Molecular dynamics simulation of diffusion and interaction of [bmim] [Tf2N] + HFO-1234yf mixture

Understanding of the interaction and thermophysical properties of HFO and ionic liquid mixture at the micro level is helpful for the molecular design of the new working pair of HFO + ionic liquid for absorption refrigeration. In this work, the densities, viscosities, thermal conductivities and diffusion coefficients of HFO-1234yf and [bmim][Tf2N] are firstly calculated using molecular dynamics simulation method and compared to the results in literature in order to verify the reliability of our method. Then, the density, energy, diffusion coefficient and radial distribution function of the liquid mixture of HFO-1234yf and [bmim][Tf2N] are calculated and analyzed. The dissolution of HFO-1234yf in ionic liquid is found to increase the diffusion coefficients of [bmim] and [Tf2N]. [bmim] and [Tf2N] both play important role in the absorption of HFO-1234yf. (C) 2020 Elsevier B.V. All rights reserved.