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Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
2019
Chemical Reviews
Many applications in chemistry, biology, and energy storage/conversion research rely on molecular simulations to provide fundamental insight into structural and transport properties of materials with high ionic concentrations. Whether the system is comprised entirely of ions, like ionic liquids, or is a mixture of a polar solvent with a salt, e.g., liquid electrolytes for battery applications, the presence of ions in these materials results in strong local electric fields polarizing solvent
doi:10.1021/acs.chemrev.8b00763
pmid:31141351
pmcid:PMC6620131
fatcat:tvkb4yb6ancjllzuckkbwc4xtm