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Showing 1 to 1 of 1 for “"Coarse-Graining, Ionic Liquid, Relative Entropy, Lagrange Multiplier"”.
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Systematic coarse-graining of ionic liquid
We develop coarse-grained force fields (CGFFs) for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids (ILs). To obtain CGFF parameters, we employ a systematic coarse-graining approach based on the relative entropy (RE) method to reproduce not only the …