A Refined All-Atom Model for the Ionic Liquid 1-n-Butyl 3-Methylimidazolium bis(Trifluoromethylsulfonyl)imide [bmim][Tf2N]

Abstract

A refined flexible all-atom model for a room temperature ionic liquid, 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]), is reported here. Extensive molecular dynamics simulations were performed to check the validity of this model. We found that the thermodynamic and dynamic properties such as density, isobaric expansivity, isothermal compressibility, and self-diffusion coefficient described by the present model are in good agreement with experimental observations. Based on the calculated results, there has been a considerable improvement in the force field with respect to the previous model by Lopes et al. [15,16].