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

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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.