Temperature dependent molecular dynamics simulation study of [BMIM][Cl]

Abstract

Atomistic molecular dynamics simulations of 1-Butyl-3-methylimidazolium chloride ([bmim][Cl]) were carried out at three different temperatures. Modelling of ionic liquids is quite tricky and requires systematic approach. The model reported here has been parameterized based on Antechamber code of AMBER force-field. Multinanosecond trajectories were generated to analyze the properties of the compound. Attempt has been made to compare the results obtained from simulation with the available experimental data. Our model has been proven to establish good correlation between them. The density of the modeled compound is found to very close to the available experimental data. Further, the structure of the compound has been analyzed by calculating radial distribution functions. The effect of temperature on these properties also explored. The results obtained from the simulations are found to correlate well with the data obtained from the X-ray scattering study.