Static and dynamic properties of the interface between a polymer brush and a melt of identical chains

PASTORINO, C.; BINDER, K.; KREER, T.; MÜLLER, M.

JOURNAL OF CHEMICAL PHYSICS

Año: 2006 vol. 124 p. 64902 - 64913

0021-9606

Molecular-dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the melt and provide a soft deformable substrate.Polymer chains are described by a coarse-grained bead-spring model, which includes excluded volume and backbone connectivity of the chains. The grafting density of the brush layer offers a way of controlling the behavior of the surface without altering the molecular interactions. We perform equilibrium and nonequilibrium molecular-dynamics simulations at constant temperature and volume using the dissipative particle dynamics thermostat. The equilibrium density profiles and the behavior under shear are studied as well as the interdigitation of the melt into the brush, the orientation on different length scales (bond vectors, radius of gyration, and end-to-end vector) of free and grafted chains, and velocity profiles. The obtained boundary conditions and slip length show a rich behavior as a function of grafting density and shear velocity.