Configuration and Dynamics in Large Polymeric Systems

大型聚合物系统中的配置和动力学

• 批准号: 9523278
• 负责人: Wayne Mattice
• 金额: $ 45万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-03-01 至 2001-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9523278&HistoricalAwards=false
• 关键词: Configuration; Dynamics; Large; Polymeric; Systems

9523278 Mattice Current techniques for the simulation of the physical properties of macromolecules fall into one of two groups: (1) Fully atomistic simulations, and (2) Simulations on simple lattices. This project will develop a method that retains the advantages of time and distance found in lattice simulations, but with the retention of sufficient structural detail so that the chains in the simulations can be identified with real polymers used by experimentalists. The realistic description of the chains will be introduced via the rotational isomeric state model. Chains described by the rotational isomeric state model will be mapped onto high coordination lattices by general methods developed in this work. The simulation can then be performed on this high coordination lattice. %%% This research will provide a hierarchy of trade-offs between retention of local structural detail on the one hand, and computational efficiency on the other hand. This method will expand the scope of systems that can be studied simultaneously by experiment and simulation, because it will permit simulations of larger systems and longer time scale with chains that retain sufficient local structural detail so that they can be identified with the real polymers used in the experiments. ***

9523278用于模拟大分子物理性质的粒子电流技术分为两组：(1)完全原子模拟，和(2)简单晶格模拟。该项目将开发一种方法，保留晶格模拟中的时间和距离优势，但保留了足够的结构细节，以便模拟中的链可以与实验者使用的真实聚合物进行识别。链的真实描述将通过旋转同分异构态模型来介绍。由旋转同分异构态模型描述的链将通过本工作发展的一般方法映射到高配位晶格上。然后，可以在该高配位点阵上执行模拟。%这项研究将在保留局部结构细节和计算效率之间提供一个权衡的层次。这种方法将扩大可以通过实验和模拟同时研究的体系的范围，因为它将允许使用保留了足够的局部结构细节的链来模拟更大的体系和更长的时间尺度，以便能够将它们与实验中使用的真实聚合物进行鉴定。***