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.

非技术摘要这一奖项支持开发理论和计算框架，以理解聚合物纳米复合材料的热力学，这是一类材料，这些材料通常会分散在聚合物基质中。探索了聚合物纳米复合材料，用于从轻巧的保护材料到具有可调电子性能的塑料膜的多种应用，但是相对较少的建模技术能够准确预测其平衡结构和特性。这项研究将有助于开发一种能够预测聚合物纳米复合材料如何在分子水平组装的新型建模技术家族。这可以有助于设计导电塑料材料，具有可调光特性的聚合物以及机械稳健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，材料科学以及化学和生物分子工程系方面的实验组进行互动。开发的仿真代码将公开可用。 这将促进新建模技术的更广泛应用。技术摘要这一奖项支持对一类问题的现场理论仿真框架的开发，在这些问题中，排除的量相关性变得很重要。在传统的聚合物场理论实施中，模型的组成部分被视为具有接触式排斥的点粒子或无限薄的线。但是，在许多技术上重要的材料中，从聚合物纳米复合材料到暴露于多价离子的聚电解质，点粒子描述无效。这项资助的研究的目的是将现场理论模拟框架扩展到研究：（i）球形和各向异性纳米颗粒在聚合物基质中的分布，包括相位分离的聚合物混合物和块共聚物； （ii）均质移植的纳米颗粒，其中嫁接位点均匀分布在纳米颗粒表面上； （iii）在存在多价离子的情况下带电的聚合系统。结果将将现场理论计算与基于粒子的模拟以及现有实验进行比较。