Molecular hydrodynamics of the moving contact line in two-phase immiscible flows

TL;DR

This paper investigates the molecular hydrodynamics of the moving contact line in two-phase immiscible flows, revealing a generalized Navier boundary condition that aligns continuum models with molecular dynamics simulations.

Contribution

It uncovers a generalized Navier boundary condition governing the contact line, bridging molecular dynamics and continuum hydrodynamics models.

Findings

The generalized Navier boundary condition accurately describes contact line motion.

Continuum hydrodynamic models agree quantitatively with MD simulations.

The study affirms the physical validity of the boundary condition at the molecular level.

Abstract

The ``no-slip'' boundary condition, i.e., zero fluid velocity relative to the solid at the fluid-solid interface, has been very successful in describing many macroscopic flows. A problem of principle arises when the no-slip boundary condition is used to model the hydrodynamics of immiscible-fluid displacement in the vicinity of the moving contact line, where the interface separating two immiscible fluids intersects the solid wall. Decades ago it was already known that the moving contact line is incompatible with the no-slip boundary condition, since the latter would imply infinite dissipation due to a non-integrable singularity in the stress near the contact line. In this paper we first present an introductory review of the problem. We then present a detailed review of our recent results on the contact-line motion in immiscible two-phase flow, from MD simulations to continuum hydrodynamics calculations. Through extensive MD studies and detailed analysis, we have uncovered the slip boundary condition governing the moving contact line, denoted the generalized Navier boundary condition. We have used this discovery to formulate a continuum hydrodynamic model whose predictions are in remarkable quantitative agreement with the MD simulation results at the molecular level. These results serve to affirm the validity of the generalized Navier boundary condition, as well as to open up the possibility of continuum hydrodynamic calculations of immiscible flows that are physically meaningful at the molecular level.