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specmicp/data/feoh_sorption.yaml
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feoh_sorption.yaml
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---
Metadata:
name: "FeOH"
version: "0.1"
# From Surface complexation modeling
# Hydrous Ferric Oxide
# Elements
# ========
Elements:
- element: "O"
component: "H2O"
- element: "E"
component: "E[-]"
- element: "H"
component: "H[+]"
- element: "Pb"
component: "Pb[2+]"
- element: "Hg"
component: "Hg[2+]"
- element: "S"
component: "SO4[2-]"
- element: "Cl"
component: "Cl[-]"
- element: "Na"
component: "Na[+]"
# Components
# ==========
Basis:
- label: "H2O"
molar_mass: 18.015 # g/mol
- label: "E[-]"
molar_mass: 0.00
- label: "H[+]"
molar_mass: 1.008
activity:
a: 3.0460
b: 0.24
- label: "Pb[2+]"
molar_mass: 207.2
activity:
a: 3.0460
b: 0.24
- label: "Hg[2+]"
molar_mass: 200.59
activity:
a: 3.0460
b: 0.24
- label: "SO4[2-]"
molar_mass: 96.063
activity:
a: 3.0460
b: 0.24
- label: "Cl[-]"
molar_mass: 35.453
activity:
a: 3.0460
b: 0.24
- label: "Na[+]"
molar_mass: 22.99
activity:
a: 3.0460
b: 0.24
# Aqueous
# =======
Aqueous:
- label: "HO[-]"
composition: "H2O, -H[+]"
log_k: 14.00
activity:
a: 3.0460
b: 0.24
- label: "PbOH[+]"
composition: "Pb[2+], HO[-]"
log_k: -6.3
activity:
a: 3.0460
b: 0.24
- label: "Pb(OH)2"
composition: "Pb[2+], 2 HO[-]"
log_k: -10.9
activity:
a: 0
b: 0.24
- label: "Pb(OH)3[-]"
composition: "Pb[2+], 3 HO[-]"
log_k: -13.9
activity:
a: 3.0460
b: 0.24
- label: "HgOH[+]"
composition: "Hg[2+], HO[-]"
log_k: -10.6
activity:
a: 3.0460
b: 0.24
- label: "Hg(OH)2"
composition: "Hg[2+], 2 HO[-]"
log_k: -21.8
activity:
a: 0.0
b: 0.24
- label: "HgCl[+]"
composition: "Hg[2+], Cl[-]"
log_k: -7.2
activity:
a: 3.0460
b: 0.24
- label: "HgCl2"
composition: "Hg[2+], 2 Cl[-]"
log_k: -14.0
activity:
a: 0.0
b: 0.10
- label: "HgCl3[-]"
composition: "Hg[2+], 3 Cl[-]"
log_k: -15.1
activity:
a: 3.0460
b: 0.24
- label: "HgCl4[2-]"
composition: "Hg[2+], 4 Cl[-]"
log_k: -15.4
activity:
a: 3.0460
b: 0.24
- label: "HSO4[-]"
composition: "SO4[2-], H[+]"
log_k: -1.99
activity:
a: 3.0460
b: 0.24
SurfaceSites:
- label: ">Fe^sOH"
- label: ">Fe^wOH"
Sorbed:
- label: ">Fe^sOH2[+]"
composition: "H[+], >Fe^sOH"
log_k: -7.29
- label: ">Fe^sO[-]"
composition: "-H[+], >Fe^sOH"
log_k: 8.93
- label: ">Fe^wOH2[+]"
composition: "H[+], >Fe^wOH"
log_k: -7.29
- label: ">Fe^wO[-]"
composition: "-H[+], >Fe^wOH"
log_k: 8.93
- label: ">Fe^sOPb[+]"
composition: "Pb[2+], -H[+], >Fe^sOH"
log_k: -4.65
- label: ">Fe^wOPb[+]"
composition: "Pb[2+], -H[+], >Fe^wOH"
log_k: -0.3
- label: ">Fe^sOHg[+]"
composition: "Hg[2+], -H[+], >Fe^sOH"
log_k: -7.76
- label: ">Fe^wOHg[+]"
composition: "Hg[2+], -H[+], >Fe^wOH"
log_k: -6.45
- label: ">Fe^wSO4[-]"
composition: "SO4[2-], H[+], -H2O, >Fe^wOH"
log_k: -7.78
- label: ">Fe^wOHSO4[2-]"
composition: "SO4[2-], >Fe^wOH"
log_k: -0.79
Minerals:
{}
Gas:
{}
# Compounds
# ==========
Compounds :
- label: "NaCl"
composition: "Na[+], Cl[-]"
- label: "NaOH"
composition: "Na[+], HO[-]"
- label: "HCl"
composition: "H[+], Cl[-]"
- label: "Na2SO4"
composition: "2 Na[+], SO4[2-]"
- label: "PbSO4"
composition: "Pb[2+], SO4[2-]"
- label: "HgSO4"
composition: "Hg[2+], SO4[2-]"
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