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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7298 1feff8c3-07ed-0310-ac33-dd36852eb9cd
1337 lines
62 KiB
Plaintext
1337 lines
62 KiB
Plaintext
Input file: ..\examples\ex9
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Output file: ex9.out
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Database file: ..\database\phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 9.--Kinetically controlled oxidation of ferrous
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iron. Decoupled valence states of iron.
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SOLUTION_MASTER_SPECIES
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Fe_di Fe_di+2 0.0 Fe_di 55.847
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Fe_tri Fe_tri+3 0.0 Fe_tri 55.847
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SOLUTION_SPECIES
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Fe_di+2 = Fe_di+2
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log_k 0.0
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Fe_tri+3 = Fe_tri+3
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log_k 0.0
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Fe_di+2 + H2O = Fe_diOH+ + H+
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log_k -9.5
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delta_h 13.20 kcal
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Fe_di+2 + Cl- = Fe_diCl+
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log_k 0.14
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Fe_di+2 + CO3-2 = Fe_diCO3
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log_k 4.38
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Fe_di+2 + HCO3- = Fe_diHCO3+
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log_k 2.0
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Fe_di+2 + SO4-2 = Fe_diSO4
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log_k 2.25
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delta_h 3.230 kcal
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Fe_di+2 + HSO4- = Fe_diHSO4+
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log_k 1.08
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Fe_di+2 + 2HS- = Fe_di(HS)2
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log_k 8.95
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Fe_di+2 + 3HS- = Fe_di(HS)3-
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log_k 10.987
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Fe_di+2 + HPO4-2 = Fe_diHPO4
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log_k 3.6
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Fe_di+2 + H2PO4- = Fe_diH2PO4+
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log_k 2.7
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Fe_di+2 + F- = Fe_diF+
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log_k 1.0
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Fe_tri+3 + H2O = Fe_triOH+2 + H+
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log_k -2.19
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delta_h 10.4 kcal
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Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
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log_k -5.67
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delta_h 17.1 kcal
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Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
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log_k -12.56
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delta_h 24.8 kcal
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Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
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log_k -21.6
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delta_h 31.9 kcal
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2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
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log_k -2.95
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delta_h 13.5 kcal
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3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
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log_k -6.3
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delta_h 14.3 kcal
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Fe_tri+3 + Cl- = Fe_triCl+2
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log_k 1.48
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delta_h 5.6 kcal
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Fe_tri+3 + 2 Cl- = Fe_triCl2+
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log_k 2.13
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Fe_tri+3 + 3 Cl- = Fe_triCl3
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log_k 1.13
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Fe_tri+3 + SO4-2 = Fe_triSO4+
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log_k 4.04
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delta_h 3.91 kcal
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Fe_tri+3 + HSO4- = Fe_triHSO4+2
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log_k 2.48
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Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
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log_k 5.38
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delta_h 4.60 kcal
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Fe_tri+3 + HPO4-2 = Fe_triHPO4+
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log_k 5.43
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delta_h 5.76 kcal
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Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
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log_k 5.43
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Fe_tri+3 + F- = Fe_triF+2
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log_k 6.2
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delta_h 2.7 kcal
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Fe_tri+3 + 2 F- = Fe_triF2+
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log_k 10.8
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delta_h 4.8 kcal
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Fe_tri+3 + 3 F- = Fe_triF3
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log_k 14.0
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delta_h 5.4 kcal
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PHASES
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Goethite
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Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
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log_k -1.0
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END
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-----
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TITLE
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-----
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Example 9.--Kinetically controlled oxidation of ferrous
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iron. Decoupled valence states of iron.
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------------------
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End of simulation.
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------------------
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------------------------------------
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Reading input data for simulation 2.
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------------------------------------
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SOLUTION 1
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pH 7.0
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pe 10.0 O2(g) -0.67
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Fe_di 0.1
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Na 10.
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Cl 10. charge
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EQUILIBRIUM_PHASES 1
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O2(g) -0.67
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RATES
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Fe_di_ox
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start
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10 Fe_di = TOT("Fe_di")
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20 if (Fe_di <= 0) then goto 200
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30 p_o2 = SR("O2(g)")
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40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
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200 SAVE moles
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end
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KINETICS 1
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Fe_di_ox
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formula Fe_di -1.0 Fe_tri 1.0
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steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5
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step_divide 1e-4
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INCREMENTAL_REACTIONS true
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SELECTED_OUTPUT
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file ex9.sel
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reset false
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USER_PUNCH
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headings Days Fe(2) Fe(3) pH si_goethite
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10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite")
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USER_GRAPH Example 9
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-headings _time_ Fe(2) Fe(3) pH
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-chart_title "Oxidation of Ferrous Iron"
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-axis_titles "Time, in days" "Micromole per kilogram water" "pH"
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-axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
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-start
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10 GRAPH_X TOTAL_TIME / 3600 / 24
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20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6
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30 GRAPH_SY -LA("H+")
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-end
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END
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1.
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Cl 1.020e-002 1.020e-002 Charge balance
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Fe_di 1.000e-004 1.000e-004
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Na 1.000e-002 1.000e-002
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----------------------------Description of solution----------------------------
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pH = 7.000
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pe = 13.629 Equilibrium with O2(g)
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Specific Conductance (uS/cm, 25 oC) = 1199
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Density (g/cm3) = 0.99747
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Volume (L) = 1.00315
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Activity of water = 1.000
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Ionic strength = 1.030e-002
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.313e-007
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Electrical balance (eq) = 3.500e-018
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 9
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Total H = 1.110124e+002
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Total O = 5.550676e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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OH- 1.126e-007 1.012e-007 -6.949 -6.995 -0.046 -4.03
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H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 0.00
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H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
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Cl 1.020e-002
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Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
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Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0)
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Fe_di 1.000e-004
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Fe_di+2 9.886e-005 6.507e-005 -4.005 -4.187 -0.182 (0)
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Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0)
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Fe_diOH+ 2.284e-007 2.057e-007 -6.641 -6.687 -0.045 (0)
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H(0) 0.000e+000
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H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
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Na 1.000e-002
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Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
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NaOH 9.106e-020 9.128e-020 -19.041 -19.040 0.001 (0)
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O(0) 5.465e-004
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O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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H2(g) -41.31 -44.41 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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Halite -5.65 -4.08 1.57 NaCl
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O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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-----------------------------------------
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Beginning of batch-reaction calculations.
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-----------------------------------------
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Reaction step 1.
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WARNING: Negative moles in solution for Fe_tri, -6.101497e-006. Recovering...
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WARNING: Negative moles in solution for Fe_tri, -1.392301e-006. Recovering...
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Using solution 1.
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Using pure phase assemblage 1.
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Using kinetics 1.
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Kinetics 1.
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Time step: 100 seconds (Incremented time: 100 seconds)
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Rate name Delta Moles Total Moles Reactant Coefficient
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Fe_di_ox -1.066e-006 1.000e+000 Fe_di -1
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Fe_tri 1
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-------------------------------Phase assemblage--------------------------------
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Moles in assemblage
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Phase SI log IAP log K(T, P) Initial Final Delta
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O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.665e-007
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Cl 1.020e-002 1.020e-002
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Fe_di 9.893e-005 9.893e-005
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Fe_tri 1.066e-006 1.066e-006
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Na 1.000e-002 1.000e-002
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----------------------------Description of solution----------------------------
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pH = 6.044 Charge balance
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pe = 14.585 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 1199
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Density (g/cm3) = 0.99747
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Volume (L) = 1.00315
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Activity of water = 1.000
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Ionic strength = 1.030e-002
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 1.297e-006
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -5.102e-017
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 248
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Total H = 1.110124e+002
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Total O = 5.550676e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 9.895e-007 9.029e-007 -6.005 -6.044 -0.040 0.00
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OH- 1.247e-008 1.121e-008 -7.904 -7.951 -0.046 -4.03
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H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
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Cl 1.020e-002
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Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
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Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0)
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Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0)
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Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0)
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Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0)
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Fe_di 9.893e-005
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Fe_di+2 9.800e-005 6.450e-005 -4.009 -4.190 -0.182 (0)
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Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0)
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Fe_diOH+ 2.507e-008 2.259e-008 -7.601 -7.646 -0.045 (0)
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Fe_tri 1.066e-006
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Fe_tri(OH)2+ 9.416e-007 8.481e-007 -6.026 -6.072 -0.045 (0)
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Fe_tri(OH)3 1.207e-007 1.210e-007 -6.918 -6.917 0.001 (0)
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Fe_triOH+2 3.514e-009 2.313e-009 -8.454 -8.636 -0.182 (0)
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Fe_tri(OH)4- 1.356e-010 1.221e-010 -9.868 -9.913 -0.045 (0)
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Fe_tri+3 8.292e-013 3.236e-013 -12.081 -12.490 -0.409 (0)
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Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0)
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Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0)
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Fe_tri2(OH)2+4 7.673e-016 1.440e-016 -15.115 -15.842 -0.727 (0)
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Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0)
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Fe_tri3(OH)4+5 3.484e-019 2.552e-020 -18.458 -19.593 -1.135 (0)
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H(0) 0.000e+000
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H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
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Na 1.000e-002
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Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
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NaOH 1.009e-020 1.011e-020 -19.996 -19.995 0.001 (0)
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O(0) 5.465e-004
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O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log K(298 K, 1 atm)
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Goethite 6.64 5.64 -1.00 Fe_triOOH
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H2(g) -41.31 -44.41 -3.10 H2
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H2O(g) -1.50 -0.00 1.50 H2O
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Halite -5.65 -4.08 1.57 NaCl
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O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
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Reaction step 2.
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Using solution 1.
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Using pure phase assemblage 1.
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Using kinetics 1.
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Kinetics 1.
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Time step: 400 seconds (Incremented time: 500 seconds)
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Rate name Delta Moles Total Moles Reactant Coefficient
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Fe_di_ox -7.416e-007 1.000e+000 Fe_di -1
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Fe_tri 1
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-------------------------------Phase assemblage--------------------------------
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Moles in assemblage
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Phase SI log IAP log K(T, P) Initial Final Delta
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O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.854e-007
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Cl 1.020e-002 1.020e-002
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Fe_di 9.819e-005 9.819e-005
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Fe_tri 1.808e-006 1.808e-006
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Na 1.000e-002 1.000e-002
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----------------------------Description of solution----------------------------
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pH = 5.807 Charge balance
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pe = 14.823 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 1199
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Density (g/cm3) = 0.99747
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Volume (L) = 1.00315
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Activity of water = 1.000
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Ionic strength = 1.030e-002
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Mass of water (kg) = 1.000e+000
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Total alkalinity (eq/kg) = 2.039e-006
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Total carbon (mol/kg) = 0.000e+000
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Total CO2 (mol/kg) = 0.000e+000
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Temperature (deg C) = 25.00
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Electrical balance (eq) = -4.712e-017
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 40
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Total H = 1.110124e+002
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Total O = 5.550676e+001
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm3/mol
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H+ 1.711e-006 1.561e-006 -5.767 -5.807 -0.040 0.00
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OH- 7.211e-009 6.481e-009 -8.142 -8.188 -0.046 -4.03
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H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
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Cl 1.020e-002
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Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
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Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0)
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Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0)
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Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0)
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Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0)
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Fe_di 9.819e-005
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Fe_di+2 9.728e-005 6.403e-005 -4.012 -4.194 -0.182 (0)
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Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0)
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Fe_diOH+ 1.439e-008 1.296e-008 -7.842 -7.887 -0.045 (0)
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Fe_tri 1.808e-006
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Fe_tri(OH)2+ 1.673e-006 1.507e-006 -5.777 -5.822 -0.045 (0)
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Fe_tri(OH)3 1.240e-007 1.243e-007 -6.907 -6.906 0.001 (0)
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Fe_triOH+2 1.080e-008 7.106e-009 -7.967 -8.148 -0.182 (0)
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Fe_tri(OH)4- 8.057e-011 7.257e-011 -10.094 -10.139 -0.045 (0)
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Fe_tri+3 4.405e-012 1.719e-012 -11.356 -11.765 -0.409 (0)
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Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0)
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Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0)
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|
Fe_tri2(OH)2+4 7.241e-015 1.359e-015 -14.140 -14.867 -0.727 (0)
|
|
Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0)
|
|
Fe_tri3(OH)4+5 5.841e-018 4.278e-019 -17.234 -18.369 -1.135 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 5.833e-021 5.847e-021 -20.234 -20.233 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.65 5.65 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 3100 seconds (Incremented time: 3600 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -1.626e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.065e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 9.657e-005 9.657e-005
|
|
Fe_tri 3.433e-006 3.433e-006
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.522 Charge balance
|
|
pe = 15.108 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1200
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.029e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 3.665e-006
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -4.429e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 95
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 3.298e-006 3.009e-006 -5.482 -5.522 -0.040 0.00
|
|
OH- 3.741e-009 3.362e-009 -8.427 -8.473 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0)
|
|
Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0)
|
|
Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0)
|
|
Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0)
|
|
Fe_di 9.657e-005
|
|
Fe_di+2 9.567e-005 6.298e-005 -4.019 -4.201 -0.182 (0)
|
|
Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0)
|
|
Fe_diOH+ 7.345e-009 6.616e-009 -8.134 -8.179 -0.045 (0)
|
|
Fe_tri 3.433e-006
|
|
Fe_tri(OH)2+ 3.267e-006 2.943e-006 -5.486 -5.531 -0.045 (0)
|
|
Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 (0)
|
|
Fe_triOH+2 4.064e-008 2.675e-008 -7.391 -7.573 -0.182 (0)
|
|
Fe_tri(OH)4- 4.236e-011 3.815e-011 -10.373 -10.418 -0.045 (0)
|
|
Fe_tri+3 3.196e-011 1.247e-011 -10.495 -10.904 -0.409 (0)
|
|
Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0)
|
|
Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0)
|
|
Fe_tri2(OH)2+4 1.026e-013 1.926e-014 -12.989 -13.715 -0.727 (0)
|
|
Fe_tri3(OH)4+5 1.616e-016 1.184e-017 -15.791 -16.927 -1.135 (0)
|
|
Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 3.026e-021 3.034e-021 -20.519 -20.518 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 10800 seconds (Incremented time: 14400 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -1.967e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.919e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 9.460e-005 9.460e-005
|
|
Fe_tri 5.400e-006 5.400e-006
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.324 Charge balance
|
|
pe = 15.306 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1201
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.029e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 5.632e-006
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -4.114e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 5.200e-006 4.745e-006 -5.284 -5.324 -0.040 0.00
|
|
OH- 2.373e-009 2.132e-009 -8.625 -8.671 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0)
|
|
Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0)
|
|
Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0)
|
|
Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0)
|
|
Fe_di 9.460e-005
|
|
Fe_di+2 9.373e-005 6.170e-005 -4.028 -4.210 -0.182 (0)
|
|
Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0)
|
|
Fe_diOH+ 4.563e-009 4.110e-009 -8.341 -8.386 -0.045 (0)
|
|
Fe_tri 5.400e-006
|
|
Fe_tri(OH)2+ 5.172e-006 4.659e-006 -5.286 -5.332 -0.045 (0)
|
|
Fe_tri(OH)3 1.262e-007 1.265e-007 -6.899 -6.898 0.001 (0)
|
|
Fe_triOH+2 1.015e-007 6.678e-008 -6.994 -7.175 -0.182 (0)
|
|
Fe_tri+3 1.258e-010 4.910e-011 -9.900 -10.309 -0.409 (0)
|
|
Fe_tri(OH)4- 2.697e-011 2.430e-011 -10.569 -10.614 -0.045 (0)
|
|
Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0)
|
|
Fe_tri2(OH)2+4 6.394e-013 1.200e-013 -12.194 -12.921 -0.726 (0)
|
|
Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0)
|
|
Fe_tri3(OH)4+5 1.595e-015 1.169e-016 -14.797 -15.932 -1.135 (0)
|
|
Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 1.919e-021 1.924e-021 -20.717 -20.716 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 21600 seconds (Incremented time: 36000 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -1.889e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.723e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 9.271e-005 9.271e-005
|
|
Fe_tri 7.289e-006 7.289e-006
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.194 Charge balance
|
|
pe = 15.435 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1201
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.029e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 7.520e-006
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -4.136e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 7.004e-006 6.391e-006 -5.155 -5.194 -0.040 0.00
|
|
OH- 1.762e-009 1.583e-009 -8.754 -8.800 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0)
|
|
Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0)
|
|
Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0)
|
|
Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0)
|
|
Fe_di 9.271e-005
|
|
Fe_di+2 9.186e-005 6.047e-005 -4.037 -4.218 -0.182 (0)
|
|
Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0)
|
|
Fe_diOH+ 3.321e-009 2.991e-009 -8.479 -8.524 -0.045 (0)
|
|
Fe_tri 7.289e-006
|
|
Fe_tri(OH)2+ 6.978e-006 6.285e-006 -5.156 -5.202 -0.045 (0)
|
|
Fe_triOH+2 1.843e-007 1.213e-007 -6.734 -6.916 -0.182 (0)
|
|
Fe_tri(OH)3 1.264e-007 1.267e-007 -6.898 -6.897 0.001 (0)
|
|
Fe_tri+3 3.078e-010 1.201e-010 -9.512 -9.920 -0.409 (0)
|
|
Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0)
|
|
Fe_tri(OH)4- 2.006e-011 1.807e-011 -10.698 -10.743 -0.045 (0)
|
|
Fe_tri2(OH)2+4 2.111e-012 3.963e-013 -11.676 -12.402 -0.726 (0)
|
|
Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0)
|
|
Fe_tri3(OH)4+5 7.101e-015 5.204e-016 -14.149 -15.284 -1.135 (0)
|
|
Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 1.425e-021 1.428e-021 -20.846 -20.845 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 50400 seconds (Incremented time: 86400 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -2.424e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.060e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 9.029e-005 9.029e-005
|
|
Fe_tri 9.712e-006 9.712e-006
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.072 Charge balance
|
|
pe = 15.557 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1202
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.029e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 9.944e-006
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -2.944e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 9.285e-006 8.472e-006 -5.032 -5.072 -0.040 0.00
|
|
OH- 1.329e-009 1.194e-009 -8.877 -8.923 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0)
|
|
Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0)
|
|
Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0)
|
|
Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0)
|
|
Fe_di 9.029e-005
|
|
Fe_di+2 8.946e-005 5.889e-005 -4.048 -4.230 -0.182 (0)
|
|
Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0)
|
|
Fe_diOH+ 2.439e-009 2.197e-009 -8.613 -8.658 -0.045 (0)
|
|
Fe_tri 9.712e-006
|
|
Fe_tri(OH)2+ 9.261e-006 8.342e-006 -5.033 -5.079 -0.045 (0)
|
|
Fe_triOH+2 3.243e-007 2.135e-007 -6.489 -6.671 -0.182 (0)
|
|
Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 (0)
|
|
Fe_tri+3 7.180e-010 2.803e-010 -9.144 -9.552 -0.409 (0)
|
|
Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0)
|
|
Fe_tri(OH)4- 1.515e-011 1.364e-011 -10.820 -10.865 -0.045 (0)
|
|
Fe_tri2(OH)2+4 6.533e-012 1.227e-012 -11.185 -11.911 -0.726 (0)
|
|
Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0)
|
|
Fe_tri3(OH)4+5 2.917e-014 2.138e-015 -13.535 -14.670 -1.135 (0)
|
|
Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 1.075e-021 1.077e-021 -20.969 -20.968 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 86400 seconds (Incremented time: 172800 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -2.479e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.200e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 8.781e-005 8.781e-005
|
|
Fe_tri 1.219e-005 1.219e-005
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 4.976 Charge balance
|
|
pe = 15.653 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1203
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.029e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.242e-005
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -2.882e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.158e-005 1.057e-005 -4.936 -4.976 -0.040 0.00
|
|
OH- 1.065e-009 9.574e-010 -8.973 -9.019 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0)
|
|
Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0)
|
|
Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0)
|
|
Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0)
|
|
Fe_di 8.781e-005
|
|
Fe_di+2 8.700e-005 5.727e-005 -4.060 -4.242 -0.182 (0)
|
|
Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0)
|
|
Fe_diOH+ 1.902e-009 1.713e-009 -8.721 -8.766 -0.045 (0)
|
|
Fe_tri 1.219e-005
|
|
Fe_tri(OH)2+ 1.156e-005 1.041e-005 -4.937 -4.982 -0.045 (0)
|
|
Fe_triOH+2 5.049e-007 3.324e-007 -6.297 -6.478 -0.182 (0)
|
|
Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 (0)
|
|
Fe_tri+3 1.394e-009 5.442e-010 -8.856 -9.264 -0.409 (0)
|
|
Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0)
|
|
Fe_tri2(OH)2+4 1.583e-011 2.974e-012 -10.800 -11.527 -0.726 (0)
|
|
Fe_tri(OH)4- 1.215e-011 1.095e-011 -10.915 -10.961 -0.045 (0)
|
|
Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0)
|
|
Fe_tri3(OH)4+5 8.822e-014 6.469e-015 -13.054 -14.189 -1.135 (0)
|
|
Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 8.618e-022 8.638e-022 -21.065 -21.064 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 172800 seconds (Incremented time: 345600 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -3.110e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.777e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 8.470e-005 8.470e-005
|
|
Fe_tri 1.530e-005 1.530e-005
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 4.881 Charge balance
|
|
pe = 15.748 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1204
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.028e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.553e-005
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -2.377e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.441e-005 1.315e-005 -4.841 -4.881 -0.040 0.00
|
|
OH- 8.561e-010 7.695e-010 -9.067 -9.114 -0.046 -4.03
|
|
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0)
|
|
Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0)
|
|
Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0)
|
|
Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0)
|
|
Fe_di 8.470e-005
|
|
Fe_di+2 8.392e-005 5.525e-005 -4.076 -4.258 -0.182 (0)
|
|
Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0)
|
|
Fe_diOH+ 1.475e-009 1.328e-009 -8.831 -8.877 -0.045 (0)
|
|
Fe_tri 1.530e-005
|
|
Fe_tri(OH)2+ 1.439e-005 1.296e-005 -4.842 -4.887 -0.045 (0)
|
|
Fe_triOH+2 7.821e-007 5.149e-007 -6.107 -6.288 -0.182 (0)
|
|
Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 (0)
|
|
Fe_tri+3 2.687e-009 1.049e-009 -8.571 -8.979 -0.408 (0)
|
|
Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0)
|
|
Fe_tri2(OH)2+4 3.799e-011 7.136e-012 -10.420 -11.147 -0.726 (0)
|
|
Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0)
|
|
Fe_tri(OH)4- 9.771e-012 8.802e-012 -11.010 -11.055 -0.045 (0)
|
|
Fe_tri3(OH)4+5 2.635e-013 1.933e-014 -12.579 -13.714 -1.135 (0)
|
|
Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 6.926e-022 6.942e-022 -21.160 -21.158 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 172800 seconds (Incremented time: 518400 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -2.172e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.431e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 8.253e-005 8.253e-005
|
|
Fe_tri 1.747e-005 1.747e-005
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 4.826 Charge balance
|
|
pe = 15.803 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1204
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.028e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.771e-005
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -3.593e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.635e-005 1.492e-005 -4.786 -4.826 -0.040 0.00
|
|
OH- 7.543e-010 6.780e-010 -9.122 -9.169 -0.046 -4.03
|
|
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0)
|
|
Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0)
|
|
Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0)
|
|
Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0)
|
|
Fe_di 8.253e-005
|
|
Fe_di+2 8.177e-005 5.383e-005 -4.087 -4.269 -0.182 (0)
|
|
Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0)
|
|
Fe_diOH+ 1.266e-009 1.140e-009 -8.898 -8.943 -0.045 (0)
|
|
Fe_tri 1.747e-005
|
|
Fe_tri(OH)2+ 1.633e-005 1.471e-005 -4.787 -4.832 -0.045 (0)
|
|
Fe_triOH+2 1.008e-006 6.633e-007 -5.997 -6.178 -0.182 (0)
|
|
Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0)
|
|
Fe_tri+3 3.928e-009 1.534e-009 -8.406 -8.814 -0.408 (0)
|
|
Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0)
|
|
Fe_tri2(OH)2+4 6.303e-011 1.184e-011 -10.200 -10.927 -0.726 (0)
|
|
Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0)
|
|
Fe_tri(OH)4- 8.612e-012 7.758e-012 -11.065 -11.110 -0.045 (0)
|
|
Fe_tri3(OH)4+5 4.963e-013 3.641e-014 -12.304 -13.439 -1.135 (0)
|
|
Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 6.103e-022 6.117e-022 -21.214 -21.213 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 172800 seconds (Incremented time: 691200 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -1.723e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.308e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 8.080e-005 8.080e-005
|
|
Fe_tri 1.920e-005 1.920e-005
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 4.787 Charge balance
|
|
pe = 15.842 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1205
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.028e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 1.943e-005
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -4.265e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.788e-005 1.631e-005 -4.748 -4.787 -0.040 0.00
|
|
OH- 6.901e-010 6.203e-010 -9.161 -9.207 -0.046 -4.03
|
|
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0)
|
|
Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0)
|
|
Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0)
|
|
Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0)
|
|
Fe_di 8.080e-005
|
|
Fe_di+2 8.006e-005 5.271e-005 -4.097 -4.278 -0.182 (0)
|
|
Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0)
|
|
Fe_diOH+ 1.134e-009 1.021e-009 -8.945 -8.991 -0.045 (0)
|
|
Fe_tri 1.920e-005
|
|
Fe_tri(OH)2+ 1.786e-005 1.609e-005 -4.748 -4.794 -0.045 (0)
|
|
Fe_triOH+2 1.204e-006 7.928e-007 -5.919 -6.101 -0.182 (0)
|
|
Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0)
|
|
Fe_tri+3 5.132e-009 2.004e-009 -8.290 -8.698 -0.408 (0)
|
|
Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0)
|
|
Fe_tri2(OH)2+4 9.004e-011 1.692e-011 -10.046 -10.772 -0.726 (0)
|
|
Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0)
|
|
Fe_tri(OH)4- 7.880e-012 7.098e-012 -11.103 -11.149 -0.045 (0)
|
|
Fe_tri3(OH)4+5 7.750e-013 5.687e-014 -12.111 -13.245 -1.134 (0)
|
|
Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 5.583e-022 5.596e-022 -21.253 -21.252 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using pure phase assemblage 1.
|
|
Using kinetics 1.
|
|
|
|
Kinetics 1.
|
|
|
|
Time step: 172800 seconds (Incremented time: 864000 seconds)
|
|
|
|
Rate name Delta Moles Total Moles Reactant Coefficient
|
|
|
|
Fe_di_ox -1.451e-006 1.000e+000 Fe_di -1
|
|
Fe_tri 1
|
|
|
|
-------------------------------Phase assemblage--------------------------------
|
|
|
|
Moles in assemblage
|
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
|
|
|
O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.627e-007
|
|
|
|
-----------------------------Solution composition------------------------------
|
|
|
|
Elements Molality Moles
|
|
|
|
Cl 1.020e-002 1.020e-002
|
|
Fe_di 7.935e-005 7.935e-005
|
|
Fe_tri 2.065e-005 2.065e-005
|
|
Na 1.000e-002 1.000e-002
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 4.758 Charge balance
|
|
pe = 15.872 Adjusted to redox equilibrium
|
|
Specific Conductance (uS/cm, 25 oC) = 1205
|
|
Density (g/cm3) = 0.99747
|
|
Volume (L) = 1.00315
|
|
Activity of water = 1.000
|
|
Ionic strength = 1.028e-002
|
|
Mass of water (kg) = 1.000e+000
|
|
Total alkalinity (eq/kg) = 2.088e-005
|
|
Total carbon (mol/kg) = 0.000e+000
|
|
Total CO2 (mol/kg) = 0.000e+000
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -4.574e-017
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110124e+002
|
|
Total O = 5.550677e+001
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H+ 1.915e-005 1.747e-005 -4.718 -4.758 -0.040 0.00
|
|
OH- 6.443e-010 5.791e-010 -9.191 -9.237 -0.046 -4.03
|
|
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07
|
|
Cl 1.020e-002
|
|
Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14
|
|
Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0)
|
|
Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0)
|
|
Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0)
|
|
Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0)
|
|
Fe_di 7.935e-005
|
|
Fe_di+2 7.862e-005 5.177e-005 -4.104 -4.286 -0.182 (0)
|
|
Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0)
|
|
Fe_diOH+ 1.040e-009 9.366e-010 -8.983 -9.028 -0.045 (0)
|
|
Fe_tri 2.065e-005
|
|
Fe_tri(OH)2+ 1.913e-005 1.723e-005 -4.718 -4.764 -0.045 (0)
|
|
Fe_triOH+2 1.382e-006 9.096e-007 -5.860 -6.041 -0.182 (0)
|
|
Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0)
|
|
Fe_tri+3 6.306e-009 2.462e-009 -8.200 -8.609 -0.408 (0)
|
|
Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0)
|
|
Fe_tri2(OH)2+4 1.185e-010 2.227e-011 -9.926 -10.652 -0.726 (0)
|
|
Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0)
|
|
Fe_tri(OH)4- 7.358e-012 6.628e-012 -11.133 -11.179 -0.045 (0)
|
|
Fe_tri3(OH)4+5 1.093e-012 8.019e-014 -11.961 -13.096 -1.134 (0)
|
|
Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0)
|
|
H(0) 0.000e+000
|
|
H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61
|
|
Na 1.000e-002
|
|
Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31
|
|
NaOH 5.213e-022 5.225e-022 -21.283 -21.282 0.001 (0)
|
|
O(0) 5.465e-004
|
|
O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
Goethite 6.66 5.66 -1.00 Fe_triOOH
|
|
H2(g) -41.31 -44.41 -3.10 H2
|
|
H2O(g) -1.50 -0.00 1.50 H2O
|
|
Halite -5.65 -4.08 1.57 NaCl
|
|
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000.
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
------------------------------------
|
|
Reading input data for simulation 3.
|
|
------------------------------------
|
|
|
|
------------------------------
|
|
End of Run after 0.74 Seconds.
|
|
------------------------------
|
|
|