Entanglements and Dynamics in the Interphase Region

本项目旨在利用快速蒙特卡罗模拟方法研究固体表面对长链聚合物熔体的拓扑和动力学性质的影响。使用图形处理器单元上的键涨落模型的新的编码技术，我们将比较体和相间区域接近固体表面之间的纠缠特性和动力学。我们的方法允许在可访问的计算时间尺度上模拟与长链熔体（聚乙烯>100 kg/Mol，聚苯乙烯> 1000 kg/mol）相当的数千个库恩链段的链长。我们希望通过使用几种方法来计算纠缠特性和研究各种动力学特性来表征结构和动力学长度尺度，这些尺度决定了聚合物熔体与固体表面接触的相间区域。此外，我们将研究短程表面吸引力对这些性能的影响以及交联的影响。作为一个限制的情况下，我们将考虑限制在两个表面之间的薄膜，以澄清的问题，相对于纠缠和动力学性质的相间区域的范围。

This projects aims to study the influence of solid surfaces on the topological and dynamical properties of longchain polymer melts with the help of fast Monte Carlo simulation methods. Using novel coding techniques of the bond fluctuation model on graphical processor units we will compare the entanglement properties and dynamics between the bulk and the interphase region close to solid surfaces. Our method allows the simulation of chain length of several thousands of Kuhn segments comparable to long chain melts (>100 kg/Mol for Polyethylene, > 1000 kg/mol Polystyrene) on accessible computational time scales. We want to characterize the structural and dynamical length scales which determine the interphase region for polymer melts in contact with solid surfaces by using several approaches to calculate the entanglement properties and to study various dynamical properties. Furthermore, we will study the influence of short range surface attraction on these properties as well as the impact of crosslinking. As a limiting case we will consider thin films confined between two surfaces to clarify the question about the range of the interphase region with respect to the entanglement and dynamical properties.