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Article

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

1
Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia
2
Institute of Technology, University of Tartu, Nooruse 1, 50411 Tartu, Estonia
*
Author to whom correspondence should be addressed.
Appl. Sci. 2019, 9(24), 5367; https://doi.org/10.3390/app9245367
Received: 31 October 2019 / Revised: 1 December 2019 / Accepted: 5 December 2019 / Published: 9 December 2019
(This article belongs to the Special Issue Ionic Liquids in Green Chemistry)
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. View Full-Text
Keywords: ionic liquids; melting point; molecular dynamics; biofriendly; choline; green solvents ionic liquids; melting point; molecular dynamics; biofriendly; choline; green solvents
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MDPI and ACS Style

Karu, K.; Elhi, F.; Põhako-Esko, K.; Ivaništšev, V. Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics. Appl. Sci. 2019, 9, 5367. https://doi.org/10.3390/app9245367

AMA Style

Karu K, Elhi F, Põhako-Esko K, Ivaništšev V. Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics. Applied Sciences. 2019; 9(24):5367. https://doi.org/10.3390/app9245367

Chicago/Turabian Style

Karu, Karl, Fred Elhi, Kaija Põhako-Esko, and Vladislav Ivaništšev. 2019. "Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics" Applied Sciences 9, no. 24: 5367. https://doi.org/10.3390/app9245367

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