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

Dyfyniad
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

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2021

Dyddiad dechrau creu'r data: 01.09.2018

Dyddiad gorffen creu'r data: 30.04.2020

Fformat y data: txt, xls

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

DOI : 10.17035/d.2021.0126616554

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

Disgrifiad

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