Molecular dynamics simulation of ionic liquid [bmim][Tf2N]

An all-atom model of the ionic liquid 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([bmim] [Tf2N]) was established. Molecular dynamics simulations were carried out at five different temperatures and five different pressures. The simulation results of [bmim][Tf2N] density were in good agreement with the experimental results, which verified the accuracy of the model. In addition, the interaction energy of [bmim][Tf2N] changes with temperature and pressure is analyzed. The results show that the Coulomb energy, van der Waals energy and long-range energy in the ionic liquid increase with temperature and the time required for the system to reach equilibrium becomes shorter. Relative to temperature, pressure has less influence on the internal interaction energy of the ionic liquid. Among various interaction energies, van der Waals has maximum energy change varing with temperature and pressure. Temperature and pressure have no effect on the configuration of the ionic liquid. © All Right Reserved.