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Issue 30, 2011
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Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids

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Abstract

Properties of the surface of ionic liquids, such as surface tension, ordering, and charge and density profiles, were studied using molecular simulation. Two types of modification in the molecular structure of imidazolium cations were studied: the length of the alkyl side chain and the presence of a polar hydroxyl group at the end of the side chain. Four ionic liquids were considered: 1-ethyl-3-methylimidazolium tetrafluoroborate, [C2C1im][BF4]; 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate, [C2OHC1im][BF4]; 1-octyl-3-methylimidazolium tetrafluoroborate, [C8C1im][BF4] and 1-(8-hydroxyoctyl)-3-methylimidazolium tetrafluoroborate, [C8OHC1im][BF4]. The surface tension was calculated using both mechanical and thermodynamic definitions, with consistent treatment of the long-range corrections. The simulations reproduce the available experimental values of surface tension with a maximum deviation of ±10%. This energetic characterization of the interface is completed by microscopic structural analysis of orientational ordering at the interface and density profiles along the direction normal to the interface. The presence of the hydroxyl group modifies the local structure at the interface, leading to a less organized liquid phase. The results allow us to relate the surface tension to the structural ordering at the liquid–vacuum interface.

Graphical abstract: Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids

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Publication details

The article was received on 01 Mar 2011, accepted on 05 May 2011 and first published on 03 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20563C
Citation: Phys. Chem. Chem. Phys., 2011,13, 13518-13526
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    Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids

    A. S. Pensado, M. F. C. Gomes, J. N. C. Lopes, P. Malfreyt and A. A. H. Pádua, Phys. Chem. Chem. Phys., 2011, 13, 13518
    DOI: 10.1039/C1CP20563C

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