Mercury Exchange in Zeolites Na-A and Na-Y Studied by Classical Molecular Dynamics Simulations and Ion Exchange Experiments - data

The dataset is relevant to the investigation of the adsorption of Hg2+ in zeolites Na-A and Na-Y using molecular dynamics simulations. The data contains the details concerning the substitution of Na+ for Hg2+ at extra-framework positions, at different temperatures and under de-hydrated and hydrated conditions (120 water molecules per unit cell). It is also provided the mean-squared displacement (MSD) for the diffusion of water through the pore system of the zeolites, the hydration number of the extra-framework ions, and the contact correlation function between water and the ions, which is used to calculated the residence time of water within the coordination shell of the Na+ and Hg2+ ions.Research results based upon these data are published at https://doi.org/10.1016/j.micromeso.2021.110903