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specmicp/data/momas_benchmark.yaml
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momas_benchmark.yaml
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# This is the database for the gdr MoMas reactive transport benchmark
# The database was manually extracted from the reference by F. Georget.
# (See the reference section)
#
# Note : Our definition of the equilibrium constant is the inverse of
# the one given in the reference.
{
"Metadata": {
"name": "Momas Benchmark database",
"version": "1.2",
"check_composition": false
},
"Elements":
[
{
"element": "H2O",
"component": "H2O"
},
{
"element": "E[-]",
"component": "E[-]"
},
{
"element": "X1",
"component": "X1"
},
{
"element": "X2",
"component": "X2"
},
{
"element": "X3",
"component": "X3"
},
{
"element": "X4",
"component": "X4"
},
{
"element": "X5",
"component": "X5"
}
],
"Basis": [
{
"label": "H2O",
"molar_mass": 18.015 # g/mol
},
{
"label": "E[-]",
"molar_mass": 0.00
},
{
"label": "X1",
"molar_mass": 1.0
},
{
"label": "X2",
"molar_mass": 1.0
},
{
"label": "X3",
"molar_mass": 1.0
},
{
"label": "X4",
"molar_mass": 1.0
},
{
"label": "X5",
"molar_mass": 1.0
}
],
"Aqueous": [
{
"label": "C1",
"composition": "-X2",
"log_k": 12
},
{
"label": "C2",
"composition": "X2, X3",
"log_k": 0.0
},
{
"label": "C3",
"composition": "-X2, X4",
"log_k": 0.0
},
{
"label": "C4",
"composition": "-4 X2, X3, 3 X4",
"log_k": 1
},
{
"label": "C5",
"composition": "4 X2, 3 X3, 1 X4",
"log_k": -35
},
{
"label": "C6",
"composition": "10 X2, 3 X3",
"log_k": -32
},
{
"label": "C7",
"composition": "-8 X2, 2 X4",
"log_k": 4
}
],
"Sorbed": [
{
"label": "CS1",
"composition": "3 X2, X3",
"nb_sites_occupied": 1,
"log_k": -6.0
},
{
"label": "CS2",
"composition": "-3 X2, X4",
"nb_sites_occupied": 2,
"log_k": 1.0
}
],
"Minerals": [
{
"label": "CP1",
"composition": "3 X2, X3",
"log_k": 9.0969,
"molar_volume": 1.0
},
{
"label": "CP2",
"composition": "X2, X5",
"log_k": -1.30,
"molar_volume": 1.0
},
{
"label": "Cc",
"composition": "-3 X2, X4",
"log_k": 1.0,
"molar_volume": 1.0,
"flag_kinetic": 1
}
],
"References" : [
{
"key": "Carrayrou2010",
"description": "Carrayrou, Jérôme, Kern, Michel, Knabner, Peter: Reactive transport benchmark of MoMaS, Computational Geosciences 14(3), Springer Netherlands, 385–392, 2010"
}
]
}
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