Molecular: Molecular processes at the three-phase contact line
This project is about gaining fundamental understanding of the processes governing the dynamic wetting behavior of droplets on solid surfaces. The dynamics of wetting of a solid by a liquid plays a crucial role in many processes, both in nature and in industry. Despite significant efforts in this field, the exact mechanism of contact line advancement is still not clear. Volume wise, most processes can be described by continuum models (e.g. Navier Stokes). However, the behavior in a small region around the three-phase contact line, where liquid, solid and vapor meet, is dominated by inherently molecular processes. To advance the contact line, molecules have to move along the substrate and/or move the liquid-vapor contact down to the solid. This project is a collaboration with the FLOW community.
Molecular simulation software, and the GROMACS package in particular, and supercomputers have recently become fast enough to simulate droplets of significant size in full atomistic detail. This enables direct insight into the molecular processes involved in wetting in general and at the three-phase contact line in particular. Experimentally the phenomena involved are too small and too fast. We aim to gain a fundamental understanding of the processes involved and build physical models to describe the complete wetting process on a mesoscopic and/or continuum level.