Journal of Chemical Physics, Vol.101, No.2, 1490-1502, 1994
Fluid Alkanes in Confined Geometries
A comparative study of confined fluid films composed of three different alkanes has been carried out using molecular dynamic simulation techniques. The films were confined in thin slit pores, only a few molecular diameters thick, and the substances studied were n-butane, n-decane, and 5-butyl-nonane. The properties of the film were obtained in equilibrium conditions and under shear. All the studied films show a strong layering of the distribution of methylene subunits. Chains at the solid boundaries align with the walls and show a tendency to stretch. The diffusion parallel to the solid walls is found to be higher in the proximity of the walls than in the inner part of the pore. The molecular motion normal to the confining walls can be described as noncorrelated molecular transitions between the contact layer and the inner part of the pore. Shear flow was induced in the film by moving the solid walls. The resulting velocity profiles across the pore were computed as well as the viscosity of the films. The viscosities of the confined fluids in the three cases appear to be the same as those of the bulk, within the uncertainty of the results. No significant influence of the shear flow on the inter- or intramolecular was found.
Keywords:MOLECULAR-DYNAMICS SIMULATIONS;MONTE-CARLO SIMULATIONS;THIN-FILMS;SOLID-SURFACES;POLYMER MELTS;FORCE MEASUREMENTS;LIQUID ALKANES;SELF-DIFFUSION;BEHAVIOR;SHEAR