// this is the database for the MoMas benchmark { "Metadata": { "version": "0.1", "last-modification": "02/11/2015" }, "Basis": [ { "label": "H2O", "molar_mass": 18.015 // g/mol }, { "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 }, { "label": "CS2", "composition": "-3 X2, X4", "nb_sites_occupied": 2, "log_k": 1 } ], "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" } ] }