Determination of Some Static and Dynamic Properties for the Ionic Liquid 1-butyl-3-methylimidazolium Methyl sulfate [bmim][MeSO4] by Molecular Dynamics Simulation

Ionic liquids (ILs) due to their unique properties and large variety of applications, have been the object of intense interest from both experimental and theoretical investigations. This paper describes molecular dynamics (MD) simulation of ionic liquid 1-butyl-3-methylimidazolium methyl sulfate, [bmim][MeSO4], using the molecular simulation by a refined all-atom force field, in the NPT ensemble, and at different temperatures and p =1.0 atm for investigation of some static and dynamic properties of this IL. The values obtained for the liquid density at different temperatures, are in good agreement with the experimental data. The radial distribution functions between anion s sulfate oxygen and the cation s imidazolium ring hydrogens can represent the hydrogen bonds. Mean square displacement was analyzed and self-diffusion coefficients of cation and anion at different temperatures are also in good agreement with experimental data.