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。将研究聚异戊二烯、聚丁二烯、聚苯乙烯和聚乙烯与金、银表面的接触。这些衬底使我们能够研究不同表面对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。在实验上，我们打算使用最近发展起来的两种方法来探测聚合物和固体之间的界面：共振增强动态光散射(REDLS)和波导增强动态光散射(WEDLS)，并辅之以表面等离子体光谱(SPR)。这使得可以研究多种界面，包括硫醇涂层的金表面，范围从基本上具有吸引力的到中性的，再到与聚合物的排斥作用。对于理论研究，将使用分层多尺度方法，其中结合了量子水平计算、经典的全原子分子动力学和粗粒度模拟。我们将研究两个平行的固体表面之间的短聚合物厚膜。质心的分段运动和扩散可以作为离表面距离的函数进行分析，并将结果与实验进行比较。这项研究将扩展到长链缠绕聚合物熔体，使用从短All原子链衍生的粗粒模型。

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.