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

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posted on 2024-10-30, 07:32 authored by C Hernandez-Tamargo, B Kwakye-Awuah, AJ O’Malley, NH de Leeuw

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


Funding

Computational study of zeolites as catalysts for the chemical conversion of lignin-derived compounds (2014-04-07 - 2018-03-30). Funder: Engineering and Physical Sciences Research Council

History

Language(s) in dataset

  • English-Great Britain (EN-GB)

Data-collection start date

2018-09-01

Data-collection end date

2020-04-30

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    School of Chemistry

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