(178ac) Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
AIChE Annual Meeting
2012
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session
Monday, October 29, 2012 - 6:00pm to 8:00pm
As a new type of green solvents with many unique properties, ionic liquids have been paid much attention all over the world. Recently, tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely studied due to their excellent properties, such as hydrolytic stability, low viscosity, high electrochemical and thermal stability [1]. However, there is little report about the structure and properties of [FEP]-based ionic liquids from microcosmic view. To understand the properties of [FEP]-based ionic liquids, we studied the solvation properties of water (H2O), methanol (CH3OH) and dimethyl ether (CH3OCH3) in 1-hexyl-3-methylimidazolium ([hmim])[FEP] by molecular dynamics simulation.
Based on the simulation results, the excess molar volume (VE) and excess molar enthalpy (HE) were calculated for mixtures of H2O- [hmim][FEP], CH3OH-[hmim][FEP] and CH3OCH3-hmim][FEP]. The values of VEand HE are negative for the three mixtures, and the negative values follow the order of CH3OCH3 > CH3OH > H2O. The radial distribution functions (RDF) of solute-solute of the three mixtures were investigated, which show that some H2O/CH3OH molecules aggregate in [hmim][FEP]. For comparison, the same RDFs for the three solutes in [hmim] hexafluorophosphate ([PF6]) were also analyzed. It is found that [hmim][FEP] is much more hydrophobic than [hmim][PF6], which is consistent with the experimental result in the literature [1].
Reference
[1]. NV. Ignat'ev, U. Welz-Biermann, A. Kucheryna, G. Bissky, H .Willner. New ionic liquids with tris(perfluoroalkyl)trifluorophosphate (FAP) anions. J Fluor Chem, 2005, 126: 1150-1159.
Acknowledgment
This work was supported by the National Natural Scientific Fund of China (21106146, 20976004, 20903098).
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