Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics
Source abstract
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.
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Research context
OpenAlex topics: Ionic liquids properties and applications · Electrochemical Analysis and Applications · Catalysis and Oxidation Reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia
Institute of Technology, University of Tartu, Nooruse 1, 50411 Tartu, Estonia
Funding
European Regional Development Fund · Estonian Institutional Research Grant · Estonian Personal Research Project · H2020 Marie Skłodowska-Curie Actions
References (72)
Show source-provided references
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