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140 lines
3.6 KiB
Plaintext
140 lines
3.6 KiB
Plaintext
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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#
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# Fe+2 species
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#
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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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#
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#... and also other Fe+2 species
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#
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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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#
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# Fe+3 species
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#
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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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#
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#... and also other Fe+3 species
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#
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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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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+"), \
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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_di")*1e6, TOT("Fe_tri")*1e6
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30 GRAPH_SY -LA("H+")
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-end
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END
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