Jee-Ching Wang, K. Fichthorn
2002
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0
Influential Citations
21
Citations
Journal
Journal of Chemical Physics
Abstract
Using a recently developed approach, we perform molecular-dynamics simulations to probe the influence of chain branching on the properties of fluids confined between two solid surfaces. Two decane isomers are investigated: n-decane and 2,2-dimethyloctane. Under confinement, n-decane forms a layered structure consistent with structures observed for n-alkanes in previous simulation studies. In contrast, 2,2-dimethyloctane forms a “pillared-layered” structure consisting of a mix of molecules oriented parallel and perpendicular to the confining surfaces. Although both molecules exhibit solvation forces that oscillate between attractive and repulsive as a function of surface separation, pronounced differences are observed between the two isomers. The number of confined n-decane molecules changes in a stepwise manner as the surface separation is varied, while the number of 2,2-dimethyloctane molecules varies in a smooth fashion due to perpendicular “pillar” molecules gradually switching between parallel and per...