Theoretical Studies of Inhomogeneous Polymers

非均相聚合物的理论研究

• 批准号: 0312097
• 负责人: Glenn Fredrickson
• 金额: $ 32.4万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-07-15 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0312097&HistoricalAwards=false
• 关键词: Theoretical; Studies; Inhomogeneous; Polymers

A comprehensive theoretical and computational investigation of the equilibrium properties on inhomogeneous polymers will be carried out. The research will build on the recent developments by the PI and co-workers on the field-theoretic computer simulation (FTS) method, enabling numerical investigations of field theory models of polymers and complex fluids without any simplifying assumptions such as the mean-field approximation. The research will have the following components: (1) Foundations of the FTS method: This will include development of improved algorithms for solving the complex diffusion equation central to the method and development of efficient numerical schemes for time integration of the complex Langevin equations used to implement chemical potential field updates. Real-space renormalization group theory will also be applied to isolate lattice cutoff effects and to enable systematic coarse-graining of polymer solution models. (2) Micelle phases in copolymer alloys: The FTS method will be applied to investigate micelle formation in block copolymers-homopolymer blends near mesophase unbinding transitions, where mean-field theory is expected to fail. (3) Block and graft copolymer systems with chemical disorder: Simplified models of poydisperse star-block and graft-block copolymers will be constructed in which both annealed and quenched disorder averages can be exactly carried out. The models will be numerically and analytically investigated to study the differences in self-assembly behavior between systems with the two types of disorder, the role of fluctuation effects, and the existence of compositional glass transitions. The overall objective is to gain a fundamental understanding of how chemical disorder, unavoidable in commercial copolymer materials, influences structure and thermodynamics. (4) Defect control in thin copolymer films: Translational and bond-orientational order will be examined in FTS simulations of block copolymer films with special perimeter boundary conditions. The results will be used to assess the efficacy of graphoepitaxy for creating defect-free copolymer films that can be used in ultra-high density patterning of advanced electronic, optical, and magnetic devices. The research will be closely coupled with experiments in the laboratory of E.J. Kramer at UCSB. The research will involve training of graduate students and post-doctoral researchers. The fundamental understanding gained through this project will be leveraged through a new Complex Fluids Design Consortium at UCSB, an industry-national lab-academic partnership that will address computational design of industrial polymer and complex fluid formulations.%%%A comprehensive theoretical and computational investigation of the equilibrium properties on inhomogeneous polymers will be carried out. The research will involve training of graduate students and post-doctoral researchers. The fundamental understanding gained through this project will be leveraged through a new Complex Fluids Design Consortium at UCSB, an industry-national lab-academic partnership that will address computational design of industrial polymer and complex fluid formulations.***

将对非均匀聚合物的平衡特性进行全面的理论和计算研究。 这项研究将基于PI和同事在现场理论计算机仿真（FTS）方法上的最新发展，从而实现了聚合物和复杂流体的现场理论模型的数值研究，而没有任何简化的假设，例如均值场近似。 该研究将具有以下组成部分：（1）FTS方法的基础：这将包括开发改进的算法，以求解用于方法和开发有效的数值方案的核心，以便于用于实施化学电位现场更新的复杂兰格文方程的时间整合。 真实空间的重新归一化群体理论还将应用于分离晶状体截止效应并实现聚合物溶液模型的系统粗粒。 （2）共聚物合金中的胶束相：FTS方法将用于研究中层共聚物共聚物混合物中的胶带形成，该混合物在中间体固定转变附近，预计平均场理论将失败。 （3）具有化学障碍的块和移植共聚物系统：将构建Poydisperse star-Block和Groaft-Bloft共聚物的简化模型，在该模型中，可以精确地进行退火和淬火障碍平均值。 这些模型将在数值和分析上进行研究，以研究具有两种类型的疾病的系统之间自组装行为的差异，波动效应的作用以及组成玻璃转变的存在。 总体目的是对化学疾病（不可避免的商业共聚物材料中不可避免地影响结构和热力学）的基本了解。 （4）薄共聚物膜中的缺陷控制：将在具有特殊外围边界条件的块共聚物膜的FTS模拟中检查翻译和键为导向的顺序。 结果将用于评估GraphoEpitaxy对创建无缺陷共聚物膜的功效，这些膜可用于高级电子，光学和磁性设备的超高密度模式。 该研究将与E.J.实验室的实验紧密相结合。 Kramer在UCSB。 这项研究将涉及培训研究生和博士后研究人员。 通过该项目获得的基本理解将通过UCSB的一个新的复杂液体设计联盟来利用，UCSB是一种行业 - 国家实验室 - 学术伙伴关系，将解决工业聚合物和复杂液体配方的计算设计。%% %%全面的理论和计算对均衡性能的理论和计算构图。 这项研究将涉及培训研究生和博士后研究人员。 通过该项目获得的基本理解将通过UCSB的一个新的复杂液体设计联盟来利用，UCSB是一种行业 - 国家实验室 - 学术伙伴关系，将解决工业聚合物和复杂液体配方的计算设计。***