solution composition (where the solved solution composition does not include mass transfer to the gas phase). Consistent with this interpretation, it appears that the the mass balance neglects the gas phase. Furthermore, suppressing CO2(g) results in an identical final solution composition.
Again, although this is appropriate for the case of an effectively infinite gas buffer (e.g., ingassing from the atmosphere), it appears that REACT (at least in the case of how I have my model constructed) does not correctly simulate degassing. Specifically, the CO2(aq) values output by the model do not reflect any loss of CO2 to the gas phase (moles of CO2(aq) are consistently identical to moles of CaCO3 reacted, in spite of the rising CO2(g) fugacity). Is there a way to correctly simulate the degassing of CO2 during reaction using GWB?
Example React_Output.txt
Step # 0 Xi = 0.0000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.000
Ionic strength = 0.005363
Charge imbalance = 0.010726 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000000 kg
Solution mass = 1.000011 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 11 mg/kg sol'n
Elect. conductivity = 3220.17 uS/cm (or umho/cm)
Hardness = 0.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 0.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-OH
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0009991 0.0000 0.0000 0.0000
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.01073 10.81 0.9323 -2.0000
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 2.798e-008 -7.553
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 9.87e-010 9.87e-010 3.96e-005
H+ 0.0107 0.0107 10.8
H2O 55.5 55.5 1.00e+006
HCO3- 9.87e-010 9.87e-010 6.02e-005
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 9.874e-010 9.874e-010 3.957e-005
Carbon 9.874e-010 9.874e-010 1.186e-005
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 10 Xi = 0.1000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.008
Ionic strength = 0.005463
Charge imbalance = 0.010726 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000002 kg
Solution mass = 1.000021 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 19 mg/kg sol'n
Elect. conductivity = 3166.29 uS/cm (or umho/cm)
Hardness = 10.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 10.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0008992 9.991e-005 0.01000 0.003690
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.01053 10.61 0.9318 -2.0084
Ca++ 9.991e-005 4.004 0.7393 -4.1316
CO2(aq) 9.991e-005 4.397 1.0000 -4.0004
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.002831 -2.548
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 9.99e-005 9.99e-005 4.00
H+ 0.0106 0.0106 10.7
H2O 55.5 55.5 1.00e+006
HCO3- 9.99e-005 9.99e-005 6.10
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 9.991e-005 9.991e-005 4.004
Carbon 9.991e-005 9.991e-005 1.200
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 20 Xi = 0.2000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.017
Ionic strength = 0.005563
Charge imbalance = 0.010726 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000004 kg
Solution mass = 1.000031 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 27 mg/kg sol'n
Elect. conductivity = 3112.59 uS/cm (or umho/cm)
Hardness = 20.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 20.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0007993 0.0001998 0.02000 0.007380
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.01033 10.41 0.9313 -2.0169
Ca++ 0.0001998 8.009 0.7375 -3.8316
CO2(aq) 0.0001998 8.793 1.0000 -3.6994
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.005663 -2.247
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000200 0.000200 8.01
H+ 0.0105 0.0105 10.6
H2O 55.5 55.5 1.00e+006
HCO3- 0.000200 0.000200 12.2
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0001998 0.0001998 8.009
Carbon 0.0001998 0.0001998 2.400
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 30 Xi = 0.3000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.026
Ionic strength = 0.005663
Charge imbalance = 0.010726 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000005 kg
Solution mass = 1.000041 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 35 mg/kg sol'n
Elect. conductivity = 3059.07 uS/cm (or umho/cm)
Hardness = 30.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 30.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0006994 0.0002997 0.03000 0.01107
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.01013 10.21 0.9309 -2.0257
Ca++ 0.0002997 12.01 0.7358 -3.6565
CO2(aq) 0.0002997 13.19 1.0000 -3.5233
HCO3- 1.481e-008 0.0009038 0.9242 -7.8636
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.008494 -2.071
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000300 0.000300 12.0
H+ 0.0104 0.0104 10.5
H2O 55.5 55.5 1.00e+006
HCO3- 0.000300 0.000300 18.3
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0002997 0.0002997 12.01
Carbon 0.0002997 0.0002997 3.600
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 40 Xi = 0.4000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.035
Ionic strength = 0.005763
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000007 kg
Solution mass = 1.000051 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 44 mg/kg sol'n
Elect. conductivity = 3005.71 uS/cm (or umho/cm)
Hardness = 40.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 40.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0005995 0.0003996 0.04000 0.01476
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.009927 10.00 0.9304 -2.0345
Ca++ 0.0003996 16.02 0.7341 -3.5326
CO2(aq) 0.0003996 17.59 1.0000 -3.3984
HCO3- 2.017e-008 0.001231 0.9236 -7.7298
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.01133 -1.946
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000400 0.000400 16.0
H+ 0.0103 0.0103 10.4
H2O 55.5 55.5 1.00e+006
HCO3- 0.000400 0.000400 24.4
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0003996 0.0003996 16.02
Carbon 0.0003996 0.0003996 4.800
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 50 Xi = 0.5000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.044
Ionic strength = 0.005863
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000009 kg
Solution mass = 1.000061 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 52 mg/kg sol'n
Elect. conductivity = 2952.52 uS/cm (or umho/cm)
Hardness = 50.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 50.00 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0004996 0.0004996 0.05000 0.01845
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.009727 9.803 0.9299 -2.0436
Ca++ 0.0004996 20.02 0.7324 -3.4367
CO2(aq) 0.0004995 21.98 1.0000 -3.3014
HCO3- 2.576e-008 0.001572 0.9230 -7.6239
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.01416 -1.849
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000500 0.000500 20.0
H+ 0.0102 0.0102 10.3
H2O 55.5 55.5 1.00e+006
HCO3- 0.000500 0.000500 30.5
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0004996 0.0004996 20.02
Carbon 0.0004996 0.0004996 6.000
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 60 Xi = 0.6000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.053
Ionic strength = 0.005962
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000011 kg
Solution mass = 1.000071 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 60 mg/kg sol'n
Elect. conductivity = 2899.50 uS/cm (or umho/cm)
Hardness = 60.00 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 59.99 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0003996 0.0005995 0.06000 0.02214
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.009527 9.602 0.9295 -2.0528
Ca++ 0.0005995 24.02 0.7307 -3.3585
CO2(aq) 0.0005994 26.38 1.0000 -3.2223
HCO3- 3.159e-008 0.001928 0.9225 -7.5354
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.01699 -1.770
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000599 0.000599 24.0
H+ 0.0101 0.0101 10.2
H2O 55.5 55.5 1.00e+006
HCO3- 0.000599 0.000599 36.6
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0005995 0.0005995 24.02
Carbon 0.0005995 0.0005995 7.200
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 70 Xi = 0.7000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.062
Ionic strength = 0.006062
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000013 kg
Solution mass = 1.000081 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 68 mg/kg sol'n
Elect. conductivity = 2846.64 uS/cm (or umho/cm)
Hardness = 69.99 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 69.99 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0002997 0.0006994 0.07000 0.02583
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.009327 9.400 0.9290 -2.0622
Ca++ 0.0006994 28.03 0.7290 -3.2925
CO2(aq) 0.0006993 30.78 1.0000 -3.1553
HCO3- 3.769e-008 0.002300 0.9219 -7.4591
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.01982 -1.703
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000699 0.000699 28.0
H+ 0.0100 0.0100 10.1
H2O 55.5 55.5 1.00e+006
HCO3- 0.000699 0.000699 42.7
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0006994 0.0006994 28.03
Carbon 0.0006994 0.0006994 8.400
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 80 Xi = 0.8000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.072
Ionic strength = 0.006162
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000014 kg
Solution mass = 1.000091 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 76 mg/kg sol'n
Elect. conductivity = 2793.93 uS/cm (or umho/cm)
Hardness = 79.99 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 79.99 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.0001998 0.0007993 0.08000 0.02952
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.009127 9.199 0.9286 -2.0719
Ca++ 0.0007993 32.03 0.7274 -3.2355
CO2(aq) 0.0007992 35.17 1.0000 -3.0973
HCO3- 4.406e-008 0.002688 0.9214 -7.3915
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.02265 -1.645
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000799 0.000799 32.0
H+ 0.00993 0.00993 10.0
H2O 55.5 55.5 1.00e+006
HCO3- 0.000799 0.000799 48.8
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0007993 0.0007993 32.03
Carbon 0.0007993 0.0007993 9.599
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 90 Xi = 0.9000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.082
Ionic strength = 0.006262
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000016 kg
Solution mass = 1.000101 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 85 mg/kg sol'n
Elect. conductivity = 2741.38 uS/cm (or umho/cm)
Hardness = 89.99 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 89.99 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 9.991e-005 0.0008992 0.09000 0.03321
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.008927 8.997 0.9281 -2.0817
Ca++ 0.0008992 36.04 0.7258 -3.1853
CO2(aq) 0.0008991 39.57 1.0000 -3.0462
HCO3- 5.074e-008 0.003096 0.9208 -7.3305
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.02548 -1.594
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000899 0.000899 36.0
H+ 0.00983 0.00983 9.90
H2O 55.5 55.5 1.00e+006
HCO3- 0.000899 0.000899 54.9
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0008992 0.0008992 36.04
Carbon 0.0008992 0.0008992 10.80
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
Step # 100 Xi = 1.0000
Temperature = 25.0 C Pressure = 1.013 bars
pH = 2.092
Ionic strength = 0.006362
Charge imbalance = 0.010725 eq/kg (200% error)
Activity of water = 1.000000
Solvent mass = 1.000018 kg
Solution mass = 1.000111 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.000000 molal
Dissolved solids = 93 mg/kg sol'n
Elect. conductivity = 2688.98 uS/cm (or umho/cm)
Hardness = 99.99 mg/kg sol'n as CaCO3
carbonate = 0.00 mg/kg sol'n as CaCO3
non-carbonate = 99.99 mg/kg sol'n as CaCO3
Rock mass = 0.000000 kg
Carbonate alkalinity= 0.00 mg/kg sol'n as CaCO3
Water type = H-HCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 7.149e-019 0.0009991 0.1000 0.03690
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
H+ 0.008728 8.796 0.9277 -2.0917
Ca++ 0.0009991 40.04 0.7242 -3.1405
CO2(aq) 0.0009990 43.96 1.0000 -3.0004
HCO3- 5.772e-008 0.003522 0.9203 -7.2747
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.02831 -1.548
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000999 0.000999 40.0
H+ 0.00973 0.00973 9.80
H2O 55.5 55.5 1.00e+006
HCO3- 0.000999 0.000999 61.0
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0009991 0.0009991 40.04
Carbon 0.0009991 0.0009991 12.00
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.881e+005
-
That doesn't make sense (unless I am missing something here). Sure, it works fine if you are trying to define a boundary condition. However, in the case where a gas is generated during reaction (e.g., CO2 exsolved during carbonate dissolution) GWB is clearly converting a finite mass of the species CO2(g) into a pressure (atm). To do so, a unit volume must be assumed (remember: PV=nRT). For the same amount of dissolution (and identical speciation) the fugacity (or partial pressure) would be completely different depending on the assumed size of the gas reservoir in contact with the mineral/solution mixture. When defining a boundary condition (e.g., atmospheric CO2) this reservoir is of infinite volume and a pressure is sufficient (n is assumed not to change, even though it is lost to the solution). However, when generating a finite mass of a gas it seems that the program must be assuming a unit volume of some sort, much like a unit volume of 1 liter (55 moles) is assumed for the solvent. What am I missing? How do I take the CO2(g) fugacity reported and calculate the mass of CO2(g) released from solution?
-
Hello:
Gas fugacities are reported in atm (atmosphere) units in GWB. Gas volumes are not tracked by the code.
Best regards,
Tom Meuzelaar
RockWare, Inc.
-
I understand that gas is set in units of Fugacity in React. However, for output (e.g., when plotting CO2(g) exsolved as a function of rxn progress for carbonate dissolution), this unit has little meaning without the associated volume. What is the unit volume (for gas) assumed by React? I would like to use the volume to calculate a mass exsolved from the reported fugacity.
Gas Units in React
in React
Posted
So in order to have the mass transfer to the gas phase accounted for, it must be defined as a reactant? (and therefore can not be solved for?)