Mass distribution and diffusion of [1-butyl-3-methylimidazolium][Y] ionic liquids adsorbed on the graphite surface at 300-800 K

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Qiang DouGuozhong Wu

Abstract

The structure and diffusion behavior of 1-butyl-3-methylimidazolium ([bmim](+)) ionic liquids with [Cl](-), [PF(6)](-), and [Tf(2)N](-) counterions near a hydrophobic graphite surface are investigated by molecular dynamics simulation over the temperature range of 300-800 K. Near the graphite surface the structure of the ionic liquid differs from that in the bulk and it forms a well-ordered region extending over 30 A from the surface. The bottom layer of the ionic liquid is stable over the investigated temperature range due to the inherent slow dynamics of the ionic liquid and the strong Coulombic interactions between cation and anion. In the bottom layer, diffusion is strongly anisotropic and predominantly occurs along the graphite surface. Diffusion perpendicular to the interface (interfacial mass transfer rate k(t)) is very slow due to strong ion-substrate interaction. The diffusion behaviors of the three ionic liquids in the two directions all follow an Arrhenius relation, and the activation barrier increases with decreasing anion size. Such an Arrhenius relation is applied to surface-adsorbed ionic liquids for the first time. The ion size and the surface electrical charge density of the anions are the major factors determin...Continue Reading

References

Sep 24, 2004·Journal of the American Chemical Society·Selimar Rivera-Rubero, Steven Baldelli
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Citations

Jul 6, 2013·Physical Chemistry Chemical Physics : PCCP·Yong-Lei WangZhong-Yuan Lu
Jan 19, 2016·Physical Chemistry Chemical Physics : PCCP·Xing HeDing-Shyue Yang
Jun 7, 2015·Journal of Molecular Modeling·Mahtab Alibalazadeh, Masumeh Foroutan
Jun 2, 2015·Chemical Reviews·Robert HayesRob Atkin

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