Shear behavior of squalane and tetracosane under extreme confinement. II. Confined film structure

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Abstract
This paper focuses on the structural characteristics of confined squalane and tetracosane under shear flow conditions. Nonequilibrium molecular dynamics simulation is used to explore the rheology of these model lubricants. A preceding paper describes the molecular model and the simulation method, and examines interfacial slip. The lubricants are confined between model walls that have short chains tethered to them, thus screening the wall details. In this paper we examine the density profiles and chain conformations of the alkanes under shear flow conditions. Our results indicate a profound influence of the walls on the fluid structure. In particular, when the wall spacing is close to an integral multiple of the molecular diameter, tetracosane shows the formation of distinct layers with the molecules being in a fully extended state. This behavior is not observed for squalane. Under shear flow conditions the molecules tend to orient parallel to the walls, as would be expected, with a greater degree of orientation (a) close to the walls, (b) at the positions of local density maxima, and (c) at higher strain rates.