Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls

Abstract

Understanding the properties of fluid films of nanometer scale thickness confined between two solid substrates is of fundamental interest as well as of practical importance for engineering applications such as lubrication, adhesion, and friction. We address here the question of the effect of the wall corrugation on the confined fluid structure. We report configurational bias grand canonical Monte Carlo simulations for model butane confined between planar and nonplanar walls. Furrowed walls have been used to model surface roughness effects on the nanometer length scale, while the confining walls remain smooth on the atomic scale. It is shown that the fluid confined between planar walls exhibits a damped oscillatory solvation pressure profile. A transition from an oscillatory to a nonoscillatory behavior is observed when the characteristic length of the furrow reaches the typical dimensions of a butane molecule. It is inferred from these simulations that disrupted oscillatory forces observed in the experiments may reflect the coupling between molecular and nanoscopic roughness length scales.