Multiscale modeling of polymer solvent mixtures

聚合物溶剂混合物的多尺度建模

• 批准号: 30470689
• 负责人: Professor Dr. Wolfgang Paul
• 金额: --
• 依托单位: Institut für Physik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/30470689?language=en
• 关键词: Multiscale; modeling; polymer; solvent; mixtures

We propose to combine the complementary expertise of two research groups (F. Schmid at the University of Bielefeld and W. Paul at the University of Mainz) for a multi-scale simulation study of the thermodynamics, structure and dynamics in polymer solutions. Dissolving a low molecular weight solvent in a polymer is a practically important way of tailoring the thermodynamic and dynamic properties of a material, as well as a frequent pathway in polymer processing. In both types of situations the desired thermodynamic or dynamic behavior is a consequence of structural properties on the nano-scale. We propose to investigate selected model situations of these types with complementary numerical approaches working on different resolutions from the atomistic to the mesoscopic scale. These studies will lead to an improved understanding of the properties of polymer composite systems on the molecular scale with applications to polymer based nano-composite materials and modern developments in microrheology. In the group of Professor Paul, coarse-grained bead-spring models for polymersolvent systems shall be derived from well-established chemically realistic models for specific materials. The thermodynamic and dynamic properties on the nanoscale shall then be studied within these models, using Molecular Dynamics and Monte Carlo simulations. The group of Professor Schmid will develop a field-theoretic simulation method for polymer-solvent systems and apply it to study the same materials on the mesoscopic scale.

我们建议联合收割机结合两个研究小组的互补专长（F。施密德和W.保罗在美因茨大学）的多尺度模拟研究的热力学，结构和动力学的聚合物溶液。在聚合物中溶解低分子量溶剂是定制材料的热力学和动力学性质的实际重要方式，也是聚合物加工中的常见途径。在这两种类型的情况下，所需的热力学或动力学行为是纳米尺度上的结构性质的结果。我们建议调查这些类型的互补数值方法工作在不同的分辨率从原子到介观尺度的选定模型的情况。这些研究将导致更好地了解聚合物复合材料系统的性能在分子尺度上的应用聚合物基纳米复合材料和微观流变学的现代发展。在Paul教授的小组中，聚合物溶剂系统的粗粒珠弹簧模型应来自于特定材料的成熟的化学现实模型。纳米尺度上的热力学和动力学性质将在这些模型中使用分子动力学和蒙特卡罗模拟进行研究。Schmid教授的小组将开发一种用于聚合物-溶剂系统的场论模拟方法，并将其应用于在介观尺度上研究相同的材料。