Structure of Mineral Surface/Water/Organic compound interfaces on the Earth Surface Environment

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We revealed using density functional theory that MgSO4 incorporation in a calcite (CaCO3) surface renders the surface more water wet. This is a mechanism of enhanced oil recovery using MgSO4-dissolved artificial sea water. We have used density functional theory to predict the ion exchange energies for divalent cations Ni2+, Sr2+, Cd2+, and Pb2+ into a calcite surface in equilibrium with water. Calcite can be a sink for toxic divalent cations, Ni2+, Cd2+, Pb2+, whereas Sr2+ substitutes endothermically. Ni2+ substitution is favored at the mineral–fluid interface compared with bulk substitution, which agrees with experimental data.