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Issue 15, 2018
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Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

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Abstract

Molecular dynamics simulations are performed on a 1-dodecyl-3-methylimidazolium hexafluorophosphate ([C12mim][PF6]) ionic liquid using a united-atom model. The ionic liquid exhibits second step relaxation at temperatures below a crossover point, where the diffusion coefficient shows an Arrhenius to non-Arrhenius transition. Annealing below this crossover temperature makes an isotropic to mesophase transition, where the smectic A (SmA) phase or crystal-like smectic B (SmB) phase forms. Hundreds of nanoseconds are required for completing these transitions. A normal diffusion process is found for anions along the layer-normal and -lateral directions in the SmA phase, but only in the lateral directions in the SmB phase. We find a preserved orientational order for the imidazolium-ring rotational and the alkyl-chain reorientational dynamics in both of the smectic phases.

Graphical abstract: Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

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Publication details

The article was received on 31 Jan 2018, accepted on 14 Mar 2018 and first published on 15 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00698A
Citation: Phys. Chem. Chem. Phys., 2018,20, 9796-9805
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    Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

    H. Peng, M. Kubo and H. Shiba, Phys. Chem. Chem. Phys., 2018, 20, 9796
    DOI: 10.1039/C8CP00698A

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