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109 lines
4.7 KiB
Plaintext
109 lines
4.7 KiB
Plaintext
## Time-stamp: "Last modified 2024-04-12 10:59:59 delucia"
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## KNOBS
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## -logfile false
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## -iterations 10000
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## -convergence_tolerance 1E-12
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## -step_size 2
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## -pe_step_size 2
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SOLUTION 1 ## Porewater composition Opalinus Clay, WITHOUT radionuclides, AFTER EQUI_PHASES
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pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing
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density 1.01583 ## kg/dm³ = g/cm³
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temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C
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units mol/kgw
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## Mean composition
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pH 7.064
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Na 2.763e-01
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Cl 3.228e-01 charge
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S(6) 1.653e-02 as SO4
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Ca 2.173e-02
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Mg 1.740e-02
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K 1.902e-03
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Sr 4.520e-04
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Fe 1.435e-04
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U 2.247e-09
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SURFACE 1 Opalinus Clay, clay minerals
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## calculated with rho_b=2.2903 kg/dm³, poro=0.1662
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## 1 dm³ = 13.565641 kg_sed/kg_pw
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-equil 1 ## equilibrate with solution 1
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-sites_units density ## set unit for binding site density to sites/nm2
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-donnan 4.9e-10 ## calculated after Wigger & Van Loon (2018) for ionic strength after equilibration with minerales for pCO2=2.2 log10 bar
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# surface density SSA (m2/g) mass (g/kgw)
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Kln_aOH 1.155 11. 3798.4 ## Kaolinite 28 wt% (aluminol and silanol sites)
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Kln_siOH 1.155
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Ill_sOH 0.05 100. 4205.35 ## Illite 31 wt% (weak und strong binding sites)
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Ill_wOH 2.26 ## 2 % strong binding sites
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Mll_sOH 0.05 100. 813.94 ## Montmorillonite = smektite = 6 wt% (weak und strong binding sites)
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Mll_wOH 2.26 ## 2 % strong binding sites
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EXCHANGE 1 Exchanger, only illite+montmorillonite
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## Illite = 0.225 eq/kg_rock, Montmorillonit = 0.87 eq/kg_rock
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-equil 1 ## equilibrate with solution 1
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Z 0.9462 ## = Illite
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Y 0.70813 ## = Montmorillonite
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END
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SOLUTION 2 ## Porewater composition Opalinus Clay, WITHOUT radionuclides, AFTER EQUI_PHASES
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pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing
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density 1.01583 ## kg/dm³ = g/cm³
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temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C
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units mol/kgw
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## Mean composition
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pH 7.064
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Na 2.763e-01
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Cl 3.228e-01 charge
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S(6) 1.653e-02 as SO4
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Ca 2.173e-02
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Mg 1.740e-02
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K 1.902e-03
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Sr 4.520e-04
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Fe 1.435e-04
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U 2.247e-09
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SURFACE 2 Opalinus Clay, clay minerals
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-equil 2 ## equilibrate with solution 2
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-sites_units density ## set unit for binding site density to
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## sites/nm2
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-donnan 4.9e-10 ## calculated after Wigger & Van Loon (2018)
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## for ionic strength after equilibration
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## with minerales for pCO2=2.2 log10 bar
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## surface density SSA (m2/g) mass (g/kgw)
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Kln_aOH 1.155 11. 2798.4 ## Kaolinite 28 wt% (aluminol and silanol sites)
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Kln_siOH 1.155
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Ill_sOH 0.05 100. 1205.35 ## Illite 31 wt% (weak und strong binding sites)
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Ill_wOH 2.26 ## 2 % strong binding sites
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Mll_sOH 0.05 100. 113.94 ## Montmorillonite = smektite = 6 wt% (weak und strong binding sites)
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Mll_wOH 2.26 ## 2 % strong binding sites
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EXCHANGE 2 Exchanger, only illite+montmorillonite
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## Illite = 0.225 eq/kg_rock, Montmorillonit = 0.87 eq/kg_rock
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-equil 2 ## equilibrate with solution 1
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Z 0.5 ## = Illite
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Y 0.2 ## = Montmorillonite
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END
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SOLUTION 3
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pe -2.627 ## Eh = -227 mV, Value from Bossart & Thury (2008)-> PC borehole measurement 2003, Eh still decreasing
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density 1.01583 ## kg/dm³ = g/cm³
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temp 13 ## mean temperature Mont Terri, Bossart & Thury (2008), calculations performed for 25°C
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units mol/kgw
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## Mean composition
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pH 7.064
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Na 3.763e-01
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Cl 4.228e-01 charge
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S(6) 1.653e-02 as SO4
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Ca 2.173e-02
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Mg 1.740e-02
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K 1.902e-03
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Sr 4.520e-04
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Fe 1.435e-04
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U 1e-6
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C 1.991e-03
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END
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RUN_CELLS
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END
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