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

作者：Hernandez Sandra G; Gallo Marco^*; Alonso Pedro; Guirado Lopez Ricardo; Dominguez Esquivel Jose M

来源：Journal of Molecular Liquids, 2013, 185: 83-87.

DOI：10.1016/j.molliq.2013.02.004

• Ionic liquids
• Vapor-liquid coexistence curve
• Critical temperature
• 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.

• 出版日期2013-9