The Impact of a Solid Surface on the Structure and Dynamics of Polymer Melts

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This project aims to study the structure and dynamics of polymers in contact with a solid surface. Poly(isoprene), poly(butadiene), polystyrene and polyethylene will be studied in contact with gold, silver surfaces. These substrates allow us to investigate the effect of different surfaces on the polymer structure and dynamic properties. The project will bridge the gap between simulations and experiment. Experimentally we intend to probe the interphase between the polymer and the solid using two recently developed methods: Resonance enhanced dynamic light scattering (REDLS) and waveguide enhanced dynamic light scattering (WEDLS), complemented by surface plasmon spectroscopy (SPR). This allows to study a multitude of interfaces including thiol coated gold surfaces ranging from essentially attractive via neutral to repulsive interaction with the polymer. For the theoretical studies a hierarchical multiscale approach, which combines quantum-level calculations, classical all atom molecular dynamics, and coarse-grained simulations, will be used. Thick films of short polymers between two parallel, solid surfaces will be studied. The segmental motion and diffusion of the centre of mass can be analyzed as a function of distance from the surface and the results will be compared to experiment. The study will be extended to long-chain entangled polymer melts using coarse-grained models derived from the short all atom chains.