Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 3081-61-6, Name is L-Theanine, molecular formula is C7H14N2O3. In an article, author is Karu, Karl,once mentioned of 3081-61-6, Category: bromides-buliding-blocks.
Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics
Featured Application The developed fully simulation-based melting point prediction method facilitates the design of novel green ionic liquids. 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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