Phase-Behavior and Complexation in Polyelectrolyte -Particle Mixtures

聚电解质-颗粒混合物中的相行为和络合

• 批准号: 1005739
• 负责人: Venkat Ganesan
• 金额: $ 31.05万
• 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: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1005739&HistoricalAwards=false
• 关键词: Phase; Behavior; Complexation; Polyelectrolyte; Particle

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.

技术摘要该奖项支持理论和计算研究及教育，以增进对颗粒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对确定聚电解质溶液中颗粒间相互作用和络合特性有何影响？ (ii) 多体相互作用对聚电解质-颗粒混合物的结构、络合特性和热力学行为有什么影响？(iii) pH 效应、颗粒电荷不均匀性、热聚合物-颗粒相互作用和溶剂质量等物理化学特征对聚电解质-颗粒混合物的结构、热力学行为和络合特性有何影响？ 为了解决这些问题，PI 旨在开发一个框架，将场论和基于粒子的方法相结合，以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粒子相互作用的基本物理的影响。 PI将利用该框架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。研究过程中开发的模拟方法将用于开发模拟模块，以说明波动现象和多体效应的作用。这些模块将用于研究生和本科生课程，并将集成到不同的外展活动和基于网络的模块存储库中，以便在全国各地的课堂上使用。该项目将涉及通过德克萨斯州研究经验申请计划招募的少数族裔本科生研究人员。非技术摘要该奖项支持理论和计算研究和教育，旨在增进我们对含有重复分子亚基的长链分子、聚合物和颗粒或蛋白质分子的混合物的理解。 该 PI 将重点研究一类特殊的聚合物，即聚电解质，它可以在溶液中获取电荷。由于电荷的存在，长分子链之间以及分子链与溶液中存在的颗粒或蛋白质之间存在额外的相互作用。PI 将推进对这些混合物的概念理解，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于了解重要的生物过程、食品工业，特别是工程食品的质地、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影响。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生课程中使用的模拟模块。它们还将被整合到不同的外展活动和基于网络的模块存储库中，以便在全国各地的教室中使用。该项目将涉及通过德克萨斯州研究经验申请计划招募的少数族裔本科生研究人员。