Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 113, Issue 44, Pages 14708-14718Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp905585e
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- Region d'Auvergne, France.
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Molecular dynamics simulations of the liquid-vacuum interface of the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide were performed with an all-atom force field. Structural properties of the interface, such as orientational ordering and density profiles, were calculated. The hexyl side chain of the cation is likely to protrude outward from the surface layer. There is a region with enhanced density from that of the bulk where the cation preferably slants with the imidazolium ring tending to be perpendicular to the interface. The surface tensions are calculated using mechanical and thermodynamic definitions via profiles along the direction normal to the interface. We also discuss the different contributions to the surface tension due to the repulsion-dispersion and electrostatic interactions. The use of local pressure profiles provides an explanation to the systematic problems encountered by several researchers to obtain accurate values of the surface tension at low temperature. Even when macroscopically the system looks in equilibrium, locally this is not accomplished.
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