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Issue 80, 2019
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Systematically improved melting point prediction: a detailed physical simulation model is required

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Abstract

Accurate prediction of fundamental properties such as melting points using direct physical simulation is challenging. Here, we investigate the melting point (Tm) 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 Tm. For reference, we calculated Tm 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 Tm, 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.

Graphical abstract: Systematically improved melting point prediction: a detailed physical simulation model is required

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Publication details

The article was received on 09 Aug 2019, accepted on 12 Sep 2019 and first published on 12 Sep 2019


Article type: Communication
DOI: 10.1039/C9CC06177K
Chem. Commun., 2019,55, 12044-12047
  • Open access: Creative Commons BY-NC license
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    Systematically improved melting point prediction: a detailed physical simulation model is required

    M. Walz and D. van der Spoel, Chem. Commun., 2019, 55, 12044
    DOI: 10.1039/C9CC06177K

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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