Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems

摘要

The properties of polymer liquids on hard and soft substrates areinvestigated by molecular dynamics simulation of a coarse-grained bead-springmodel and dynamic single-chain-in-mean-field (SCMF) simulations of a soft,coarse-grained polymer model. Hard, corrugated substrates are modelled by anFCC Lennard-Jones solid while polymer brushes are investigated as aprototypical example of a soft, deformable surface. From the molecularsimulation we extract the coarse-grained parameters that characterise theequilibrium and flow properties of the liquid in contact with the substrate:the surface and interface tensions, and the parameters of the hydrodynamicboundary condition. The so-determined parameters enter a continuum descriptionlike the Stokes equation or the lubrication approximation.