title: Structure and thermal properties of salicylate-based-protic ionic liquids as new heat storage media. COSMO-RS structure characterization and modeling of heat capacities.
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-C1OC(n)][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.
authors.affiliation: School of Chemistry and Chemical Engineering/QUILL Research Centre, Queen's University of Belfast, David Keir Building, Belfast BT9 5AG, Northern Ireland, UK. johan.jacquemin@qub.ac.uk.
authors.forename: Johan
authors.initials: J
authors.lastname: Jacquemin
authors.forename: Joanna
authors.initials: J
authors.lastname: Feder-Kubis
authors.forename: Michał
authors.initials: M
authors.lastname: Zorębski
authors.forename: Katarzyna
authors.initials: K
authors.lastname: Grzybowska
authors.forename: Mirosław
authors.initials: M
authors.lastname: Chorążewski
authors.forename: Stella
authors.initials: S
authors.lastname: Hensel-Bielówka
authors.forename: Edward
authors.initials: E
authors.lastname: Zorębski
authors.forename: Marian
authors.initials: M
authors.lastname: Paluch
authors.forename: Marzena
authors.initials: M
authors.lastname: Dzida