Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY"
This dataset relates to 2 ns molecular dynamics simulations of water in zeolite HY at loadings of 5–33 wt%, in systems with Si/Al ratios ranging from 5 to fully siliceous. Included are the input and output files of the simulations, carried out using DLPLOY 4, needed to reproduce all data and analysis in the publication "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY".
Cite this dataset as:
Porter, A.,
O'Malley, A.,
2021.
Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01015.
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Data
05wtpc.zip
application/zip (5GB)
Creative Commons: Attribution 4.0
Data relating to a water loading of 5 wt%
10wtpc.zip
application/zip (5GB)
Creative Commons: Attribution 4.0
Data relating to a water loading of 10 wt%
18wtpc.zip
application/zip (6GB)
Creative Commons: Attribution 4.0
Data relating to a water loading of 18 wt%
33wtpc.zip
application/zip (8GB)
Creative Commons: Attribution 4.0
Data relating to a water loading of 33 wt%
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
Molecular dynamics simulations were carried out using the DLPOLY 4 code to generate atomic positions of water over a 2 ns simulation. Further methodological details may be found in the Computational Methods section of the associated manuscript.
Technical details and requirements:
DLPOLY 4 code was used to generate the data (https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx). Inputs needed to do so are included.
Methodology link:
Porter, A. J., and O' Malley, A. J., 2021. A Classical Molecular Dynamics Study on the Effect of Si/Al Ratio and Silanol Nest Defects on Water Diffusion in Zeolite HY. Journal of Physical Chemistry C, 125(21), 11567-11579. Available from: https://researchportal.bath.ac.uk/en/publications/a-classical-molecular-dynamics-study-on-the-effect-of-sial-ratio-.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
DTP 2018-19 University of Bath
EP/R513155/1
Roger and Sue Whorrod
Whorrod Research Fellowship
Publication details
Publication date: 19 May 2021
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01015
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1015
Related papers and books
Porter, A. J., and O’Malley, A. J., 2021. A Classical Molecular Dynamics Study on the Effect of Si/Al Ratio and Silanol Nest Defects on Water Diffusion in Zeolite HY. The Journal of Physical Chemistry C, 125(21), 11567-11579. Available from: https://doi.org/10.1021/acs.jpcc.1c01094.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Alexander O'Malley
Faculty of Science
Chemistry
Research Centres & Institutes
Centre for Sustainable and Circular Technologies (CSCT)
