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Systematically improved melting point prediction: a detailed physical simulation model is required
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.ORCID iD: 0000-0002-7659-8526
2019 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 55, no 80, p. 12044-12047Article in journal (Refereed) Published
Abstract [en]

Accurate prediction of fundamental properties such as melting points using direct physical simulation is challenging. Here, we investigate the melting point (T-m) of alkali halides that are often considered to be the simplest category of salts. Popular force fields that have been examined for this task leave considerable room for improvement. Recently we introduced a new force field for alkali halides (WBK) as part of the Alexandria project, featuring explicit polarisation and distributed charges. This new force field significantly improves the prediction of a large set of physicochemical properties and in this contribution we show that the same is valid for the prediction of T-m. For reference, we calculated T-m using a non-polarisable force field by Joung and Cheatham (JC), and compare our results to existing literature data on the widely used Tosi-Fumi (TF) parameters. In contrast to the predictions of the WBK model, the JC force field consistently overestimates the experimental T-m, while the accuracy of the TF model strongly depends on the investigated salt. Our results show that the inclusion of more realistic physics into a force field opens up the possibility to accurately describe many physicochemical properties over a large range of temperatures, even including phase transitions.

Place, publisher, year, edition, pages
2019. Vol. 55, no 80, p. 12044-12047
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-397939DOI: 10.1039/c9cc06177kISI: 000496529500011PubMedID: 31532407OAI: oai:DiVA.org:uu-397939DiVA, id: diva2:1382335
Funder
Swedish Research Council, SNIC2017-12-41Swedish Research Council, SNIC2018-2-42Available from: 2020-01-02 Created: 2020-01-02 Last updated: 2020-01-02Bibliographically approved

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