Intermolecular potentials for simulations of liquid imidazolium salts

摘要: Intermolecular potentials suitable for molecular dynamics or Monte Carlo simulations have been developed dimethyl imidazolium and methyl ethyl ions. The predicted crystal structures were compared with experimental chloride PF− 6 salts found to be satisfactory when the dominant electrostatic interactions modelled by either an accurate distributed multipole description a simplified atomic point charge model. A further simplification of using united atoms in place methylene groups on side chains gave much less reproduction structures. Liquid simulated explicit atom potentials. local structure showed strong preference ions located certain regions around cation, similar, but localization larger 6. Significant differences density diffusion rates were...