Force Field Refinement and Molecular Simulations of Imidazolium-Based Ionic Liquids

摘要

Refinded force fields for imidazolium ioni? liquids, proposed recently by the authors, are summarized in this paper. The procedure to optimized the parameters is described The performance of both the all-atom and united-atom force fields is verified by molecular dynamics simulation of pure ionic liquids and their mixtures with acetonitrile.