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• W2277045712 abstract "We have investigated the structural and dynamic properties of Xe dissolved in the ionic liquid crystal (ILC) phase of 1-hexadecyl-3-methylimidazolium nitrate using classical molecular dynamics (MD) simulations. Xe is found to be preferentially dissolved within the hydrophobic environment of the alkyl chains rather than in the ionic layers of the smectic phase. The structural parameters and the estimated local diffusion coefficients concerning the short-time motion of Xe are used to parametrize a theoretical model based on the Smoluchowski equation for the macroscopic dynamics across the smectic layers, a feature which cannot be directly obtained from the relatively short MD simulations. This protocol represents an efficient combination of computational and theoretical tools to obtain information on slow processes concerning the permeability and diffusivity of the xenon in smectic ILCs." @default.
• W2277045712 created "2016-06-24" @default.
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• W2277045712 date "2016-02-19" @default.
• W2277045712 modified "2023-10-15" @default.
• W2277045712 title "Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C₁₆mim][NO₃]: MD Simulation and Theoretical Model" @default.
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• W2277045712 doi "https://doi.org/10.1021/acs.jpcb.5b12470" @default.
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