Structure and Dynamics of Polystyrene Films Between Gold Surfaces: Effect of Tacticity
Organic-inorganic composites are widely used in industry due to their strength, flexibility and light weight. Although generic properties of polymers at surfaces are well understood the interaction between specific materials is not. The main challenge in simulating polymer-solid interfaces is the different length and time scales involved. This research bridges the gap between the micro- and mesoscale properties using a hierarchical multiscale approach. Density functional theory (DFT) calculations are used to obtain the detailed quantum interactions at the interface and this information is used to build surface potentials for atomistic and coarse-grained (CG) molecular dynamics simulations.
Polystyrene on gold is a simple system that can be investigated experimentally and is, therefore, used as a test case for building a multiscale model and understanding the surface interaction. Atomistic MD simulations have given structural and dynamical details about atactic polystyrene at the interface and will now be used to investigate the effect of tacticity. A CG description of the surface interaction is currently being developed, which can study longer chain systems and enable us to understand issues such as polydispersity.
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