Slip behavior in liquid films on surfaces of patterned wettability: Comparison between continuum and molecular dynamics simulations

TL;DR

This study compares continuum and molecular dynamics simulations to understand slip behavior in liquid films on patterned surfaces, revealing how molecular scale effects influence slip length depending on pattern size and flow orientation.

Contribution

It provides a detailed comparison between hydrodynamic and MD simulations, highlighting the impact of molecular roughness and ordering on slip length in patterned wettability surfaces.

Findings

Effective slip length increases with pattern width and saturates.

Molecular roughness reduces slip length in transverse flows for small patterns.

Molecular ordering correlates inversely with slip length.

Abstract

We investigate the behavior of the slip length in Newtonian liquids subject to planar shear bounded by substrates with mixed boundary conditions. The upper wall, consisting of a homogenous surface of finite or vanishing slip, moves at a constant speed parallel to a lower stationary wall, whose surface is patterned with an array of stripes representing alternating regions of no-shear and finite or no-slip. Velocity fields and effective slip lengths are computed both from molecular dynamics (MD) simulations and solution of the Stokes equation for flow configurations either parallel or perpendicular to the stripes. Excellent agreement between the hydrodynamic and MD results is obtained when the normalized width of the slip regions, $a/\sigma \gtrsim {\cal O}(10)$, where $\sigma$ is the (fluid) molecular diameter characterizing the Lennard-Jones interaction. In this regime, the effective slip length increases monotonically with $a/\sigma$ to a saturation value. For $a/\sigma \lesssim {\cal O}(10)$ and transverse flow configurations, the non-uniform interaction potential at the lower wall constitutes a rough surface whose molecular scale corrugations strongly reduce the effective slip length below the hydrodynamic results. The translational symmetry for longitudinal flow eliminates the influence of molecular scale roughness; however, the reduced molecular ordering above the wetting regions of finite slip for small values of $a/\sigma$ increases the value of the effective slip length far above the hydrodynamic predictions. The strong inverse correlation between the effective slip length and the liquid structure factor representative of the first fluid layer near the patterned wall illustrates the influence of molecular ordering effects on slip in non-inertial flows.