Structure and thermal properties of salicylate-based-protic ionic liquids as new heat storage media. COSMO-RS structure characterization and modeling of heat capacities

Johan Jacquemin*, Joanna Feder-Kubis, Michal Zorebski, Katarzyna Grzybowska, Miroslaw Chorazewski, Stella Hensel-Bielowka, Edward Zorebski, Marian Paluch, Marzena Dzida

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

During this research, we present a study on the thermal properties, such as the melting, cold crystallization, and glass transition temperatures as well as heat capacities from 293.15 K to 323.15 K of nine in-house synthesized protic ionic liquids based on the 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate ([H-Im-C1OCn][Sal]) with n = 3–11. The 3D structures, surface charge distributions and COSMO volumes of all investigated ions are obtained by combining DFT calculations and the COSMO-RS methodology. The heat capacity data sets as a function of temperature of the 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate are then predicted using the methodology originally proposed in the case of ionic liquids by Ge et al. 3-(Alkoxymethyl)-1H-imidazol-3-ium salicylate based ionic liquids present specific heat capacities higher in many cases than other ionic liquids that make them suitable as heat storage media and in heat transfer processes. It was found experimentally that the heat capacity increases linearly with increasing alkyl chain length of the alkoxymethyl group of 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate as was expected and predicted using the Ge et al. method with an overall relative absolute deviation close to 3.2% for temperatures up to 323.15 K.

Original languageEnglish
Pages (from-to)3549-3557
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number8
Early online date06 Dec 2013
DOIs
Publication statusPublished - 2014

Keywords

  • BRONSTED ACID-BASE
  • MOLECULAR-SOLVENTS
  • TEMPERATURE
  • PREDICTION
  • ELECTROLYTES
  • PHASE
  • VISCOSITIES
  • PRESSURE
  • SYSTEMS
  • ANIONS

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