Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids.
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DOI: 10.1021/acs.jctc.3c00206
Abstract: Ionic liquids (ILs) have shown promise for applications that leverage differential gas solubility in an IL solvent, e.g., gas separations. Although most available literature provides Henry's law constants, the ability to efficiently estimate full isotherms… read more here.
Keywords: replica exchange; solubility; energy; hamiltonian replica ... See more keywords