Cahn-Hilliard Phase Field modelling captures nanoscale contact line dynamics on high-friction surfaces

TL;DR

This study demonstrates that a calibrated Cahn-Hilliard Phase Field model can accurately replicate nanoscale contact line dynamics observed in Molecular Dynamics simulations, emphasizing the importance of contact line friction calibration.

Contribution

The paper introduces a systematic calibration protocol for Phase Field models using Molecular Dynamics data to accurately capture nanoscale contact line behavior on high-friction surfaces.

Findings

Phase Field model quantitatively matches MD results after calibration.

Contact line friction is the key parameter for empirical calibration.

Calibrated model reproduces interface curvature and flow streamlines.

Abstract

Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This holds particularly true in the cases where contact line friction dominates, and hydrodynamics models struggle to achieve regularisation due to the negligible Navier slip. We perform Molecular Dynamics simulations of water/hexane biphasic systems in a two-phase Couette flow configuration. Wetting occurs over a silica-like surface with controllable wettability. The simulation results are reproduced by a Phase Field model (Cahn-Hilliard Navier-Stokes equations), which includes localised contact line slip and contact angle dynamics. The continuous equations are directly parametrized from Molecular Dynamics simulation results, under the numerical sharp interface limit. We demonstrate that the Phase Field model can quantitatively reproduce Molecular Dynamics through a systematic calibration protocol. Critically, we show that contact line friction is the primary physical parameter requiring empirical calibration based on Molecular Dynamics data. Once extracted by matching contact angle dynamics, quantitative agreement across multiple observables is obtained, including interface curvature, steady contact line displacement, and the structure of streamlines. All other model parameters are determined a posteriori, according to the calculation of independent observables and under numerical constraints. The results presented in this article indicate that Phase Field modelling can capture the net effect of molecular processes on the mobility of contact lines and that the careful calibration of contact line friction based on the reconstruction of contact angle dynamics and interface bending is key to fully reconcile continuous models with Molecular Dynamics.