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- W2996013265 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." @default.
- W2996013265 created "2019-12-26" @default.
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- W2996013265 date "2019-12-09" @default.
- W2996013265 modified "2023-10-16" @default.
- W2996013265 title "Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics" @default.
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- W2996013265 doi "https://doi.org/10.3390/app9245367" @default.
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