Air-liquid interfaces of imidazolium-based [TF2N-] ionic liquids: insight from molecular dynamics simulations

Physical Chemistry Chemical Physics : PCCP
Martin LísalPavel Izák

Abstract

We present molecular dynamics simulations of the air-liquid interface for three room temperature ionic liquids with a common anion: bis(trifluoromethylsulfonyl) imide ([Tf(2)N]), and imidazolium-based cations that differ in the alkyl tail length: 1-butyl-3-methylimidazolium ([C(4)mim]), 1-hexyl-3-methylimidazolium ([C(6)mim]), and 1-octyl-3-methylimidazolium ([C(8)mim]). The CHARMM type force field is used with the partial charges based on quantum calculations for isolated ion pairs. The total charge on cations and anions is around 0.9e and -0.9e, respectively, which somewhat mimics the anion to cation charge transfer and many-body effects. The surface tension at 300 K is computed using the mechanical route and its value slightly overpredicts experimental values. The air-liquid interface is analyzed using the intrinsic method of Identification of the Truly Interfacial Molecules. Structural and dynamic properties of the interfacial, sub-interfacial and central layers are determined. To describe the structure of the interface, we compute the surface roughness, number density and charge density profiles, and orientation ordering of the ions. We further determine the survival probability, normal and lateral self-diffusion coefficie...Continue Reading

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Citations

Jun 25, 2013·Journal of the American Chemical Society·Eric A MullerCharles B Harris
Aug 12, 2014·The Journal of Chemical Physics·Marcello SegaPál Jedlovszky
Sep 24, 2015·The Journal of Chemical Physics·Marcello SegaPál Jedlovszky
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Jan 12, 2021·The Journal of Physical Chemistry. B·György HantalPál Jedlovszky
Apr 16, 2020·Chemical Reviews·Yong-Lei WangMichael D Fayer

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