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

该项目旨在研究与固体表面接触的聚合物的结构和动力学。将研究与金、银表面接触的聚异戊二烯、聚丁二烯、聚苯乙烯和聚乙烯。这些基板使我们能够研究不同的表面上的聚合物结构和动态性能的影响。该项目将弥合模拟和实验之间的差距。实验上，我们打算探测聚合物和固体之间的界面，使用两个最近开发的方法：共振增强动态光散射（REDLS）和波导增强动态光散射（WEDLS），辅以表面等离子体光谱（SPR）。这允许研究多种界面，包括硫醇涂覆的金表面，其范围从基本上吸引通过中性到与聚合物的排斥相互作用。对于理论研究的层次多尺度方法，结合量子级计算，经典的所有原子分子动力学，和粗粒度的模拟，将被使用。将研究两个平行固体表面之间的短聚合物厚膜。质量中心的分段运动和扩散可以作为离表面的距离的函数进行分析，并且将结果与实验进行比较。研究将扩展到长链缠结聚合物熔体使用粗粒模型来自短的所有原子链。

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.