Computational Investigation Into the Adsorption of Pollutants Onto Mineral Surfaces: Arsenate and Dolomite

Abstract

ABSTRACTComputational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.