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Vapor Liquid Equilibria of 1-Ethyl-3-methylimidazolium Triflate (C2mimTfO) and n-Alkyl Alcohol Mixtures.

Malte F B StodtMarcus StuckenholzJohannes KieferWolffram SchröerBernd Rathke
Published in: The journal of physical chemistry. B (2019)
The isobaric vapor liquid equilibria (VLE) of different binary mixtures of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (C2mimTfO) with the n-alkyl alcohols, methanol, ethanol, propan-1-ol, and butan-1-ol, are studied at the pressures of p = 500, 700, and 1000 mbar, covering a composition range 0.25-0.35 ≤ x(solvent) ≤ 1.0. Complementarily, the experimental results are compared with calculations by the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS). For deriving suitable PC-SAFT parameters, experimental liquid densities were determined for the neat IL C2mimTfO and its longer homologues, 1-butyl-3-methylimidazolium trifluoromethanesulfonate (C4mimTfO) and 1-hexyl-3-methylimidazolium trifluoromethanesulfonate (C6mimTfO), in a temperature range of 288.15 K ≤ T ≤ 363.15 K (C2mimTfO) and 293.15 K ≤ T ≤ 363.15 K (C4mimTfO and C6mimTfO), respectively. The PC-SAFT EoS is found to be suitable for describing the VLEs under study with good accuracy (AARDVLE ≤ 0.4%).
Keyphrases
  • ionic liquid
  • room temperature
  • molecular dynamics
  • density functional theory
  • molecular dynamics simulations