Sorption Energy Maps of Clay Mineral Surfaces

摘要: A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction sorption properties clay minerals that may be used in various chemical radioactive waste disposal methods. Molecular models metal incorporate empirical energy force fields, based on molecular orbital calculations spectroscopic data, account Coulombic, van der Waals attractive, short-range repulsive energies. The summation non-bonded terms at equally-spaced grid points surrounding a mineral substrate provides three dimensional potential grid. map can to determine optimal sites ions exposed surfaces mineral. By using this approach, we have evaluated crystallographic compositional control kaolinite illite. Estimates relative most stable are derived rigid ion approximation.