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".

Keywords:
zeolite, water, molecular dynamics, simulation, faujasite
Subjects:
Catalysis and surfaces
Materials sciences

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.

Export

[QR code for this page]

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%

Creators

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 (EPSRC)
https://doi.org/10.13039/501100000266

DTP 2018-19 University of Bath
EP/R513155/1

Roger and Sue Whorrod

Whorrod 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

Departments:

Faculty of Science
Chemistry

Research Centres & Institutes
Centre for Sustainable Chemical Technologies