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MDPI, Applied Sciences, 24(9), p. 5367, 2019

DOI: 10.3390/app9245367

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Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics

Journal article published in 2019 by Karl Karu ORCID, Fred Elhi ORCID, Kaija Põhako-Esko ORCID, Vladislav Ivaništšev ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.