Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling

Abstract

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide a link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which governs the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modeling and highlight the opportunities for future developments in this area.

arXiv comment54 pages, 11 figures

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Cited by in corpus (8)

• Steady moving contact line of water over a no-slip substrate
• Nanoscale sheared droplet: Volume-of-Fluid, phase-field and no-slip molecular dynamics
• Spreading of aqueous droplets with common and superspreading surfactants. A molecular dynamics study
• An energy stable $C^0$ finite element scheme for a quasi-incompressible phase-field model of moving contact line with variable density
• Off-lattice Monte-Carlo approach for studying nucleation and evaporation phenomena at the molecular scale
• A Lagrangian Particle-Based Numerical Model for Surfactant-Laden Droplets at Macroscales
• Prediction of drag components on rough surfaces using effective models
• Hydrodynamic density-functional theory for the moving contact-line problem reveals fluid structure and emergence of a spatially distinct pattern