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

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

2010-05-06

arxiv.org/abs/1005.1011v1

Physics

Condensed Matter

Soft Condensed Matter

41 pages, 13 figures

Scientific paper

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

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