Molecular simulation of aqueous solutions at clay surfaces

Abstract

We report a molecular simulation study of aqueous solutions at montmorillonite claysurfaces. Unlike most previous studies, ours does not focus on the interlayer nanopores, butlooks at both kinds of external surfaces of clay particles: basal surfaces along theclay layers, and lateral surfaces through which interlayer and larger interparticlepores are linked. We present results on structural, dynamic and thermodynamicproperties and phenomena, including hydration complexes of ions, H bondingnetworks, modification of the water dynamics with respect to the bulk, and therole of water in the cation exchange between interlayer and interparticle pores.