Tuning the Molecular Structure and Transport Property of [bmim][Tf2N] Using Electric Field

In this work, the effects of electric field on the microstructure and transport property of [bmim][Tf 2 N] were simulated by molecular dynamics method to provide regulating strategy of required ionic liquid. The simulation results showed that [bmim] + and [Tf 2 N] – move slowly along the positive and negative direction of the electric field, respectively, and anions and cations are still arranging alternatively under weak electric field which has slight influence on the electrostatic force in [bmim][Tf 2 N]. When the electric field is strong, it has significant influence on the electrostatic force of [bmim][Tf 2 N], which results the aggregation of [bmim] + and [Tf 2 N] – and the appearance of large hole inside [bmim][Tf 2 N]. In addition, with the increase of electric field intensity, the density of [bmim][Tf 2 N] increases, which means the free volume inside [bmim][Tf 2 N] become smaller. Meanwhile, the thermal conductivity and viscosity exhibit anisotropy.