# 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" } ] }