Adsorption and diffusion of cesium in pyrophyllite pore: a molecular dynamics study

Abstract

In the article, molecular dynamics simulations are carried out to investigate the adsorption and diffusion behaviors of Cs+ in pyrophyllite nanopore. The results of radial distribution function and coordination number indicate that the first hydration shell radius of Cs+ and hydration number are 3.05 A and 8.0~8.5, respectively. Atomic density profiles demonstrate that Cs+ adsorbed on the pyrophyllite basal in the form of outer-sphere surface complex. And the concentration and temperature have little impact on the hydrated structure and adsorption percent of Cs+. Increasing temperature will promote the thermal motion of Cs+, which leads to diffusion coefficient increased dramatically.