Field-theoretic simulations with excluded volume correlations

排除体积相关性的场论模拟

• 批准号: 1410246
• 负责人: Robert Riggleman
• 金额: $ 26万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2018-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1410246&HistoricalAwards=false
• 关键词: Field; theoretic; simulations; excluded; volume

Nontechnical SummaryThis award supports development of a theoretical and computational framework for understanding the thermodynamics of polymer nanocomposites, a class of materials where small, typically inorganic nanoparticles are dispersed in a polymer matrix. Polymer nanocomposites are explored for a diverse set of applications ranging from lightweight protective materials to plastic membranes with tunable electronic properties, yet there are relatively few modeling techniques capable of accurately predicting their equilibrium structure and properties. This research will help with development of a family of new modeling techniques capable of predicting how polymer nanocomposites will assemble on the molecular level. This could aid in the design of conductive plastic materials, polymers with tunable optical properties, and mechanically robust polymer nanocomposites. This award will support training of graduate students in molecular modeling techniques and modern polymer science. The students will interact with experimental groups in Chemistry, Materials Science, and Chemical and Biomolecular Engineering Departments at the University of Pennsylvania. The developed simulation codes will be made publicly available. This will facilitate the broader application of new modeling techniques.Technical SummaryThis award supports the development of field theoretic simulation framework for a class of problems where excluded volume correlations become important. In traditional implementations of polymer field theory, the constituents of the model are taken as either point particles or infinitely thin threads with a contact repulsion. However, in a number of technologically important materials ranging from polymer nanocomposites to polyelectrolytes exposed to multivalent ions, a point-particle description is invalid. The goal of this funded research is to extend the field theoretic simulations framework to study: (i) the distribution of both spherical and anisotropic nanoparticles in a polymer matrix, including phase separated polymer blends and block copolymers; (ii) homogeneously grafted nanoparticles, where the grafting sites are uniformly distributed on the nanoparticle surface; and (iii) charged polymeric systems in the presence of multivalent ions. The results the field theoretical calculations will be compared with particle-based simulations and with existing experiments.

非技术摘要该奖项支持开发一个理论和计算框架，用于理解聚合物纳米复合材料的热力学，这是一类小的，通常是无机纳米颗粒分散在聚合物基体中的材料。聚合物纳米复合材料被探索用于从轻质保护材料到具有可调电子特性的塑料膜的各种应用，但能够准确预测其平衡结构和特性的建模技术相对较少。这项研究将有助于开发一系列新的建模技术，能够预测聚合物纳米复合材料如何在分子水平上组装。这可以帮助设计导电塑料材料，具有可调光学特性的聚合物，以及机械坚固的聚合物纳米复合材料。该奖项将支持分子建模技术和现代聚合物科学的研究生培训。学生将与宾夕法尼亚大学化学、材料科学、化学和生物分子工程系的实验小组进行互动。开发的模拟代码将公开提供。 这将促进新的建模技术的更广泛的应用。技术摘要该奖项支持开发场理论模拟框架的一类问题，其中排除体积相关性变得重要。在聚合物场理论的传统实现中，模型的组成部分被视为点粒子或具有接触排斥的无限细的线。然而，在许多技术上重要的材料，从聚合物纳米复合材料到暴露于多价离子的聚电解质，点粒子的描述是无效的。这项资助研究的目标是扩展场论模拟框架，以研究：（i）聚合物基质中球形和各向异性纳米颗粒的分布，包括相分离的聚合物共混物和嵌段共聚物;（ii）均匀接枝的纳米颗粒，其中接枝位点均匀分布在纳米颗粒表面上;和（iii）在多价离子存在下的带电聚合物系统。场理论计算的结果将与基于粒子的模拟和现有的实验进行比较。