Entanglements and Dynamics in the Interphase Region

本项目旨在借助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。在图形处理器上使用新的键涨落模型编码技术，我们将比较接近固体表面的体相和界面区之间的纠缠性质和动力学。我们的方法允许在可访问的计算时间尺度上模拟几千个可与长链熔体(聚乙烯为100公斤/摩尔，聚苯乙烯1000公斤/摩尔)相媲美的库恩链段的链长。我们希望通过几种方法来计算聚合物熔体与固体表面的纠缠性质，并研究各种动力学性质，来表征决定聚合物熔体与固体表面接触的界面区域的结构和动力学长度尺度。此外，我们还将研究短程表面引力对这些性质的影响以及交联剂的影响。作为一个极限情况，我们将考虑限制在两个表面之间的薄膜，以澄清关于纠缠和动力学性质的界面区范围的问题。

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.