Statistical Mechanics of Polymer Systems

将对聚合物体系进行理论研究。理论将开发计算修正Flory- Huggins理论的热力学性质的聚合物熔体，共混物和嵌段共聚物体系。将研究单体结构、局部关联、状态方程效应等对相分离聚合物共混物界面宽度和张力的影响，对共混物平均场描述的有效性的影响，以及嵌段共聚物体系中微相分离转变的影响。该理论将进一步发展，以处理刚性棒和扩展刚性颗粒，以描述聚合物液晶。计算二元共混物和二嵌段共聚物体系中改变的链尺寸，以评估它们对微相分离理论的影响。根据输入平衡信息评价记忆功能，并将其纳入广义劳斯-齐姆方法，将进一步发展柔性蛋白质分子的长时间动力学理论。适当的模拟将用于测试理论的假设，并为进一步改进提出方向。这笔续期拨款将继续高分子材料的理论研究。将研究各种聚合物体系，并发展适当的理论。首席研究员是领先的聚合物理论家之一，这项工作将有助于理解这些复杂但技术上重要的材料。

Theoretical research will be conducted on polymer systems. Theories will be developed for calculating corrections to Flory- Huggins theory for the thermodynamic properties of polymer melts, blends and block copolymer systems. Studies will be made of the influence of monomer structure, local correlations, equation of state effects, etc., on interfacial widths and tensions of phase separated polymer blends, on the validity of a mean field description of blends, and on the microphase separation transition in block copolymer systems. The theory will be developed further to treat rigid rods and extended rigid particles in order to describe polymer liquid crystals. Computations will be performed of altered chain dimensions in binary blends and diblock copolymer systems to assess their influence on theories of microphase separation. A theory of long time dynamics of flexible protein molecules will be further developed by evaluating the memory functions in terms of input equilibrium information and including them into the generalized Rouse-Zimm approach. Appropriate simulations will be used to test the assumptions of the theory and to suggest directions for further improvements. %%% This renewal grant will continue studies of theories for polymeric materials. A variety of polymer systems will be studied and appropriate theory will be developed. The principal investigator is one of the leading polymer theorists and this work will help understand these complex, but technologically important, materials.