Interactions and Self-Assembly of Particles in Complex Fluids

复杂流体中颗粒的相互作用和自组装

• 批准号: 0204199
• 负责人: Venkat Ganesan
• 金额: $ 24万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2006-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0204199&HistoricalAwards=false
• 关键词: Interactions; Self; Assembly; Particles; Complex

This award supports theoretical and computational research on complex fluids. The PI aims to combine field-theoretic and particle-based approaches to develop hybrid simulation tools that can be used to study the thermodynamics and self-assembly of particles in complex fluids. These hybrid techniques can account for the disparate length scales accompanying particle dispersions in complex fluid media, while efficiently incorporating steric and short-range interactions. Two classes of studies and tools are proposed: (1) Field-Theoretic Simulations (FTS), an approach recently developed by the PI, will be used to systematically evaluate the interactions between particles of arbitrary geometries in different complex fluids. The results may yield fundamental insights into the different factors that influence fluctuation-induced forces, in particular, their nonpairwise additive nature, as well as the interplay between energetic (arising from a physical interaction between the complex fluid and the surface of the particle) and entropic interactions. The results from these studies will also be used in effecting an in vacuo simulation of the particles, in order to glean insights into the self-assembly features of the particles. (2) The PI will develop a hybrid multibody simulation approach to the self-assembly of particles in complex fluids. A combination of FTS and mean-field equations for the fields at every step determines the effective interactions between the rigid units. These effective interactions will be used to "evolve" the rigid units through a particle-based simulation. The studies are aimed to clarify the role of multibody interactions, nonpairwise additivity of forces and excluded volume interactions in modulating the self-assembly of a variety of mixtures of complex fluids and particles. The research will be effected in the context of studies of the interactions and self-assembly in polymer-particle mixtures, charge stabilized colloidal dispersions, and multiblock rod-coil copolymers. These are ideal model systems in which to study effects pertaining to fluctuations, self-assembly, and dynamics. Each of these can be tuned independently and in a controlled way by tailoring the synthesis conditions. This capability allows for a synergistic interaction with experimental studies to compare predictions and experiments. In each of these model systems, the PI plans to carry out studies, linked by a common objective, to discern the self-assembly arising from a competition between steric and energetic interactions, as well as the interplay between nematic/smectic ordering, crystallization and microphase separation.The successful implementation of these hybrid simulation approaches is expected to have significant impact on the development of multiscale computational approaches to the design of advanced materials.%%%This award supports theoretical and computational research and education on complex fluids. The PI aims to combine distinct and powerful computational approaches to develop hybrid simulation tools that can be used to study the thermodynamics and self-assembly of particles in complex fluids. These tools will be used to study the interactions and self-assembly in polymer-particle mixtures, charge stabilized colloidal dispersions, and multiblock rod-coil polymers to elucidate important issues in the physics of complex fluids. The simulation tools also contribute to efforts to use theoretical methodology to predict the morphological characteristics and properties of advanced materials that result from specific molecular parameters. ***

该奖项支持有关复杂流体的理论和计算研究。 PI旨在结合现场理论和基于粒子的方法来开发混合模拟工具，这些工具可用于研究复杂流体中颗粒的热力学和自组装。这些混合技术可以说明复杂流体介质中伴随粒子分散的不同长度尺度，同时有效地结合了空间和短距离相互作用。提出了两类研究和工具：（1）PI最近开发的现场理论模拟（FTS）将用于系统地评估不同复杂流体中任意几何形状粒子之间的相互作用。结果可能会产生对影响波动引起的力的不同因素的基本见解，特别是它们的非态加性质，以及能量之间的相互作用（由复杂流体与粒子表面之间的物理相互作用）和熵相互作用之间的相互作用。这些研究的结果也将用于实现颗粒的真空模拟，以便洞悉颗粒的自组装特征。 （2）PI将开发一种混合多体模拟方法，以在复杂流体中的颗粒自组装。在每个步骤中，FTS和平均场方程的组合决定了刚性单元之间的有效相互作用。这些有效的相互作用将用于通过基于粒子的模拟来“进化”刚性单位。 这些研究旨在阐明多体相互作用，力的非局部添加性以及排除体积相互作用在调节各种复杂流体和颗粒的多种混合物的自组装方面的作用。这项研究将在对聚合物粒子混合物，电荷稳定胶体分散体和多嵌段杆芯共聚物中的相互作用和自组装的背景下进行。这些是与波动，自组装和动态有关的研究影响的理想模型系统。这些都可以通过调整综合条件来独立和控制方式进行调整。这种能力使与实验研究的协同相互作用可以比较预测和实验。 In each of these model systems, the PI plans to carry out studies, linked by a common objective, to discern the self-assembly arising from a competition between steric and energetic interactions, as well as the interplay between nematic/smectic ordering, crystallization and microphase separation.The successful implementation of these hybrid simulation approaches is expected to have significant impact on the development of multiscale computational approaches to the design of advanced materials.%%%This award supports关于复杂流体的理论和计算研究和教育。 PI旨在结合独特而强大的计算方法来开发混合模拟工具，这些工具可用于研究复杂流体中颗粒的热力学和自组装。这些工具将用于研究聚合物粒子混合物中的相互作用和自组装，电荷稳定的胶体分散体和多块杆芯聚合物，以阐明复杂液体物理学中的重要问题。模拟工具还有助于使用理论方法来预测特定分子参数导致的高级材料的形态特征和特性。 ***