A 3D-RISM study of water and potassium ion adsorption in Montmorillonite nanoclay

Abstract

Abstract In this study, we investigated the intercalation of water and K+ to interlayer of Montmorillonite (MMT) nanoclay by using the statistical mechanics theory of molecular liquids or three-dimensional reference interaction site model (3D-RISM). The results from 3D-RISM show that the distribution of water and K+ bound to the MMT’s surfaces with different sites. Moreover, the results from 3D-RISM show the amount of water corresponds to the d-basal spacing of the clay, which are in good agreements with other simulation methods as well as experimental.