In the present study, molecular dynamic simulations were used to study the intrinsic structure at liquid-vapor interfaces of alkanes. Local and instantaneous interface definition proposed by Kikugawa et al. was used in the present study. The layering structure of alkane molecules at the liquid-vapor interface was observed as the pinned structure of alkane liquids based on the intrinsic surface. By examining the orientation order parameter, it was found that liquid molecules are preferentially oriented more parallel to the intrinsic surface when comparing with the ordering property which was evaluated as a function of distance from the Gibbs dividing surface at a particular temperature for decane. It was found that self-diffusion coefficient parallel to the intrinsic interface varied steeply than the values obtained with respect to the Gibbs dividing surface.
展开▼
