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iphreeqc/ex14.out
David L Parkhurst 8b99971aca New compiler, lots of diffs in test cases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2042 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2007-05-09 21:26:19 +00:00

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Input file: ../examples/ex14
Output file: ex14.out
Database file: ../database/wateq4f.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
***********
PLEASE NOTE: This problem requires database file wateq4f.dat!
Arsenic data of Archer and Nordstrom (2002) included in
wateq4f.dat (PHREEQC Version 2.8).
Results differ from WRIR 99-4259 because of revised data.
***********
SURFACE_SPECIES
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
log_k -15.
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
log_k -15.
SOLUTION 1 Brine
pH 5.713
pe 4.0 O2(g) -0.7
temp 25.
units mol/kgw
Ca .4655
Mg .1609
Na 5.402
Cl 6.642 charge
C .00396
S .004725
As .05 umol/kgw
END
-----
TITLE
-----
Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
***********
PLEASE NOTE: This problem requires database file wateq4f.dat!
Arsenic data of Archer and Nordstrom (2002) included in
wateq4f.dat (PHREEQC Version 2.8).
Results differ from WRIR 99-4259 because of revised data.
***********
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Brine
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 5.000e-08 5.000e-08
C 3.960e-03 3.960e-03
Ca 4.655e-01 4.655e-01
Cl 6.642e+00 6.642e+00 Charge balance
Mg 1.609e-01 1.609e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.713
pe = 14.962 Equilibrium with O2(g)
Activity of water = 0.785
Ionic strength = 7.269e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.333e-03
Total CO2 (mol/kg) = 3.960e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -4.829e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Total H = 1.110158e+02
Total O = 5.553646e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.755e-06 1.936e-06 -5.560 -5.713 -0.153
OH- 7.396e-10 4.056e-09 -9.131 -8.392 0.739
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000
As(3) 2.537e-33
H3AsO3 2.536e-33 1.352e-32 -32.596 -31.869 0.727
H2AsO3- 9.013e-37 4.943e-36 -36.045 -35.306 0.739
H4AsO3+ 2.365e-39 1.297e-38 -38.626 -37.887 0.739
HAsO3-2 0.000e+00 0.000e+00 -47.249 -44.293 2.956
AsO3-3 0.000e+00 0.000e+00 -60.932 -54.280 6.652
AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739
As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739
As(5) 5.000e-08
H2AsO4- 4.997e-08 2.740e-07 -7.301 -6.562 0.739
H3AsO4 1.986e-11 1.059e-10 -10.702 -9.975 0.727
HAsO4-2 1.082e-11 9.791e-09 -10.966 -8.009 2.956
AsO4-3 2.522e-21 1.132e-14 -20.598 -13.946 6.652
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.997 -143.270 0.727
C(4) 3.960e-03
HCO3- 1.045e-03 6.049e-04 -2.981 -3.218 -0.238
CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739
MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739
CO2 6.296e-04 3.357e-03 -3.201 -2.474 0.727
NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727
CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727
MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727
NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739
CO3-2 1.307e-07 1.465e-08 -6.884 -7.834 -0.950
Ca 4.655e-01
Ca+2 4.629e-01 7.121e-01 -0.335 -0.147 0.187
CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727
CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739
CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727
CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739
CaOH+ 8.731e-09 4.788e-08 -8.059 -7.320 0.739
Cl 6.642e+00
Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727
Mg 1.609e-01
Mg+2 1.588e-01 5.233e-01 -0.799 -0.281 0.518
MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727
MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739
MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727
MgOH+ 1.404e-07 7.698e-07 -6.853 -6.114 0.739
Na 5.402e+00
Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243
NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727
NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739
NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739
O(0) 9.589e-05
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -140.704 -139.977 0.727
HS- 0.000e+00 0.000e+00 -141.945 -141.206 0.739
S5-2 0.000e+00 0.000e+00 -144.615 -145.088 -0.473
S4-2 0.000e+00 0.000e+00 -144.764 -145.322 -0.558
S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410
S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680
S2-2 0.000e+00 0.000e+00 -149.207 -150.021 -0.813
S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956
AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739
As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739
S(6) 4.725e-03
CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727
MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727
SO4-2 1.211e-03 6.028e-05 -2.917 -4.220 -1.303
NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739
CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739
HSO4- 2.069e-09 1.135e-08 -8.684 -7.945 0.739
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -0.01 -4.37 -4.36 CaSO4
Aragonite 0.35 -7.98 -8.34 CaCO3
Arsenolite -62.04 -63.42 -1.38 As2O3
Artinite -7.10 2.50 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -27.86 -19.63 8.23 As2O5
As2S3(am) -458.96 -503.86 -44.90 As2S3
As_native -81.04 -93.58 -12.53 As
Brucite -5.91 10.93 16.84 Mg(OH)2
Ca3(AsO4)2:4w -9.85 -28.76 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.50 -7.98 -8.48 CaCO3
CH4(g) -140.41 -143.27 -2.86 CH4
Claudetite -62.08 -63.42 -1.34 As2O3
CO2(g) -1.01 -2.47 -1.47 CO2
Dolomite 0.99 -16.10 -17.09 CaMg(CO3)2
Dolomite(d) 0.44 -16.10 -16.54 CaMg(CO3)2
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -41.35 -44.50 -3.15 H2
H2O(g) -1.62 -0.11 1.51 H2O
H2S(g) -138.98 -139.98 -1.00 H2S
Halite -0.01 1.57 1.58 NaCl
Huntite -2.36 -32.33 -29.97 CaMg3(CO3)4
Hydromagnesite -13.19 -21.95 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.09 -8.12 -8.03 MgCO3
Mirabilite -2.21 -3.32 -1.11 Na2SO4:10H2O
Nahcolite -1.70 -2.24 -0.55 NaHCO3
Natron -5.63 -6.94 -1.31 Na2CO3:10H2O
Nesquehonite -2.81 -8.43 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -457.56 -503.86 -46.30 As2S3
Portlandite -11.73 11.07 22.80 Ca(OH)2
Realgar -179.20 -199.15 -19.94 AsS
Sulfur -103.46 -118.49 -15.03 S
Thenardite -2.09 -2.27 -0.18 Na2SO4
Thermonatrite -6.11 -5.99 0.12 Na2CO3:H2O
Trona -7.54 -8.34 -0.80 NaHCO3:Na2CO3:2H2O
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
EQUILIBRIUM_PHASES 1
Dolomite 0.0 1.6
Calcite 0.0 0.1
SAVE solution 1
SELECTED_OUTPUT
file ex14.sel
reset false
step
USER_PUNCH
heading m_Ca m_Mg m_Na umol_As pH
10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+")
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Brine
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 5.000e-08 5.000e-08
C 3.514e-03 3.514e-03
Ca 4.643e-01 4.643e-01
Cl 6.642e+00 6.642e+00
Mg 1.617e-01 1.617e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.350 Charge balance
pe = 15.325 Adjusted to redox equilibrium
Activity of water = 0.785
Ionic strength = 7.269e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.441e-03
Total CO2 (mol/kg) = 3.514e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.676e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110158e+02
Total O = 5.553513e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 6.361e-06 4.471e-06 -5.196 -5.350 -0.153
OH- 3.204e-10 1.757e-09 -9.494 -8.755 0.739
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000
As(3) 5.853e-33
H3AsO3 5.852e-33 3.120e-32 -32.233 -31.506 0.727
H2AsO3- 9.010e-37 4.941e-36 -36.045 -35.306 0.739
H4AsO3+ 1.260e-38 6.912e-38 -37.899 -37.160 0.739
HAsO3-2 0.000e+00 0.000e+00 -47.613 -44.657 2.956
AsO3-3 0.000e+00 0.000e+00 -61.659 -55.007 6.652
AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739
As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739
As(5) 5.000e-08
H2AsO4- 4.995e-08 2.739e-07 -7.301 -6.562 0.739
H3AsO4 4.583e-11 2.443e-10 -10.339 -9.612 0.727
HAsO4-2 4.687e-12 4.238e-09 -11.329 -8.373 2.956
AsO4-3 4.733e-22 2.122e-15 -21.325 -14.673 6.652
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.767 -143.040 0.727
C(4) 3.514e-03
CO2 1.068e-03 5.694e-03 -2.971 -2.245 0.727
HCO3- 7.680e-04 4.444e-04 -3.115 -3.352 -0.238
CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739
MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739
NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727
CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727
MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727
NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739
CO3-2 4.158e-08 4.662e-09 -7.381 -8.331 -0.950
Ca 4.643e-01
Ca+2 4.619e-01 7.106e-01 -0.335 -0.148 0.187
CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727
CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739
CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727
CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739
CaOH+ 3.774e-09 2.069e-08 -8.423 -7.684 0.739
Cl 6.642e+00
Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727
Mg 1.617e-01
Mg+2 1.598e-01 5.263e-01 -0.796 -0.279 0.518
MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727
MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739
MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727
MgOH+ 6.115e-08 3.353e-07 -7.214 -6.475 0.739
Na 5.402e+00
Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243
NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739
NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727
NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739
O(0) 9.589e-05
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -139.978 -139.251 0.727
HS- 0.000e+00 0.000e+00 -141.582 -140.843 0.739
S5-2 0.000e+00 0.000e+00 -144.616 -145.088 -0.473
S4-2 0.000e+00 0.000e+00 -144.765 -145.322 -0.558
S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410
S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680
S2-2 0.000e+00 0.000e+00 -149.208 -150.021 -0.813
S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956
AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739
As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739
S(6) 4.725e-03
CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727
MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727
SO4-2 1.210e-03 6.022e-05 -2.917 -4.220 -1.303
NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739
CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739
HSO4- 4.774e-09 2.618e-08 -8.321 -7.582 0.739
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -0.01 -4.37 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arsenolite -61.32 -62.70 -1.38 As2O3
Artinite -8.32 1.28 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -27.14 -18.91 8.23 As2O5
As2S3(am) -456.06 -500.96 -44.90 As2S3
As_native -80.68 -93.21 -12.53 As
Brucite -6.63 10.21 16.84 Mg(OH)2
Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.18 -143.04 -2.86 CH4
Claudetite -61.36 -62.70 -1.34 As2O3
CO2(g) -0.78 -2.24 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -41.35 -44.50 -3.15 H2
H2O(g) -1.62 -0.11 1.51 H2O
H2S(g) -138.25 -139.25 -1.00 H2S
Halite -0.01 1.57 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
Hydromagnesite -15.89 -24.65 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.58 -8.61 -8.03 MgCO3
Mirabilite -2.21 -3.32 -1.11 Na2SO4:10H2O
Nahcolite -1.83 -2.38 -0.55 NaHCO3
Natron -6.12 -7.43 -1.31 Na2CO3:10H2O
Nesquehonite -3.31 -8.93 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -454.66 -500.96 -46.30 As2S3
Portlandite -12.46 10.34 22.80 Ca(OH)2
Realgar -178.11 -198.06 -19.94 AsS
Sulfur -102.74 -117.76 -15.03 S
Thenardite -2.09 -2.27 -0.18 Na2SO4
Thermonatrite -6.61 -6.49 0.12 Na2CO3:H2O
Trona -8.17 -8.97 -0.80 NaHCO3:Na2CO3:2H2O
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
selected_output false
EXCHANGE 1
equilibrate with solution 1
X 1.0
SURFACE 1
equilibrate solution 1
Hfo_w 0.07 600. 30.
END
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 9.355e-01 9.355e-01 9.355e-01 0.000
CaX2 2.199e-02 4.398e-02 4.398e-02 0.000
MgX2 1.028e-02 2.055e-02 2.055e-02 0.000
HX 4.428e-06 4.428e-06 4.428e-06 0.000
------------------------------------------------------
Beginning of initial surface-composition calculations.
------------------------------------------------------
Surface 1.
Hfo
6.234e-02 Surface charge, eq
3.342e-01 sigma, C/m**2
4.729e-02 psi, V
-1.841e+00 -F*psi/RT
1.587e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH2+ 6.388e-02 0.913 6.388e-02 -1.195
Hfo_wOH 4.617e-03 0.066 4.616e-03 -2.336
Hfo_wSO4- 6.015e-04 0.009 6.015e-04 -3.221
Hfo_wHAsO4- 5.089e-04 0.007 5.089e-04 -3.293
Hfo_wH2AsO4 2.279e-04 0.003 2.279e-04 -3.642
Hfo_wOHAsO4-3 9.316e-05 0.001 9.316e-05 -4.031
Hfo_wOHSO4-2 6.805e-05 0.001 6.805e-05 -4.167
Hfo_wO- 7.643e-06 0.000 7.643e-06 -5.117
Hfo_wOCa+ 1.165e-13 0.000 1.165e-13 -12.934
Hfo_wOMg+ 8.626e-14 0.000 8.626e-14 -13.064
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
SOLUTION 0 20 x precipitation
pH 4.6
pe 4.0 O2(g) -0.7
temp 25.
units mmol/kgw
Ca .191625
Mg .035797
Na .122668
Cl .133704
C .01096
S .235153 charge
EQUILIBRIUM_PHASES 0
Dolomite 0.0 1.6
Calcite 0.0 0.1
CO2(g) -1.5 10.
SAVE solution 0
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. 20 x precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.096e-05 1.096e-05
Ca 1.916e-04 1.916e-04
Cl 1.337e-04 1.337e-04
Mg 3.580e-05 3.580e-05
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 Charge balance
----------------------------Description of solution----------------------------
pH = 4.600
pe = 16.022 Equilibrium with O2(g)
Activity of water = 1.000
Ionic strength = 1.035e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05
Temperature (deg C) = 25.000
Electrical balance (eq) = 8.174e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.550769e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015
OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000
C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.015
CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016
MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000
CO3-2 4.105e-13 3.559e-13 -12.387 -12.449 -0.062
CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000
MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016
Ca 1.916e-04
Ca+2 1.853e-04 1.606e-04 -3.732 -3.794 -0.062
CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000
CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016
CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016
CaOH+ 1.100e-12 1.061e-12 -11.958 -11.974 -0.016
CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000
Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000
Mg 3.580e-05
Mg+2 3.442e-05 2.986e-05 -4.463 -4.525 -0.062
MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000
MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016
MgOH+ 4.475e-12 4.316e-12 -11.349 -11.365 -0.016
MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000
Na 1.227e-04
Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016
NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016
O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.238 -137.238 0.000
HS- 0.000e+00 0.000e+00 -139.564 -139.580 -0.016
S5-2 0.000e+00 0.000e+00 -144.517 -144.575 -0.058
S4-2 0.000e+00 0.000e+00 -144.749 -144.809 -0.059
S6-2 0.000e+00 0.000e+00 -144.804 -144.861 -0.057
S-2 0.000e+00 0.000e+00 -147.835 -147.898 -0.063
S3-2 0.000e+00 0.000e+00 -148.201 -148.262 -0.060
S2-2 0.000e+00 0.000e+00 -149.446 -149.508 -0.061
S(6) 2.351e-04
SO4-2 2.268e-04 1.965e-04 -3.644 -3.707 -0.062
CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000
MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000
HSO4- 4.975e-07 4.798e-07 -6.303 -6.319 -0.016
NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016
CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -3.14 -7.50 -4.36 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3
Artinite -21.90 -12.30 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -12.16 4.68 16.84 Mg(OH)2
Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.69 -145.55 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2
Dolomite(d) -16.68 -33.22 -16.54 CaMg(CO3)2
Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -136.24 -137.24 -1.00 H2S
Halite -9.40 -7.82 1.58 NaCl
Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4
Hydromagnesite -54.46 -63.22 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -8.94 -16.97 -8.03 MgCO3
Mirabilite -10.45 -11.56 -1.11 Na2SO4:10H2O
Nahcolite -10.10 -10.65 -0.55 NaHCO3
Natron -18.99 -20.30 -1.31 Na2CO3:10H2O
Nesquehonite -11.35 -16.97 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Portlandite -17.39 5.41 22.80 Ca(OH)2
Sulfur -100.83 -115.85 -15.03 S
Thenardite -11.38 -11.56 -0.18 Na2SO4
Thermonatrite -20.43 -20.30 0.12 Na2CO3:H2O
Trona -30.16 -30.95 -0.80 NaHCO3:Na2CO3:2H2O
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 0. 20 x precipitation
Using pure phase assemblage 0.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.120e-03 7.119e-03
Ca 1.885e-03 1.885e-03
Cl 1.337e-04 1.337e-04
Mg 1.385e-03 1.384e-03
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.047 Charge balance
pe = 13.575 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.629e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.057e-03
Total CO2 (mol/kg) = 7.120e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.211e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.552495e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044
H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001
C(4) 7.120e-03
HCO3- 5.883e-03 5.333e-03 -2.230 -2.273 -0.043
CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001
CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044
MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044
CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001
CO3-2 4.124e-06 2.786e-06 -5.385 -5.555 -0.170
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001
NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001
NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044
Ca 1.885e-03
Ca+2 1.761e-03 1.189e-03 -2.754 -2.925 -0.171
CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044
CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001
CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001
CaOH+ 2.432e-09 2.198e-09 -8.614 -8.658 -0.044
CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.385e-03
Mg+2 1.296e-03 8.806e-04 -2.887 -3.055 -0.168
MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044
MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001
MgOH+ 3.941e-08 3.561e-08 -7.404 -7.448 -0.044
Na 1.227e-04
Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044
NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001
NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044
NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044
H2S 0.000e+00 0.000e+00 -142.342 -142.341 0.001
S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144
S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151
S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138
S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176
S3-2 0.000e+00 0.000e+00 -148.312 -148.471 -0.159
S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165
S(6) 2.351e-04
SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173
CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001
MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001
NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044
HSO4- 1.176e-09 1.062e-09 -8.930 -8.974 -0.044
CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.48 -6.84 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -5.80 11.04 16.84 Mg(OH)2
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.46 -7.87 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
Hydromagnesite -14.64 -23.40 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.58 -8.61 -8.03 MgCO3
Mirabilite -10.71 -11.83 -1.11 Na2SO4:10H2O
Nahcolite -5.68 -6.23 -0.55 NaHCO3
Natron -12.16 -13.47 -1.31 Na2CO3:10H2O
Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Portlandite -11.63 11.17 22.80 Ca(OH)2
Sulfur -105.93 -120.96 -15.03 S
Thenardite -11.65 -11.83 -0.18 Na2SO4
Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O
Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
PRINT
selected_output true
ADVECTION
cells 1
shifts 200
print_frequency 20
END
------------------------------------
Beginning of advection calculations.
------------------------------------
Beginning of advection time step 1, cumulative pore volumes 1.000000.
Beginning of advection time step 2, cumulative pore volumes 2.000000.
Beginning of advection time step 3, cumulative pore volumes 3.000000.
Beginning of advection time step 4, cumulative pore volumes 4.000000.
Beginning of advection time step 5, cumulative pore volumes 5.000000.
Beginning of advection time step 6, cumulative pore volumes 6.000000.
Beginning of advection time step 7, cumulative pore volumes 7.000000.
Beginning of advection time step 8, cumulative pore volumes 8.000000.
Beginning of advection time step 9, cumulative pore volumes 9.000000.
Beginning of advection time step 10, cumulative pore volumes 10.000000.
Beginning of advection time step 11, cumulative pore volumes 11.000000.
Beginning of advection time step 12, cumulative pore volumes 12.000000.
Beginning of advection time step 13, cumulative pore volumes 13.000000.
Beginning of advection time step 14, cumulative pore volumes 14.000000.
Beginning of advection time step 15, cumulative pore volumes 15.000000.
Beginning of advection time step 16, cumulative pore volumes 16.000000.
Beginning of advection time step 17, cumulative pore volumes 17.000000.
Beginning of advection time step 18, cumulative pore volumes 18.000000.
Beginning of advection time step 19, cumulative pore volumes 19.000000.
Beginning of advection time step 20, cumulative pore volumes 20.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 5.212e-02 5.085e-02 -1.272e-03
Dolomite 0.00 -17.09 -17.09 1.576e+00 1.575e+00 -1.774e-04
------------------------------Surface composition------------------------------
Hfo
-2.907e-03 Surface charge, eq
-1.559e-02 sigma, C/m**2
-5.497e-02 psi, V
2.140e+00 -F*psi/RT
8.498e+00 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.310e-02 0.759 5.310e-02 -1.275
Hfo_wO- 8.255e-03 0.118 8.256e-03 -2.083
Hfo_wOH2+ 7.823e-03 0.112 7.824e-03 -2.107
Hfo_wOHAsO4-3 8.244e-04 0.012 8.245e-04 -3.084
Hfo_wOHSO4-2 6.801e-07 0.000 6.802e-07 -6.167
Hfo_wHAsO4- 4.008e-07 0.000 4.008e-07 -6.397
Hfo_wSO4- 5.024e-08 0.000 5.024e-08 -7.299
Hfo_wH2AsO4 1.911e-09 0.000 1.911e-09 -8.719
Hfo_wOCa+ 4.391e-12 0.000 4.391e-12 -11.357
Hfo_wOMg+ 3.252e-12 0.000 3.252e-12 -11.488
Hfo_wH2AsO3 3.953e-34 0.000 3.953e-34 -33.403
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 6.110e-01 6.110e-01 6.110e-01 0.000
CaX2 1.325e-01 2.651e-01 2.651e-01 0.000
MgX2 6.194e-02 1.239e-01 1.239e-01 0.000
HX 6.196e-07 6.196e-07 6.196e-07 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.542e-07 1.542e-07
C 8.747e-03 8.746e-03
Ca 1.972e-05 1.972e-05
Cl 1.337e-04 1.337e-04
Mg 1.279e-05 1.279e-05
Na 9.850e-03 9.850e-03
S 2.350e-04 2.350e-04
----------------------------Description of solution----------------------------
pH = 9.051 Charge balance
pe = 11.571 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.065e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 9.399e-03
Total CO2 (mol/kg) = 8.747e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -8.721e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44
Iterations = 12
Total H = 1.110124e+02
Total O = 5.552983e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046
H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
As(3) 5.452e-38
H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001
H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046
HAsO3-2 0.000e+00 0.000e+00 -43.102 -43.286 -0.184
H4AsO3+ 0.000e+00 0.000e+00 -46.848 -46.894 -0.046
AsO3-3 0.000e+00 0.000e+00 -49.521 -49.935 -0.414
AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046
As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046
As(5) 1.542e-07
HAsO4-2 1.521e-07 9.955e-08 -6.818 -7.002 -0.184
H2AsO4- 1.423e-09 1.280e-09 -8.847 -8.893 -0.046
AsO4-3 6.505e-10 2.506e-10 -9.187 -9.601 -0.414
H3AsO4 2.265e-16 2.270e-16 -15.645 -15.644 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.426 -145.425 0.001
C(4) 8.747e-03
HCO3- 8.041e-03 7.259e-03 -2.095 -2.139 -0.044
CO3-2 5.765e-04 3.828e-04 -3.239 -3.417 -0.178
NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046
NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001
CO2 1.448e-05 1.452e-05 -4.839 -4.838 0.001
CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001
MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001
CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046
MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046
Ca 1.972e-05
Ca+2 1.304e-05 8.653e-06 -4.885 -5.063 -0.178
CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001
CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046
CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001
CaOH+ 1.795e-09 1.614e-09 -8.746 -8.792 -0.046
CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046
Cl 1.337e-04
Cl- 1.337e-04 1.200e-04 -3.874 -3.921 -0.047
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.396 -44.394 0.001
Mg 1.279e-05
Mg+2 9.592e-06 6.409e-06 -5.018 -5.193 -0.175
MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001
MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046
MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001
MgOH+ 2.909e-08 2.616e-08 -7.536 -7.582 -0.046
Na 9.850e-03
Na+ 9.738e-03 8.769e-03 -2.012 -2.057 -0.045
NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046
NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001
NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -144.104 -144.150 -0.046
S5-2 0.000e+00 0.000e+00 -144.544 -144.694 -0.149
S4-2 0.000e+00 0.000e+00 -144.771 -144.928 -0.157
S6-2 0.000e+00 0.000e+00 -144.837 -144.980 -0.143
H2S 0.000e+00 0.000e+00 -146.260 -146.259 0.001
S-2 0.000e+00 0.000e+00 -147.833 -148.017 -0.184
S3-2 0.000e+00 0.000e+00 -148.215 -148.381 -0.165
S2-2 0.000e+00 0.000e+00 -149.454 -149.627 -0.172
AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046
As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046
S(6) 2.350e-04
SO4-2 2.272e-04 1.500e-04 -3.644 -3.824 -0.180
NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046
CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001
MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001
HSO4- 1.442e-11 1.297e-11 -10.841 -10.887 -0.046
CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -4.53 -8.89 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arsenolite -73.70 -75.08 -1.38 As2O3
Artinite -5.30 4.30 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -39.52 -31.29 8.23 As2O5
As2S3(am) -489.78 -534.68 -44.90 As2S3
As_native -86.87 -99.40 -12.53 As
Brucite -3.93 12.91 16.84 Mg(OH)2
Ca3(AsO4)2:4w -15.49 -34.39 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -142.57 -145.43 -2.86 CH4
Claudetite -73.74 -75.08 -1.34 As2O3
CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O
Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -145.26 -146.26 -1.00 H2S
Halite -7.56 -5.98 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
Hydromagnesite -12.77 -21.53 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.58 -8.61 -8.03 MgCO3
Mirabilite -6.83 -7.94 -1.11 Na2SO4:10H2O
Nahcolite -3.65 -4.20 -0.55 NaHCO3
Natron -6.22 -7.53 -1.31 Na2CO3:10H2O
Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -488.38 -534.68 -46.30 As2S3
Portlandite -9.76 13.04 22.80 Ca(OH)2
Realgar -191.42 -211.36 -19.94 AsS
Sulfur -109.85 -124.87 -15.03 S
Thenardite -7.76 -7.94 -0.18 Na2SO4
Thermonatrite -7.66 -7.53 0.12 Na2CO3:H2O
Trona -10.93 -11.73 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 21, cumulative pore volumes 21.000000.
Beginning of advection time step 22, cumulative pore volumes 22.000000.
Beginning of advection time step 23, cumulative pore volumes 23.000000.
Beginning of advection time step 24, cumulative pore volumes 24.000000.
Beginning of advection time step 25, cumulative pore volumes 25.000000.
Beginning of advection time step 26, cumulative pore volumes 26.000000.
Beginning of advection time step 27, cumulative pore volumes 27.000000.
Beginning of advection time step 28, cumulative pore volumes 28.000000.
Beginning of advection time step 29, cumulative pore volumes 29.000000.
Beginning of advection time step 30, cumulative pore volumes 30.000000.
Beginning of advection time step 31, cumulative pore volumes 31.000000.
Beginning of advection time step 32, cumulative pore volumes 32.000000.
Beginning of advection time step 33, cumulative pore volumes 33.000000.
Beginning of advection time step 34, cumulative pore volumes 34.000000.
Beginning of advection time step 35, cumulative pore volumes 35.000000.
Beginning of advection time step 36, cumulative pore volumes 36.000000.
Beginning of advection time step 37, cumulative pore volumes 37.000000.
Beginning of advection time step 38, cumulative pore volumes 38.000000.
Beginning of advection time step 39, cumulative pore volumes 39.000000.
Beginning of advection time step 40, cumulative pore volumes 40.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03
Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05
------------------------------Surface composition------------------------------
Hfo
-1.480e-03 Surface charge, eq
-7.936e-03 sigma, C/m**2
-3.318e-02 psi, V
1.291e+00 -F*psi/RT
3.638e+00 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.308e-02 0.758 5.308e-02 -1.275
Hfo_wOH2+ 8.547e-03 0.122 8.548e-03 -2.068
Hfo_wO- 7.550e-03 0.108 7.551e-03 -2.122
Hfo_wOHAsO4-3 8.229e-04 0.012 8.229e-04 -3.085
Hfo_wOHSO4-2 3.772e-06 0.000 3.772e-06 -5.423
Hfo_wHAsO4- 4.779e-07 0.000 4.779e-07 -6.321
Hfo_wSO4- 3.045e-07 0.000 3.046e-07 -6.516
Hfo_wH2AsO4 2.490e-09 0.000 2.490e-09 -8.604
Hfo_wOCa+ 1.877e-12 0.000 1.877e-12 -11.727
Hfo_wOMg+ 1.390e-12 0.000 1.390e-12 -11.857
Hfo_wH2AsO3 5.152e-34 0.000 5.152e-34 -33.288
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 4.267e-01 4.267e-01 4.267e-01 0.000
CaX2 1.954e-01 3.907e-01 3.907e-01 0.000
MgX2 9.130e-02 1.826e-01 1.826e-01 0.000
HX 1.203e-06 1.203e-06 1.203e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 3.060e-08 3.059e-08
C 8.341e-03 8.341e-03
Ca 4.111e-05 4.111e-05
Cl 1.337e-04 1.337e-04
Mg 2.852e-05 2.851e-05
Na 8.966e-03 8.965e-03
S 2.347e-04 2.347e-04
----------------------------Description of solution----------------------------
pH = 8.644 Charge balance
pe = 11.978 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.555e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.564e-03
Total CO2 (mol/kg) = 8.341e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -6.232e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.34
Iterations = 11
Total H = 1.110124e+02
Total O = 5.552861e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044
H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
As(3) 5.069e-38
H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001
H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044
HAsO3-2 0.000e+00 0.000e+00 -43.810 -43.985 -0.176
H4AsO3+ 0.000e+00 0.000e+00 -46.328 -46.372 -0.044
AsO3-3 0.000e+00 0.000e+00 -50.646 -51.041 -0.395
AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044
As(5) 3.060e-08
HAsO4-2 2.983e-08 1.991e-08 -7.525 -7.701 -0.176
H2AsO4- 7.228e-10 6.533e-10 -9.141 -9.185 -0.044
AsO4-3 4.875e-11 1.963e-11 -10.312 -10.707 -0.395
H3AsO4 2.953e-16 2.959e-16 -15.530 -15.529 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.019 -145.018 0.001
C(4) 8.341e-03
HCO3- 8.013e-03 7.267e-03 -2.096 -2.139 -0.042
CO3-2 2.219e-04 1.501e-04 -3.654 -3.824 -0.170
CO2 3.702e-05 3.711e-05 -4.432 -4.431 0.001
NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001
NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044
CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001
CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044
MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044
Ca 4.111e-05
Ca+2 3.264e-05 2.207e-05 -4.486 -4.656 -0.170
CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001
CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044
CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001
CaOH+ 1.784e-09 1.613e-09 -8.749 -8.792 -0.044
CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 2.852e-05
Mg+2 2.403e-05 1.635e-05 -4.619 -4.787 -0.167
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001
MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044
MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001
MgOH+ 2.891e-08 2.613e-08 -7.539 -7.583 -0.044
Na 8.966e-03
Na+ 8.901e-03 8.054e-03 -2.051 -2.094 -0.043
NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001
NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044
NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -143.691 -143.735 -0.044
S5-2 0.000e+00 0.000e+00 -144.543 -144.686 -0.144
S4-2 0.000e+00 0.000e+00 -144.770 -144.920 -0.151
S6-2 0.000e+00 0.000e+00 -144.835 -144.972 -0.137
H2S 0.000e+00 0.000e+00 -145.438 -145.438 0.001
S-2 0.000e+00 0.000e+00 -147.834 -148.009 -0.176
S3-2 0.000e+00 0.000e+00 -148.215 -148.373 -0.158
S2-2 0.000e+00 0.000e+00 -149.455 -149.619 -0.165
AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044
S(6) 2.347e-04
SO4-2 2.266e-04 1.525e-04 -3.645 -3.817 -0.172
NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044
CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001
MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001
HSO4- 3.725e-11 3.367e-11 -10.429 -10.473 -0.044
CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -4.11 -8.47 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arsenolite -73.47 -74.85 -1.38 As2O3
Artinite -5.71 3.89 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -39.29 -31.06 8.23 As2O5
As2S3(am) -487.08 -531.98 -44.90 As2S3
As_native -86.76 -99.29 -12.53 As
Brucite -4.34 12.50 16.84 Mg(OH)2
Ca3(AsO4)2:4w -16.48 -35.38 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -142.16 -145.02 -2.86 CH4
Claudetite -73.51 -74.85 -1.34 As2O3
CO2(g) -2.96 -4.43 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O
Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -144.44 -145.44 -1.00 H2S
Halite -7.59 -6.01 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
Hydromagnesite -13.18 -21.94 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.58 -8.61 -8.03 MgCO3
Mirabilite -6.89 -8.01 -1.11 Na2SO4:10H2O
Nahcolite -3.68 -4.23 -0.55 NaHCO3
Natron -6.70 -8.01 -1.31 Na2CO3:10H2O
Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -485.68 -531.98 -46.30 As2S3
Portlandite -10.17 12.63 22.80 Ca(OH)2
Realgar -190.48 -210.42 -19.94 AsS
Sulfur -109.03 -124.05 -15.03 S
Thenardite -7.83 -8.00 -0.18 Na2SO4
Thermonatrite -8.14 -8.01 0.12 Na2CO3:H2O
Trona -11.45 -12.24 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 41, cumulative pore volumes 41.000000.
Beginning of advection time step 42, cumulative pore volumes 42.000000.
Beginning of advection time step 43, cumulative pore volumes 43.000000.
Beginning of advection time step 44, cumulative pore volumes 44.000000.
Beginning of advection time step 45, cumulative pore volumes 45.000000.
Beginning of advection time step 46, cumulative pore volumes 46.000000.
Beginning of advection time step 47, cumulative pore volumes 47.000000.
Beginning of advection time step 48, cumulative pore volumes 48.000000.
Beginning of advection time step 49, cumulative pore volumes 49.000000.
Beginning of advection time step 50, cumulative pore volumes 50.000000.
Beginning of advection time step 51, cumulative pore volumes 51.000000.
Beginning of advection time step 52, cumulative pore volumes 52.000000.
Beginning of advection time step 53, cumulative pore volumes 53.000000.
Beginning of advection time step 54, cumulative pore volumes 54.000000.
Beginning of advection time step 55, cumulative pore volumes 55.000000.
Beginning of advection time step 56, cumulative pore volumes 56.000000.
Beginning of advection time step 57, cumulative pore volumes 57.000000.
Beginning of advection time step 58, cumulative pore volumes 58.000000.
Beginning of advection time step 59, cumulative pore volumes 59.000000.
Beginning of advection time step 60, cumulative pore volumes 60.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03
Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05
------------------------------Surface composition------------------------------
Hfo
-2.886e-04 Surface charge, eq
-1.547e-03 sigma, C/m**2
-7.102e-03 psi, V
2.764e-01 -F*psi/RT
1.318e+00 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.296e-02 0.757 5.296e-02 -1.276
Hfo_wOH2+ 9.213e-03 0.132 9.213e-03 -2.036
Hfo_wO- 6.974e-03 0.100 6.975e-03 -2.156
Hfo_wOHAsO4-3 8.225e-04 0.012 8.226e-04 -3.085
Hfo_wOHSO4-2 2.832e-05 0.000 2.833e-05 -4.548
Hfo_wSO4- 2.470e-06 0.000 2.470e-06 -5.607
Hfo_wHAsO4- 5.574e-07 0.000 5.574e-07 -6.254
Hfo_wH2AsO4 3.138e-09 0.000 3.138e-09 -8.503
Hfo_wOCa+ 6.903e-13 0.000 6.904e-13 -12.161
Hfo_wOMg+ 5.113e-13 0.000 5.114e-13 -12.291
Hfo_wH2AsO3 6.492e-34 0.000 6.492e-34 -33.188
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 2.571e-01 2.571e-01 2.571e-01 0.000
CaX2 2.531e-01 5.063e-01 5.063e-01 0.000
MgX2 1.183e-01 2.366e-01 2.366e-01 0.000
HX 2.343e-06 2.343e-06 2.343e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 4.506e-09 4.505e-09
C 8.097e-03 8.096e-03
Ca 1.123e-04 1.123e-04
Cl 1.337e-04 1.337e-04
Mg 8.089e-05 8.089e-05
Na 8.229e-03 8.229e-03
S 2.318e-04 2.318e-04
----------------------------Description of solution----------------------------
pH = 8.170 Charge balance
pe = 12.453 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.032e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.078e-03
Total CO2 (mol/kg) = 8.097e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -5.959e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.35
Iterations = 11
Total H = 1.110124e+02
Total O = 5.552787e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043
H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
As(3) 5.308e-38
H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001
H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043
HAsO3-2 0.000e+00 0.000e+00 -44.661 -44.832 -0.171
H4AsO3+ 0.000e+00 0.000e+00 -45.753 -45.796 -0.043
AsO3-3 0.000e+00 0.000e+00 -51.977 -52.363 -0.385
AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043
As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043
As(5) 4.506e-09
HAsO4-2 4.198e-09 2.830e-09 -8.377 -8.548 -0.171
H2AsO4- 3.055e-10 2.768e-10 -9.515 -9.558 -0.043
AsO4-3 2.274e-12 9.362e-13 -11.643 -12.029 -0.385
H3AsO4 3.729e-16 3.737e-16 -15.428 -15.427 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.551 -144.551 0.001
C(4) 8.097e-03
HCO3- 7.859e-03 7.144e-03 -2.105 -2.146 -0.041
CO2 1.085e-04 1.087e-04 -3.965 -3.964 0.001
CO3-2 7.251e-05 4.951e-05 -4.140 -4.305 -0.166
NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001
NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043
CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043
CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001
MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043
MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001
Ca 1.123e-04
Ca+2 9.805e-05 6.691e-05 -4.009 -4.175 -0.166
CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043
CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001
CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001
CaOH+ 1.810e-09 1.640e-09 -8.742 -8.785 -0.043
CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043
Cl 1.337e-04
Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.044
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 8.089e-05
Mg+2 7.221e-05 4.956e-05 -4.141 -4.305 -0.163
MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043
MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001
MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001
MgOH+ 2.934e-08 2.658e-08 -7.533 -7.575 -0.043
Na 8.229e-03
Na+ 8.186e-03 7.425e-03 -2.087 -2.129 -0.042
NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001
NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043
NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043
O(0) 5.112e-04
O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -143.223 -143.266 -0.043
H2S 0.000e+00 0.000e+00 -144.495 -144.494 0.001
S5-2 0.000e+00 0.000e+00 -144.550 -144.691 -0.141
S4-2 0.000e+00 0.000e+00 -144.778 -144.925 -0.148
S6-2 0.000e+00 0.000e+00 -144.843 -144.977 -0.135
S-2 0.000e+00 0.000e+00 -147.843 -148.014 -0.171
S3-2 0.000e+00 0.000e+00 -148.223 -148.378 -0.155
S2-2 0.000e+00 0.000e+00 -149.463 -149.624 -0.161
AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043
As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043
S(6) 2.318e-04
SO4-2 2.219e-04 1.508e-04 -3.654 -3.822 -0.168
NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043
CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001
MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001
HSO4- 1.095e-10 9.919e-11 -9.961 -10.004 -0.043
CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -3.64 -8.00 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arsenolite -73.26 -74.64 -1.38 As2O3
Artinite -6.18 3.42 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -39.08 -30.85 8.23 As2O5
As2S3(am) -484.05 -528.95 -44.90 As2S3
As_native -86.66 -99.19 -12.53 As
Brucite -4.81 12.03 16.84 Mg(OH)2
Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -141.69 -144.55 -2.86 CH4
Claudetite -73.30 -74.64 -1.34 As2O3
CO2(g) -2.50 -3.96 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O
Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -143.50 -144.49 -1.00 H2S
Halite -7.63 -6.05 1.58 NaCl
Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4
Hydromagnesite -13.65 -22.41 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.58 -8.61 -8.03 MgCO3
Mirabilite -6.97 -8.08 -1.11 Na2SO4:10H2O
Nahcolite -3.73 -4.28 -0.55 NaHCO3
Natron -7.25 -8.57 -1.31 Na2CO3:10H2O
Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -482.65 -528.95 -46.30 As2S3
Portlandite -10.64 12.16 22.80 Ca(OH)2
Realgar -189.44 -209.38 -19.94 AsS
Sulfur -108.08 -123.11 -15.03 S
Thenardite -7.90 -8.08 -0.18 Na2SO4
Thermonatrite -8.69 -8.56 0.12 Na2CO3:H2O
Trona -12.04 -12.84 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 61, cumulative pore volumes 61.000000.
Beginning of advection time step 62, cumulative pore volumes 62.000000.
Beginning of advection time step 63, cumulative pore volumes 63.000000.
Beginning of advection time step 64, cumulative pore volumes 64.000000.
Beginning of advection time step 65, cumulative pore volumes 65.000000.
Beginning of advection time step 66, cumulative pore volumes 66.000000.
Beginning of advection time step 67, cumulative pore volumes 67.000000.
Beginning of advection time step 68, cumulative pore volumes 68.000000.
Beginning of advection time step 69, cumulative pore volumes 69.000000.
Beginning of advection time step 70, cumulative pore volumes 70.000000.
Beginning of advection time step 71, cumulative pore volumes 71.000000.
Beginning of advection time step 72, cumulative pore volumes 72.000000.
Beginning of advection time step 73, cumulative pore volumes 73.000000.
Beginning of advection time step 74, cumulative pore volumes 74.000000.
Beginning of advection time step 75, cumulative pore volumes 75.000000.
Beginning of advection time step 76, cumulative pore volumes 76.000000.
Beginning of advection time step 77, cumulative pore volumes 77.000000.
Beginning of advection time step 78, cumulative pore volumes 78.000000.
Beginning of advection time step 79, cumulative pore volumes 79.000000.
Beginning of advection time step 80, cumulative pore volumes 80.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04
------------------------------Surface composition------------------------------
Hfo
9.677e-04 Surface charge, eq
5.188e-03 sigma, C/m**2
2.356e-02 psi, V
-9.170e-01 -F*psi/RT
3.997e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.250e-02 0.750 5.251e-02 -1.280
Hfo_wOH2+ 1.019e-02 0.146 1.019e-02 -1.992
Hfo_wO- 6.199e-03 0.089 6.199e-03 -2.208
Hfo_wOHAsO4-3 8.223e-04 0.012 8.224e-04 -3.085
Hfo_wOHSO4-2 2.636e-04 0.004 2.636e-04 -3.579
Hfo_wSO4- 2.564e-05 0.000 2.564e-05 -4.591
Hfo_wHAsO4- 6.933e-07 0.000 6.933e-07 -6.159
Hfo_wH2AsO4 4.353e-09 0.000 4.353e-09 -8.361
Hfo_wOCa+ 2.176e-13 0.000 2.176e-13 -12.662
Hfo_wOMg+ 1.711e-13 0.000 1.712e-13 -12.767
Hfo_wH2AsO3 9.007e-34 0.000 9.007e-34 -33.045
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 2.972e-01 5.944e-01 5.944e-01 0.000
MgX2 1.475e-01 2.950e-01 2.950e-01 0.000
NaX 1.106e-01 1.106e-01 1.106e-01 0.000
HX 4.756e-06 4.756e-06 4.756e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 5.470e-10 5.469e-10
C 7.720e-03 7.720e-03
Ca 4.118e-04 4.117e-04
Cl 1.337e-04 1.337e-04
Mg 3.198e-04 3.198e-04
Na 6.400e-03 6.399e-03
S 2.072e-04 2.072e-04
----------------------------Description of solution----------------------------
pH = 7.604 Charge balance
pe = 13.018 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 8.663e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.379e-03
Total CO2 (mol/kg) = 7.720e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -6.390e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41
Iterations = 13
Total H = 1.110123e+02
Total O = 5.552664e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042
H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037
H2O 5.551e+01 9.997e-01 1.744 0.000 0.000
As(3) 6.868e-38
H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001
H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042
H4AsO3+ 0.000e+00 0.000e+00 -45.043 -45.085 -0.042
HAsO3-2 0.000e+00 0.000e+00 -45.650 -45.818 -0.168
AsO3-3 0.000e+00 0.000e+00 -53.536 -53.914 -0.378
AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042
As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042
As(5) 5.470e-10
HAsO4-2 4.309e-10 2.926e-10 -9.366 -9.534 -0.168
H2AsO4- 1.160e-10 1.053e-10 -9.936 -9.978 -0.042
AsO4-3 6.288e-14 2.631e-14 -13.202 -13.580 -0.378
H3AsO4 5.219e-16 5.230e-16 -15.282 -15.282 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.019 -144.018 0.001
C(4) 7.720e-03
HCO3- 7.261e-03 6.611e-03 -2.139 -2.180 -0.041
CO2 3.694e-04 3.702e-04 -3.432 -3.432 0.001
CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042
NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001
CO3-2 1.812e-05 1.245e-05 -4.742 -4.905 -0.163
MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042
CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001
MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001
NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042
Ca 4.118e-04
Ca+2 3.757e-04 2.581e-04 -3.425 -3.588 -0.163
CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042
CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001
CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001
CaOH+ 1.895e-09 1.720e-09 -8.722 -8.764 -0.042
CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042
Cl 1.337e-04
Cl- 1.337e-04 1.212e-04 -3.874 -3.917 -0.043
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 3.198e-04
Mg+2 2.939e-04 2.030e-04 -3.532 -3.692 -0.161
MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042
MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001
MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001
MgOH+ 3.261e-08 2.960e-08 -7.487 -7.529 -0.042
Na 6.400e-03
Na+ 6.373e-03 5.791e-03 -2.196 -2.237 -0.042
NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001
NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042
NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042
O(0) 5.112e-04
O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.722 -142.764 -0.042
H2S 0.000e+00 0.000e+00 -143.427 -143.426 0.001
S5-2 0.000e+00 0.000e+00 -144.617 -144.755 -0.139
S4-2 0.000e+00 0.000e+00 -144.844 -144.989 -0.145
S6-2 0.000e+00 0.000e+00 -144.908 -145.041 -0.133
S-2 0.000e+00 0.000e+00 -147.910 -148.078 -0.168
S3-2 0.000e+00 0.000e+00 -148.290 -148.442 -0.152
S2-2 0.000e+00 0.000e+00 -149.530 -149.688 -0.158
AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042
As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042
S(6) 2.072e-04
SO4-2 1.902e-04 1.301e-04 -3.721 -3.886 -0.165
CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001
MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001
NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042
HSO4- 3.469e-10 3.149e-10 -9.460 -9.502 -0.042
CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -3.11 -7.47 -4.36 CaSO4
Aragonite -0.16 -8.49 -8.34 CaCO3
Arsenolite -72.97 -74.35 -1.38 As2O3
Artinite -6.68 2.92 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -38.79 -30.56 8.23 As2O5
As2S3(am) -480.55 -525.45 -44.90 As2S3
As_native -86.51 -99.04 -12.53 As
Brucite -5.32 11.52 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.02 -37.92 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -141.16 -144.02 -2.86 CH4
Claudetite -73.01 -74.35 -1.34 As2O3
CO2(g) -1.96 -3.43 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O
Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -142.43 -143.43 -1.00 H2S
Halite -7.74 -6.15 1.58 NaCl
Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4
Hydromagnesite -14.11 -22.87 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.57 -8.60 -8.03 MgCO3
Mirabilite -7.25 -8.36 -1.11 Na2SO4:10H2O
Nahcolite -3.87 -4.42 -0.55 NaHCO3
Natron -8.07 -9.38 -1.31 Na2CO3:10H2O
Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -479.15 -525.45 -46.30 As2S3
Portlandite -11.18 11.62 22.80 Ca(OH)2
Realgar -188.22 -208.17 -19.94 AsS
Sulfur -107.02 -122.04 -15.03 S
Thenardite -8.18 -8.36 -0.18 Na2SO4
Thermonatrite -9.50 -9.38 0.12 Na2CO3:H2O
Trona -13.00 -13.80 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 81, cumulative pore volumes 81.000000.
Beginning of advection time step 82, cumulative pore volumes 82.000000.
Beginning of advection time step 83, cumulative pore volumes 83.000000.
Beginning of advection time step 84, cumulative pore volumes 84.000000.
Beginning of advection time step 85, cumulative pore volumes 85.000000.
Beginning of advection time step 86, cumulative pore volumes 86.000000.
Beginning of advection time step 87, cumulative pore volumes 87.000000.
Beginning of advection time step 88, cumulative pore volumes 88.000000.
Beginning of advection time step 89, cumulative pore volumes 89.000000.
Beginning of advection time step 90, cumulative pore volumes 90.000000.
Beginning of advection time step 91, cumulative pore volumes 91.000000.
Beginning of advection time step 92, cumulative pore volumes 92.000000.
Beginning of advection time step 93, cumulative pore volumes 93.000000.
Beginning of advection time step 94, cumulative pore volumes 94.000000.
Beginning of advection time step 95, cumulative pore volumes 95.000000.
Beginning of advection time step 96, cumulative pore volumes 96.000000.
Beginning of advection time step 97, cumulative pore volumes 97.000000.
Beginning of advection time step 98, cumulative pore volumes 98.000000.
Beginning of advection time step 99, cumulative pore volumes 99.000000.
Beginning of advection time step 100, cumulative pore volumes 100.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 -5.456e-05
------------------------------Surface composition------------------------------
Hfo
2.005e-03 Surface charge, eq
1.075e-02 sigma, C/m**2
4.415e-02 psi, V
-1.719e+00 -F*psi/RT
1.793e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.116e-02 0.731 5.116e-02 -1.291
Hfo_wOH2+ 1.176e-02 0.168 1.177e-02 -1.929
Hfo_wO- 5.096e-03 0.073 5.097e-03 -2.293
Hfo_wOHSO4-2 1.038e-03 0.015 1.038e-03 -2.984
Hfo_wOHAsO4-3 8.220e-04 0.012 8.221e-04 -3.085
Hfo_wSO4- 1.197e-04 0.002 1.197e-04 -3.922
Hfo_wHAsO4- 9.734e-07 0.000 9.735e-07 -6.012
Hfo_wH2AsO4 7.244e-09 0.000 7.244e-09 -8.140
Hfo_wOCa+ 1.086e-13 0.000 1.086e-13 -12.964
Hfo_wOMg+ 8.842e-14 0.000 8.843e-14 -13.053
Hfo_wH2AsO3 1.499e-33 0.000 1.499e-33 -32.824
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.218e-01 6.437e-01 6.437e-01 0.000
MgX2 1.654e-01 3.308e-01 3.308e-01 0.000
NaX 2.548e-02 2.548e-02 2.548e-02 0.000
HX 7.530e-06 7.530e-06 7.530e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.811e-10 1.810e-10
C 7.229e-03 7.228e-03
Ca 1.222e-03 1.222e-03
Cl 1.337e-04 1.337e-04
Mg 9.867e-04 9.866e-04
Na 2.461e-03 2.461e-03
S 1.889e-04 1.888e-04
----------------------------Description of solution----------------------------
pH = 7.182 Charge balance
pe = 13.440 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 8.921e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.402e-03
Total CO2 (mol/kg) = 7.229e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.426e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26
Iterations = 9
Total H = 1.110123e+02
Total O = 5.552510e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043
H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.151e-37
H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001
H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043
H4AsO3+ 0.000e+00 0.000e+00 -44.388 -44.430 -0.043
HAsO3-2 0.000e+00 0.000e+00 -46.259 -46.429 -0.170
AsO3-3 0.000e+00 0.000e+00 -54.564 -54.947 -0.383
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043
As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043
As(5) 1.811e-10
HAsO4-2 1.060e-10 7.159e-11 -9.975 -10.145 -0.170
H2AsO4- 7.507e-11 6.806e-11 -10.125 -10.167 -0.043
AsO4-3 5.890e-15 2.437e-15 -14.230 -14.613 -0.383
H3AsO4 8.914e-16 8.932e-16 -15.050 -15.049 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.662 -143.662 0.001
C(4) 7.229e-03
HCO3- 6.259e-03 5.692e-03 -2.204 -2.245 -0.041
CO2 8.402e-04 8.419e-04 -3.076 -3.075 0.001
CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043
MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043
NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001
CO3-2 5.932e-06 4.058e-06 -5.227 -5.392 -0.165
CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001
MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001
NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043
Ca 1.222e-03
Ca+2 1.138e-03 7.784e-04 -2.944 -3.109 -0.165
CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043
CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001
CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001
CaOH+ 2.166e-09 1.964e-09 -8.664 -8.707 -0.043
CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043
Cl 1.337e-04
Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.043
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 9.867e-04
Mg+2 9.219e-04 6.340e-04 -3.035 -3.198 -0.163
MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043
MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001
MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001
MgOH+ 3.860e-08 3.499e-08 -7.413 -7.456 -0.043
Na 2.461e-03
Na+ 2.453e-03 2.226e-03 -2.610 -2.652 -0.042
NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001
NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043
NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043
O(0) 5.112e-04
O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.389 -142.432 -0.043
H2S 0.000e+00 0.000e+00 -142.673 -142.672 0.001
S5-2 0.000e+00 0.000e+00 -144.705 -144.845 -0.140
S4-2 0.000e+00 0.000e+00 -144.932 -145.079 -0.147
S6-2 0.000e+00 0.000e+00 -144.997 -145.131 -0.134
S-2 0.000e+00 0.000e+00 -147.998 -148.168 -0.170
S3-2 0.000e+00 0.000e+00 -148.378 -148.532 -0.154
S2-2 0.000e+00 0.000e+00 -149.618 -149.778 -0.160
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043
As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043
S(6) 1.889e-04
SO4-2 1.554e-04 1.058e-04 -3.808 -3.975 -0.167
CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001
MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001
NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043
HSO4- 7.465e-10 6.768e-10 -9.127 -9.170 -0.043
CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.72 -7.08 -4.36 CaSO4
Aragonite -0.16 -8.50 -8.34 CaCO3
Arsenolite -72.51 -73.89 -1.38 As2O3
Artinite -7.02 2.58 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -38.33 -30.10 8.23 As2O5
As2S3(am) -477.83 -522.73 -44.90 As2S3
As_native -86.28 -98.81 -12.53 As
Brucite -5.67 11.17 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.65 -38.55 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -140.80 -143.66 -2.86 CH4
Claudetite -72.55 -73.89 -1.34 As2O3
CO2(g) -1.61 -3.07 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O
Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.68 -142.67 -1.00 H2S
Halite -8.15 -6.57 1.58 NaCl
Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4
Hydromagnesite -14.43 -23.19 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.56 -8.59 -8.03 MgCO3
Mirabilite -8.17 -9.28 -1.11 Na2SO4:10H2O
Nahcolite -4.35 -4.90 -0.55 NaHCO3
Natron -9.39 -10.70 -1.31 Na2CO3:10H2O
Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -476.43 -522.73 -46.30 As2S3
Portlandite -11.55 11.25 22.80 Ca(OH)2
Realgar -187.23 -207.18 -19.94 AsS
Sulfur -106.26 -121.29 -15.03 S
Thenardite -9.10 -9.28 -0.18 Na2SO4
Thermonatrite -10.82 -10.70 0.12 Na2CO3:H2O
Trona -14.80 -15.59 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 101, cumulative pore volumes 101.000000.
Beginning of advection time step 102, cumulative pore volumes 102.000000.
Beginning of advection time step 103, cumulative pore volumes 103.000000.
Beginning of advection time step 104, cumulative pore volumes 104.000000.
Beginning of advection time step 105, cumulative pore volumes 105.000000.
Beginning of advection time step 106, cumulative pore volumes 106.000000.
Beginning of advection time step 107, cumulative pore volumes 107.000000.
Beginning of advection time step 108, cumulative pore volumes 108.000000.
Beginning of advection time step 109, cumulative pore volumes 109.000000.
Beginning of advection time step 110, cumulative pore volumes 110.000000.
Beginning of advection time step 111, cumulative pore volumes 111.000000.
Beginning of advection time step 112, cumulative pore volumes 112.000000.
Beginning of advection time step 113, cumulative pore volumes 113.000000.
Beginning of advection time step 114, cumulative pore volumes 114.000000.
Beginning of advection time step 115, cumulative pore volumes 115.000000.
Beginning of advection time step 116, cumulative pore volumes 116.000000.
Beginning of advection time step 117, cumulative pore volumes 117.000000.
Beginning of advection time step 118, cumulative pore volumes 118.000000.
Beginning of advection time step 119, cumulative pore volumes 119.000000.
Beginning of advection time step 120, cumulative pore volumes 120.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06
------------------------------Surface composition------------------------------
Hfo
2.333e-03 Surface charge, eq
1.251e-02 sigma, C/m**2
4.866e-02 psi, V
-1.894e+00 -F*psi/RT
1.505e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 5.018e-02 0.717 5.018e-02 -1.299
Hfo_wOH2+ 1.268e-02 0.181 1.268e-02 -1.897
Hfo_wO- 4.548e-03 0.065 4.548e-03 -2.342
Hfo_wOHSO4-2 1.569e-03 0.022 1.569e-03 -2.804
Hfo_wOHAsO4-3 8.218e-04 0.012 8.219e-04 -3.085
Hfo_wSO4- 1.988e-04 0.003 1.988e-04 -3.702
Hfo_wHAsO4- 1.176e-06 0.000 1.176e-06 -5.930
Hfo_wH2AsO4 9.617e-09 0.000 9.618e-09 -8.017
Hfo_wOCa+ 9.482e-14 0.000 9.482e-14 -13.023
Hfo_wOMg+ 7.699e-14 0.000 7.699e-14 -13.114
Hfo_wH2AsO3 1.990e-33 0.000 1.990e-33 -32.701
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.292e-01 6.584e-01 6.584e-01 0.000
MgX2 1.687e-01 3.373e-01 3.373e-01 0.000
NaX 4.301e-03 4.301e-03 4.301e-03 0.000
HX 8.461e-06 8.461e-06 8.461e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.623e-10 1.623e-10
C 7.117e-03 7.117e-03
Ca 1.709e-03 1.709e-03
Cl 1.337e-04 1.337e-04
Mg 1.376e-03 1.376e-03
Na 4.854e-04 4.853e-04
S 2.190e-04 2.189e-04
----------------------------Description of solution----------------------------
pH = 7.065 Charge balance
pe = 13.557 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.464e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.091e-03
Total CO2 (mol/kg) = 7.117e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -5.811e-06
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 10
Total H = 1.110124e+02
Total O = 5.552488e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044
H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.553e-37
H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001
H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044
H4AsO3+ 0.000e+00 0.000e+00 -44.138 -44.182 -0.044
HAsO3-2 0.000e+00 0.000e+00 -46.357 -46.532 -0.175
AsO3-3 0.000e+00 0.000e+00 -54.774 -55.167 -0.393
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044
As(5) 1.623e-10
HAsO4-2 8.450e-11 5.650e-11 -10.073 -10.248 -0.175
H2AsO4- 7.779e-11 7.035e-11 -10.109 -10.153 -0.044
AsO4-3 3.632e-15 1.468e-15 -14.440 -14.833 -0.393
H3AsO4 1.206e-15 1.209e-15 -14.918 -14.918 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.570 -143.570 0.001
C(4) 7.117e-03
HCO3- 5.922e-03 5.373e-03 -2.228 -2.270 -0.042
CO2 1.039e-03 1.041e-03 -2.984 -2.983 0.001
CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044
MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044
CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001
CO3-2 4.317e-06 2.925e-06 -5.365 -5.534 -0.169
MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001
NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001
NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044
Ca 1.709e-03
Ca+2 1.597e-03 1.082e-03 -2.797 -2.966 -0.169
CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044
CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001
CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001
CaOH+ 2.304e-09 2.083e-09 -8.638 -8.681 -0.044
CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.044
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.376e-03
Mg+2 1.289e-03 8.783e-04 -2.890 -3.056 -0.167
MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044
MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001
MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001
MgOH+ 4.093e-08 3.701e-08 -7.388 -7.432 -0.044
Na 4.854e-04
Na+ 4.837e-04 4.379e-04 -3.315 -3.359 -0.043
NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001
NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044
NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.236 -142.279 -0.044
H2S 0.000e+00 0.000e+00 -142.403 -142.402 0.001
S5-2 0.000e+00 0.000e+00 -144.666 -144.810 -0.143
S4-2 0.000e+00 0.000e+00 -144.893 -145.044 -0.150
S6-2 0.000e+00 0.000e+00 -144.959 -145.096 -0.137
S-2 0.000e+00 0.000e+00 -147.958 -148.133 -0.175
S3-2 0.000e+00 0.000e+00 -148.339 -148.497 -0.158
S2-2 0.000e+00 0.000e+00 -149.578 -149.743 -0.164
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044
S(6) 2.190e-04
SO4-2 1.704e-04 1.148e-04 -3.769 -3.940 -0.171
CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001
MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001
NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044
HSO4- 1.064e-09 9.618e-10 -8.973 -9.017 -0.044
CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.55 -6.91 -4.36 CaSO4
Aragonite -0.16 -8.50 -8.34 CaCO3
Arsenolite -72.24 -73.62 -1.38 As2O3
Artinite -7.12 2.48 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -38.06 -29.83 8.23 As2O5
As2S3(am) -476.76 -521.66 -44.90 As2S3
As_native -86.15 -98.68 -12.53 As
Brucite -5.77 11.07 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.66 -38.56 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -140.71 -143.57 -2.86 CH4
Claudetite -72.28 -73.62 -1.34 As2O3
CO2(g) -1.51 -2.98 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O
Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.41 -142.40 -1.00 H2S
Halite -8.86 -7.28 1.58 NaCl
Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4
Hydromagnesite -14.53 -23.29 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.56 -8.59 -8.03 MgCO3
Mirabilite -9.54 -10.66 -1.11 Na2SO4:10H2O
Nahcolite -5.08 -5.63 -0.55 NaHCO3
Natron -10.94 -12.25 -1.31 Na2CO3:10H2O
Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -475.36 -521.66 -46.30 As2S3
Portlandite -11.64 11.16 22.80 Ca(OH)2
Realgar -186.83 -206.78 -19.94 AsS
Sulfur -105.99 -121.02 -15.03 S
Thenardite -10.48 -10.66 -0.18 Na2SO4
Thermonatrite -12.38 -12.25 0.12 Na2CO3:H2O
Trona -17.08 -17.88 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 121, cumulative pore volumes 121.000000.
Beginning of advection time step 122, cumulative pore volumes 122.000000.
Beginning of advection time step 123, cumulative pore volumes 123.000000.
Beginning of advection time step 124, cumulative pore volumes 124.000000.
Beginning of advection time step 125, cumulative pore volumes 125.000000.
Beginning of advection time step 126, cumulative pore volumes 126.000000.
Beginning of advection time step 127, cumulative pore volumes 127.000000.
Beginning of advection time step 128, cumulative pore volumes 128.000000.
Beginning of advection time step 129, cumulative pore volumes 129.000000.
Beginning of advection time step 130, cumulative pore volumes 130.000000.
Beginning of advection time step 131, cumulative pore volumes 131.000000.
Beginning of advection time step 132, cumulative pore volumes 132.000000.
Beginning of advection time step 133, cumulative pore volumes 133.000000.
Beginning of advection time step 134, cumulative pore volumes 134.000000.
Beginning of advection time step 135, cumulative pore volumes 135.000000.
Beginning of advection time step 136, cumulative pore volumes 136.000000.
Beginning of advection time step 137, cumulative pore volumes 137.000000.
Beginning of advection time step 138, cumulative pore volumes 138.000000.
Beginning of advection time step 139, cumulative pore volumes 139.000000.
Beginning of advection time step 140, cumulative pore volumes 140.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06
------------------------------Surface composition------------------------------
Hfo
2.378e-03 Surface charge, eq
1.275e-02 sigma, C/m**2
4.912e-02 psi, V
-1.912e+00 -F*psi/RT
1.478e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 4.994e-02 0.713 4.994e-02 -1.302
Hfo_wOH2+ 1.289e-02 0.184 1.289e-02 -1.890
Hfo_wO- 4.431e-03 0.063 4.431e-03 -2.353
Hfo_wOHSO4-2 1.698e-03 0.024 1.698e-03 -2.770
Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085
Hfo_wSO4- 2.198e-04 0.003 2.198e-04 -3.658
Hfo_wHAsO4- 1.226e-06 0.000 1.227e-06 -5.911
Hfo_wH2AsO4 1.025e-08 0.000 1.025e-08 -7.989
Hfo_wOCa+ 9.387e-14 0.000 9.387e-14 -13.027
Hfo_wOMg+ 7.538e-14 0.000 7.538e-14 -13.123
Hfo_wH2AsO3 2.120e-33 0.000 2.120e-33 -32.674
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.314e-01 6.627e-01 6.627e-01 0.000
MgX2 1.679e-01 3.358e-01 3.358e-01 0.000
NaX 1.435e-03 1.435e-03 1.435e-03 0.000
HX 8.602e-06 8.602e-06 8.602e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.640e-10 1.639e-10
C 7.115e-03 7.115e-03
Ca 1.806e-03 1.805e-03
Cl 1.337e-04 1.337e-04
Mg 1.438e-03 1.438e-03
Na 1.658e-04 1.658e-04
S 2.323e-04 2.323e-04
----------------------------Description of solution----------------------------
pH = 7.048 Charge balance
pe = 13.574 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.599e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.055e-03
Total CO2 (mol/kg) = 7.115e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -6.682e-07
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 10
Total H = 1.110125e+02
Total O = 5.552492e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044
H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.662e-37
H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001
H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044
H4AsO3+ 0.000e+00 0.000e+00 -44.091 -44.135 -0.044
HAsO3-2 0.000e+00 0.000e+00 -46.361 -46.537 -0.176
AsO3-3 0.000e+00 0.000e+00 -54.793 -55.189 -0.396
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044
As(5) 1.640e-10
HAsO4-2 8.383e-11 5.591e-11 -10.077 -10.253 -0.176
H2AsO4- 8.012e-11 7.240e-11 -10.096 -10.140 -0.044
AsO4-3 3.475e-15 1.397e-15 -14.459 -14.855 -0.396
H3AsO4 1.291e-15 1.294e-15 -14.889 -14.888 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.557 -143.556 0.001
C(4) 7.115e-03
HCO3- 5.882e-03 5.333e-03 -2.230 -2.273 -0.043
CO2 1.072e-03 1.075e-03 -2.970 -2.969 0.001
CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044
MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044
CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001
CO3-2 4.130e-06 2.792e-06 -5.384 -5.554 -0.170
MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001
NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001
NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044
Ca 1.806e-03
Ca+2 1.687e-03 1.140e-03 -2.773 -2.943 -0.170
CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044
CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001
CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001
CaOH+ 2.336e-09 2.111e-09 -8.632 -8.676 -0.044
CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.438e-03
Mg+2 1.346e-03 9.152e-04 -2.871 -3.038 -0.168
MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044
MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001
MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001
MgOH+ 4.103e-08 3.708e-08 -7.387 -7.431 -0.044
Na 1.658e-04
Na+ 1.653e-04 1.495e-04 -3.782 -3.825 -0.043
NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001
NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044
NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.198 -142.242 -0.044
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001
S5-2 0.000e+00 0.000e+00 -144.645 -144.789 -0.144
S4-2 0.000e+00 0.000e+00 -144.872 -145.023 -0.151
S6-2 0.000e+00 0.000e+00 -144.937 -145.075 -0.138
S-2 0.000e+00 0.000e+00 -147.936 -148.112 -0.176
S3-2 0.000e+00 0.000e+00 -148.317 -148.476 -0.159
S2-2 0.000e+00 0.000e+00 -149.557 -149.722 -0.165
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044
S(6) 2.323e-04
SO4-2 1.791e-04 1.204e-04 -3.747 -3.919 -0.172
CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001
MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001
NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044
HSO4- 1.161e-09 1.049e-09 -8.935 -8.979 -0.044
CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.50 -6.86 -4.36 CaSO4
Aragonite -0.16 -8.50 -8.34 CaCO3
Arsenolite -72.18 -73.56 -1.38 As2O3
Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -38.00 -29.78 8.23 As2O5
As2S3(am) -476.53 -521.43 -44.90 As2S3
As_native -86.12 -98.65 -12.53 As
Brucite -5.78 11.06 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.63 -38.54 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -140.70 -143.56 -2.86 CH4
Claudetite -72.22 -73.56 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.35 -142.35 -1.00 H2S
Halite -9.33 -7.74 1.58 NaCl
Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4
Hydromagnesite -14.55 -23.31 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.56 -8.59 -8.03 MgCO3
Mirabilite -10.46 -11.57 -1.11 Na2SO4:10H2O
Nahcolite -5.55 -6.10 -0.55 NaHCO3
Natron -11.89 -13.21 -1.31 Na2CO3:10H2O
Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -475.13 -521.43 -46.30 As2S3
Portlandite -11.65 11.15 22.80 Ca(OH)2
Realgar -186.75 -206.69 -19.94 AsS
Sulfur -105.94 -120.96 -15.03 S
Thenardite -11.39 -11.57 -0.18 Na2SO4
Thermonatrite -13.33 -13.20 0.12 Na2CO3:H2O
Trona -18.51 -19.30 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 141, cumulative pore volumes 141.000000.
Beginning of advection time step 142, cumulative pore volumes 142.000000.
Beginning of advection time step 143, cumulative pore volumes 143.000000.
Beginning of advection time step 144, cumulative pore volumes 144.000000.
Beginning of advection time step 145, cumulative pore volumes 145.000000.
Beginning of advection time step 146, cumulative pore volumes 146.000000.
Beginning of advection time step 147, cumulative pore volumes 147.000000.
Beginning of advection time step 148, cumulative pore volumes 148.000000.
Beginning of advection time step 149, cumulative pore volumes 149.000000.
Beginning of advection time step 150, cumulative pore volumes 150.000000.
Beginning of advection time step 151, cumulative pore volumes 151.000000.
Beginning of advection time step 152, cumulative pore volumes 152.000000.
Beginning of advection time step 153, cumulative pore volumes 153.000000.
Beginning of advection time step 154, cumulative pore volumes 154.000000.
Beginning of advection time step 155, cumulative pore volumes 155.000000.
Beginning of advection time step 156, cumulative pore volumes 156.000000.
Beginning of advection time step 157, cumulative pore volumes 157.000000.
Beginning of advection time step 158, cumulative pore volumes 158.000000.
Beginning of advection time step 159, cumulative pore volumes 159.000000.
Beginning of advection time step 160, cumulative pore volumes 160.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.465e-06
------------------------------Surface composition------------------------------
Hfo
2.383e-03 Surface charge, eq
1.278e-02 sigma, C/m**2
4.916e-02 psi, V
-1.914e+00 -F*psi/RT
1.476e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302
Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889
Hfo_wO- 4.414e-03 0.063 4.415e-03 -2.355
Hfo_wOHSO4-2 1.717e-03 0.025 1.717e-03 -2.765
Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085
Hfo_wSO4- 2.229e-04 0.003 2.229e-04 -3.652
Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909
Hfo_wH2AsO4 1.034e-08 0.000 1.034e-08 -7.985
Hfo_wOCa+ 9.423e-14 0.000 9.423e-14 -13.026
Hfo_wOMg+ 7.486e-14 0.000 7.487e-14 -13.126
Hfo_wH2AsO3 2.139e-33 0.000 2.139e-33 -32.670
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.327e-01 6.654e-01 6.654e-01 0.000
MgX2 1.668e-01 3.335e-01 3.335e-01 0.000
NaX 1.101e-03 1.101e-03 1.101e-03 0.000
HX 8.612e-06 8.612e-06 8.612e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.645e-10 1.645e-10
C 7.117e-03 7.116e-03
Ca 1.825e-03 1.825e-03
Cl 1.337e-04 1.337e-04
Mg 1.438e-03 1.438e-03
Na 1.276e-04 1.276e-04
S 2.347e-04 2.347e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.619e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.052e-03
Total CO2 (mol/kg) = 7.117e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -6.135e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110125e+02
Total O = 5.552494e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.678e-37
H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001
H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044
H4AsO3+ 0.000e+00 0.000e+00 -44.085 -44.129 -0.044
HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176
AsO3-3 0.000e+00 0.000e+00 -54.795 -55.191 -0.396
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044
As(5) 1.645e-10
HAsO4-2 8.392e-11 5.595e-11 -10.076 -10.252 -0.176
H2AsO4- 8.055e-11 7.279e-11 -10.094 -10.138 -0.044
AsO4-3 3.465e-15 1.392e-15 -14.460 -14.856 -0.396
H3AsO4 1.304e-15 1.307e-15 -14.885 -14.884 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001
C(4) 7.117e-03
HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043
CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001
CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044
MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044
CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001
CO3-2 4.110e-06 2.777e-06 -5.386 -5.556 -0.170
MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001
NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001
NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044
Ca 1.825e-03
Ca+2 1.706e-03 1.152e-03 -2.768 -2.939 -0.171
CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044
CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001
CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001
CaOH+ 2.350e-09 2.123e-09 -8.629 -8.673 -0.044
CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.438e-03
Mg+2 1.347e-03 9.151e-04 -2.871 -3.039 -0.168
MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044
MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001
MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001
MgOH+ 4.085e-08 3.691e-08 -7.389 -7.433 -0.044
Na 1.276e-04
Na+ 1.272e-04 1.151e-04 -3.895 -3.939 -0.044
NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001
NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044
NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044
H2S 0.000e+00 0.000e+00 -142.341 -142.340 0.001
S5-2 0.000e+00 0.000e+00 -144.641 -144.785 -0.144
S4-2 0.000e+00 0.000e+00 -144.868 -145.019 -0.151
S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138
S-2 0.000e+00 0.000e+00 -147.932 -148.108 -0.176
S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159
S2-2 0.000e+00 0.000e+00 -149.553 -149.718 -0.165
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044
S(6) 2.347e-04
SO4-2 1.808e-04 1.215e-04 -3.743 -3.915 -0.172
CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001
MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001
NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044
HSO4- 1.177e-09 1.063e-09 -8.929 -8.973 -0.044
CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.49 -6.85 -4.36 CaSO4
Aragonite -0.16 -8.50 -8.34 CaCO3
Arsenolite -72.18 -73.56 -1.38 As2O3
Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -38.00 -29.77 8.23 As2O5
As2S3(am) -476.50 -521.40 -44.90 As2S3
As_native -86.11 -98.64 -12.53 As
Brucite -5.79 11.05 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.62 -38.53 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4
Claudetite -72.22 -73.56 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.44 -7.86 1.58 NaCl
Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4
Hydromagnesite -14.57 -23.33 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.57 -8.59 -8.03 MgCO3
Mirabilite -10.68 -11.79 -1.11 Na2SO4:10H2O
Nahcolite -5.66 -6.21 -0.55 NaHCO3
Natron -12.12 -13.44 -1.31 Na2CO3:10H2O
Nesquehonite -2.97 -8.60 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -475.10 -521.40 -46.30 As2S3
Portlandite -11.65 11.15 22.80 Ca(OH)2
Realgar -186.74 -206.68 -19.94 AsS
Sulfur -105.93 -120.96 -15.03 S
Thenardite -11.61 -11.79 -0.18 Na2SO4
Thermonatrite -13.56 -13.43 0.12 Na2CO3:H2O
Trona -18.85 -19.65 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 161, cumulative pore volumes 161.000000.
Beginning of advection time step 162, cumulative pore volumes 162.000000.
Beginning of advection time step 163, cumulative pore volumes 163.000000.
Beginning of advection time step 164, cumulative pore volumes 164.000000.
Beginning of advection time step 165, cumulative pore volumes 165.000000.
Beginning of advection time step 166, cumulative pore volumes 166.000000.
Beginning of advection time step 167, cumulative pore volumes 167.000000.
Beginning of advection time step 168, cumulative pore volumes 168.000000.
Beginning of advection time step 169, cumulative pore volumes 169.000000.
Beginning of advection time step 170, cumulative pore volumes 170.000000.
Beginning of advection time step 171, cumulative pore volumes 171.000000.
Beginning of advection time step 172, cumulative pore volumes 172.000000.
Beginning of advection time step 173, cumulative pore volumes 173.000000.
Beginning of advection time step 174, cumulative pore volumes 174.000000.
Beginning of advection time step 175, cumulative pore volumes 175.000000.
Beginning of advection time step 176, cumulative pore volumes 176.000000.
Beginning of advection time step 177, cumulative pore volumes 177.000000.
Beginning of advection time step 178, cumulative pore volumes 178.000000.
Beginning of advection time step 179, cumulative pore volumes 179.000000.
Beginning of advection time step 180, cumulative pore volumes 180.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.206e-06
------------------------------Surface composition------------------------------
Hfo
2.384e-03 Surface charge, eq
1.278e-02 sigma, C/m**2
4.916e-02 psi, V
-1.913e+00 -F*psi/RT
1.476e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302
Hfo_wOH2+ 1.292e-02 0.185 1.293e-02 -1.889
Hfo_wO- 4.413e-03 0.063 4.413e-03 -2.355
Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765
Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085
Hfo_wSO4- 2.232e-04 0.003 2.232e-04 -3.651
Hfo_wHAsO4- 1.235e-06 0.000 1.235e-06 -5.908
Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985
Hfo_wOCa+ 9.467e-14 0.000 9.468e-14 -13.024
Hfo_wOMg+ 7.451e-14 0.000 7.452e-14 -13.128
Hfo_wH2AsO3 2.141e-33 0.000 2.141e-33 -32.669
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.337e-01 6.675e-01 6.675e-01 0.000
MgX2 1.657e-01 3.315e-01 3.315e-01 0.000
NaX 1.062e-03 1.062e-03 1.062e-03 0.000
HX 8.606e-06 8.606e-06 8.606e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.646e-10 1.646e-10
C 7.117e-03 7.117e-03
Ca 1.835e-03 1.834e-03
Cl 1.337e-04 1.337e-04
Mg 1.432e-03 1.432e-03
Na 1.233e-04 1.233e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.577 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.623e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.053e-03
Total CO2 (mol/kg) = 7.117e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = 6.004e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110125e+02
Total O = 5.552494e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.680e-37
H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001
H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044
H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044
HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176
AsO3-3 0.000e+00 0.000e+00 -54.794 -55.191 -0.396
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044
As(5) 1.646e-10
HAsO4-2 8.397e-11 5.598e-11 -10.076 -10.252 -0.176
H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044
AsO4-3 3.467e-15 1.392e-15 -14.460 -14.856 -0.396
H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001
C(4) 7.117e-03
HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043
CO2 1.077e-03 1.079e-03 -2.968 -2.967 0.001
CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044
MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044
CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001
CO3-2 4.109e-06 2.777e-06 -5.386 -5.556 -0.170
MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001
NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001
NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044
Ca 1.835e-03
Ca+2 1.714e-03 1.157e-03 -2.766 -2.937 -0.171
CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044
CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001
CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001
CaOH+ 2.361e-09 2.133e-09 -8.627 -8.671 -0.044
CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.432e-03
Mg+2 1.341e-03 9.110e-04 -2.873 -3.040 -0.168
MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044
MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001
MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001
MgOH+ 4.065e-08 3.673e-08 -7.391 -7.435 -0.044
Na 1.233e-04
Na+ 1.228e-04 1.111e-04 -3.911 -3.954 -0.044
NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001
NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044
NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044
H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001
S5-2 0.000e+00 0.000e+00 -144.640 -144.785 -0.144
S4-2 0.000e+00 0.000e+00 -144.867 -145.019 -0.151
S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138
S-2 0.000e+00 0.000e+00 -147.931 -148.108 -0.176
S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159
S2-2 0.000e+00 0.000e+00 -149.552 -149.718 -0.165
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044
S(6) 2.351e-04
SO4-2 1.810e-04 1.217e-04 -3.742 -3.915 -0.173
CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001
MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001
NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044
HSO4- 1.179e-09 1.065e-09 -8.929 -8.973 -0.044
CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.49 -6.85 -4.36 CaSO4
Aragonite -0.16 -8.49 -8.34 CaCO3
Arsenolite -72.17 -73.55 -1.38 As2O3
Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -37.99 -29.77 8.23 As2O5
As2S3(am) -476.50 -521.40 -44.90 As2S3
As_native -86.11 -98.64 -12.53 As
Brucite -5.79 11.05 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.62 -38.52 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4
Claudetite -72.21 -73.55 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.45 -7.87 1.58 NaCl
Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4
Hydromagnesite -14.58 -23.34 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.57 -8.60 -8.03 MgCO3
Mirabilite -10.71 -11.82 -1.11 Na2SO4:10H2O
Nahcolite -5.68 -6.23 -0.55 NaHCO3
Natron -12.15 -13.47 -1.31 Na2CO3:10H2O
Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -475.10 -521.40 -46.30 As2S3
Portlandite -11.65 11.15 22.80 Ca(OH)2
Realgar -186.74 -206.68 -19.94 AsS
Sulfur -105.93 -120.95 -15.03 S
Thenardite -11.64 -11.82 -0.18 Na2SO4
Thermonatrite -13.59 -13.46 0.12 Na2CO3:H2O
Trona -18.90 -19.69 -0.80 NaHCO3:Na2CO3:2H2O
Beginning of advection time step 181, cumulative pore volumes 181.000000.
Beginning of advection time step 182, cumulative pore volumes 182.000000.
Beginning of advection time step 183, cumulative pore volumes 183.000000.
Beginning of advection time step 184, cumulative pore volumes 184.000000.
Beginning of advection time step 185, cumulative pore volumes 185.000000.
Beginning of advection time step 186, cumulative pore volumes 186.000000.
Beginning of advection time step 187, cumulative pore volumes 187.000000.
Beginning of advection time step 188, cumulative pore volumes 188.000000.
Beginning of advection time step 189, cumulative pore volumes 189.000000.
Beginning of advection time step 190, cumulative pore volumes 190.000000.
Beginning of advection time step 191, cumulative pore volumes 191.000000.
Beginning of advection time step 192, cumulative pore volumes 192.000000.
Beginning of advection time step 193, cumulative pore volumes 193.000000.
Beginning of advection time step 194, cumulative pore volumes 194.000000.
Beginning of advection time step 195, cumulative pore volumes 195.000000.
Beginning of advection time step 196, cumulative pore volumes 196.000000.
Beginning of advection time step 197, cumulative pore volumes 197.000000.
Beginning of advection time step 198, cumulative pore volumes 198.000000.
Beginning of advection time step 199, cumulative pore volumes 199.000000.
Beginning of advection time step 200, cumulative pore volumes 200.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06
------------------------------Surface composition------------------------------
Hfo
2.383e-03 Surface charge, eq
1.278e-02 sigma, C/m**2
4.915e-02 psi, V
-1.913e+00 -F*psi/RT
1.476e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g
Hfo_w
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302
Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889
Hfo_wO- 4.413e-03 0.063 4.414e-03 -2.355
Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765
Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085
Hfo_wSO4- 2.231e-04 0.003 2.232e-04 -3.651
Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909
Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985
Hfo_wOCa+ 9.507e-14 0.000 9.508e-14 -13.022
Hfo_wOMg+ 7.422e-14 0.000 7.422e-14 -13.129
Hfo_wH2AsO3 2.140e-33 0.000 2.141e-33 -32.669
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.346e-01 6.693e-01 6.693e-01 0.000
MgX2 1.648e-01 3.297e-01 3.297e-01 0.000
NaX 1.058e-03 1.058e-03 1.058e-03 0.000
HX 8.599e-06 8.599e-06 8.599e-06 0.000
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.646e-10 1.646e-10
C 7.117e-03 7.117e-03
Ca 1.841e-03 1.841e-03
Cl 1.337e-04 1.337e-04
Mg 1.426e-03 1.426e-03
Na 1.228e-04 1.228e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 9.624e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.053e-03
Total CO2 (mol/kg) = 7.117e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = 1.225e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110125e+02
Total O = 5.552494e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044
H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039
H2O 5.551e+01 9.998e-01 1.744 0.000 0.000
As(3) 1.679e-37
H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001
H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044
H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044
HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176
AsO3-3 0.000e+00 0.000e+00 -54.794 -55.190 -0.396
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044
As(5) 1.646e-10
HAsO4-2 8.400e-11 5.600e-11 -10.076 -10.252 -0.176
H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044
AsO4-3 3.469e-15 1.393e-15 -14.460 -14.856 -0.396
H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001
C(4) 7.117e-03
HCO3- 5.879e-03 5.330e-03 -2.231 -2.273 -0.043
CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001
CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044
MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044
CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001
CO3-2 4.111e-06 2.778e-06 -5.386 -5.556 -0.170
MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001
NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001
NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044
Ca 1.841e-03
Ca+2 1.721e-03 1.162e-03 -2.764 -2.935 -0.171
CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044
CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001
CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001
CaOH+ 2.371e-09 2.142e-09 -8.625 -8.669 -0.044
CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001
Mg 1.426e-03
Mg+2 1.335e-03 9.069e-04 -2.875 -3.042 -0.168
MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044
MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001
MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001
MgOH+ 4.049e-08 3.658e-08 -7.393 -7.437 -0.044
Na 1.228e-04
Na+ 1.224e-04 1.107e-04 -3.912 -3.956 -0.044
NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001
NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044
NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044
O(0) 5.112e-04
O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044
H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001
S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144
S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151
S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138
S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176
S3-2 0.000e+00 0.000e+00 -148.313 -148.471 -0.159
S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165
AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044
As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044
S(6) 2.351e-04
SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173
CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001
MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001
NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044
HSO4- 1.178e-09 1.065e-09 -8.929 -8.973 -0.044
CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -2.49 -6.85 -4.36 CaSO4
Aragonite -0.16 -8.49 -8.34 CaCO3
Arsenolite -72.18 -73.56 -1.38 As2O3
Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O
As2O5(cr) -37.99 -29.77 8.23 As2O5
As2S3(am) -476.50 -521.40 -44.90 As2S3
As_native -86.11 -98.64 -12.53 As
Brucite -5.79 11.05 16.84 Mg(OH)2
Ca3(AsO4)2:4w -19.61 -38.52 -18.91 Ca3(AsO4)2:4H2O
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4
Claudetite -72.22 -73.56 -1.34 As2O3
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.24 -44.39 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
H2S(g) -141.34 -142.34 -1.00 H2S
Halite -9.46 -7.87 1.58 NaCl
Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4
Hydromagnesite -14.58 -23.35 -8.76 Mg5(CO3)4(OH)2:4H2O
Magnesite -0.57 -8.60 -8.03 MgCO3
Mirabilite -10.71 -11.83 -1.11 Na2SO4:10H2O
Nahcolite -5.68 -6.23 -0.55 NaHCO3
Natron -12.16 -13.47 -1.31 Na2CO3:10H2O
Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O
O2(g) -0.70 -3.59 -2.89 O2
Orpiment -475.10 -521.40 -46.30 As2S3
Portlandite -11.64 11.16 22.80 Ca(OH)2
Realgar -186.74 -206.68 -19.94 AsS
Sulfur -105.93 -120.95 -15.03 S
Thenardite -11.65 -11.83 -0.18 Na2SO4
Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O
Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 6.
------------------------------------
-----------
End of run.
-----------
No memory leaks
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