Tuning the Molecular Structure and Transport Property of bmimTf2N Using Electric Field

T Wang and XY Liu and S Xue and H Liu and MG He, JOURNAL OF THERMAL SCIENCE, 31, 1076-1083 (2022).

DOI: 10.1007/s11630-022-1648-z

In this work, the effects of electric field on the microstructure and transport property of bmimTf2N were simulated by molecular dynamics method to provide regulating strategy of required ionic liquid. The simulation results showed that bmim(+) and Tf2N(-) 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 bmimTf2N. When the electric field is strong, it has significant influence on the electrostatic force of bmimTf2N, which results the aggregation of bmim(+) and Tf2N(-) and the appearance of large hole inside bmimTf2N. In addition, with the increase of electric field intensity, the density of bmimTf2N increases, which means the free volume inside bmimTf2N become smaller. Meanwhile, the thermal conductivity and viscosity exhibit anisotropy.

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