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
Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk
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
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
Description
Related Projects
- Computational study of zeolites as catalysts for the chemical conversion of lignin-derived compounds (07/04/2014 - 30/03/2018)