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

Citation
Hernandez-Tamargo C, Kwakye-Awuah B, O’Malley AJ, et al.  (2021). Mercury Exchange in Zeolites Na-A and Na-Y Studied by Classical Molecular Dynamics Simulations and Ion Exchange Experiments - data. Cardiff University. https://doi.org/10.17035/d.2021.0126616554

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Coverage start date: 01/09/2018

Coverage end date: 30/04/2020

Data format: txt, xls

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2021.0126616554

DOI URL: http://doi.org/10.17035/d.2021.0126616554

Description

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