Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling

Imran Khan, Kiki A. Kurnia, Tânia E. Sintra, Jorge A. Saraiva, Simão P. Pinho, João A.P. Coutinho

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The vapor liquid-equilibrium of water. +. ionic liquids is relevant for a wide range of applications of these compounds. It is usually measured by ebulliometric techniques, but these are time consuming and expensive. In this work it is shown that the activity coefficients of water in a series of cholinium-based ionic liquids can be reliably and quickly estimated at 298.15. K using a humidity meter instrument. The cholinium based ionic liquids were chosen to test this experimental methodology since data for water activities of quaternary ammonium salts are available in the literature allowing the validation of the proposed technique. The COSMO-RS method provides a reliable description of the data and was also used to understand the molecular interactions occurring on these binary systems. The estimated excess enthalpies indicate that hydrogen bonding between water and ionic liquid anion is the dominant interaction that governs the behavior of water and cholinium-based ionic liquids systems, while the electrostatic-misfit and van der Walls forces have a minor contribution to the total excess enthalpies. The results here reported show that water activity measurements allow a quick scan for selecting ionic liquids according to their behavior in mixtures with water.

Original languageEnglish
Pages (from-to)16-22
Number of pages7
JournalFluid Phase Equilibria
Volume361
DOIs
Publication statusPublished - Jan 15 2014

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Keywords

  • Ab initio
  • Choline
  • COSMO-RS
  • Water activity

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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