Determination of the vapor-liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations

Molecular Dynamics (MD) simulations have been carried out to study the liquid-vapor phase equilibrium for the ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate [C(4)mim][PF6] or [bmim][PF6]. The coexisting vapor-liquid densities and the critical temperature were calculated in the range of 900 K-1250 K. From the MD snapshots we visualized the liquid-vapor interface and predicted the appearance of the critical temperature above the simulated temperatures. The calculated liquid density at 298.15 K agrees with the experimental data, and the critical temperature calculated from the MD simulations is compared with the data from the literature. (C) 2013 Elsevier B.V. All rights reserved.