Molecular Modelling of Complex Liquids at the Three-phase Contact Line (B05)

• Subject Area: Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2016 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 265191195

In this project the interaction of transport and wetting phenomena is to be investigated at the molecular level. In addition, it provides macroscopic model parameters by molecular analysis of the matter in their physico-chemical behavior. The focus will be the fluid-solid interaction on smooth homogeneous or chemically heterogeneous surfaces. Molecular dynamic simulations will yield boundary conditions at the solid surfaces (e.g. slip length) e.g. in fluids with surfactants which can be formulated for a continuum description, suitable for implementation in OpenFOAM. Together with other projects from B (esp. B01, B02), a hierarchical multiscale modeling should ultimately be developed.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1194: Interaction between Transport and Wetting Processes
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Professor Dr. Nico van der Vegt