Fantauzzo, V., Yeandel, S.R. orcid.org/0000-0002-6977-1677, Freeman, C.L. orcid.org/0000-0002-6326-1211 et al. (1 more author) (2022) A transferable force-field for alkali metal nitrates. Journal of Physics Communications, 6 (5). 055011. ISSN 2399-6528
Abstract
We present a new rigid-ion force-field for the alkali metal nitrates that is suitable for simulating solution chemistry, crystallisation and polymorphism. We show that it gives a good representation of the crystal structures, lattice energies, elastic and dielectric properties of these compounds over a wide range of temperatures. Since all the alkali metal nitrates are fitted together using a common model for the nitrate anion, the force-field is also suitable for simulating solid solutions. We use the popular Joung and Cheatham model for the interactions of the alkali metal cations with water and obtain the interaction of the nitrate ion with water by fitting to a hydrate.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Author(s). Published by IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. (http://creativecommons.org/licenses/by/4.0) Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
Keywords: | crystallisation; forcefield; simulation; nitrates |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/R018820/1 Engineering and Physical Sciences Research Council EP/R029431/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 23 May 2022 11:14 |
Last Modified: | 23 May 2022 11:14 |
Status: | Published |
Publisher: | IOP Publishing |
Refereed: | Yes |
Identification Number: | 10.1088/2399-6528/ac6e2b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:187218 |
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