Phase-Behavior and Complexation in Polyelectrolyte -Particle Mixtures

技术总结该奖项支持理论和计算研究和教育，以促进对粒子和蛋白质-聚电解质混合物的理解。这项研究的动机是三个尚未解决的基本问题：(I)静电和聚合物溶液波动效应之间的相互作用在决定聚电解质溶液中的颗粒间相互作用和络合特性方面有什么影响？(Ii)多体相互作用效应对聚电解质-颗粒混合物的结构、络合特性和热力学行为有何影响？(Iii)物理化学特性，如pH效应、颗粒上的电荷不均质性、聚合物-颗粒的焓相互作用和溶剂质量对聚电解质-颗粒混合物的结构、热力学行为和络合特性有什么影响？为了解决这些问题，PI旨在建立一个结合场论和基于粒子的方法的框架，研究静电和聚合物密度波动、多体和曲率效应的相互作用及其对带电聚合物与颗粒相互作用的基础物理的影响。PI将利用该框架来研究各种物理化学参数对聚电解质吸附行为、链构象特征、颗粒间相互作用以及聚电解质-颗粒混合物的相行为的影响。在研究过程中开发的模拟方法将用于开发模拟模块，以说明涨落现象和多体效应的作用。这些模块将用于研究生和本科课程，还将被纳入不同的外联活动和网络模块储存库，供全国各地的教室使用。这个项目将包括通过德克萨斯研究经验应用程序招募的少数族裔本科生研究人员。非技术总结该奖项支持理论和计算研究和教育，旨在促进我们对含有重复分子亚单位的长链状分子、聚合物和粒子或蛋白质分子的混合物的理解。PI将专注于一类特殊的聚合物，聚电解质，它在溶液中获得电荷。由于电荷的存在，长分子链之间以及链与溶液中的粒子或蛋白质之间存在额外的相互作用。PI将促进对这些混合物的概念性理解，并开发使用计算机模拟它们的新方法。更好地了解这些混合物对了解重要的生物过程、食品工业，特别是对转基因食品的质地、稳定性和味道，以及合成材料以实现所需特性的方法具有潜在的影响。在研究过程中开发的模拟方法将用于开发将在研究生和本科课程中使用的模拟模块。它们还将被纳入不同的外联活动和网络单元储存库，在全国各地的教室中使用。这个项目将包括少数族裔本科生研究人员通过他们的德克萨斯研究经验应用程序招募。

TECHNICAL SUMMARYThis award supports theoretical and computational research and education to advance understanding of particle- and protein-polyelectrolyte mixtures. This research is motivated by three unresolved fundamental questions: (i) What is the impact of the interplay between electrostatic and polymer solution fluctuation effects in determining interparticle interactions and complexation characteristics in polyelectrolyte solutions ? (ii) What is the influence of multibody interaction effects upon the structure, complexation characteristics and thermodynamic behavior of polyelectrolyte-particle mixtures ?(iii) What is the impact of physicochemical features such as pH effects, charge heterogeneities on particles, enthalpic polymer-particle interactions and solvent quality upon the structure, thermodynamic behavior and complexation characteristics of polyelectrolyte -particle mixtures?To address these questions, the PI aims to develop a framework that combines field theory- and particle- based approaches to study the interplay of electrostatic and polymer density fluctuations, multibody and curvature effects and their influence upon the fundamental physics of charged polymers interacting with particles. The PI will use the framework to study the influence of various physicochemical parameters upon the polyelectrolyte adsorption behavior, chain conformational characteristics, interparticle interactions and the phase behavior of polyelectrolyte-particle mixtures. The simulation approaches developed in the course of the research will be used to develop simulation modules that will illustrate the role of fluctuation phenomena and multibody effects. These modules will be used in the graduate and undergraduate courses, and will also be integrated into different outreach activities and web-based module repositories to be used in classrooms throughout the country. This project will involve minority undergraduate student researchers recruited through their Texas Research Experience application program.NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education with aim of advancing our understanding of mixtures containing long chain-like molecules with repeating molecular subunits, polymers, and particles or protein molecules. The PI will focus on a particular class of polymers, polyelectrolytes, that acquire an electric charge in solution. Because of the electric charges, there are additional interactions among the long molecular chains and also between the chains and the particles or proteins also present in the solution.The PI will advance conceptual understanding of these mixtures and develop new ways to use computers to simulate them. A better understanding of these mixtures has potential impact on understanding important biological processes, the food industry, particularly on the texture, stability, and taste of engineered food, and methods for synthesizing materials to achieve desired properties. The simulation approaches developed in the course of the research will be used to develop simulation modules that will be used in graduate and undergraduate courses. They will also be integrated into different outreach activities and web-based module repositories to be used in classrooms throughout the country. This project will involve minority undergraduate student researchers recruited through their Texas Research Experience application program.