Static and Dynamic Properties of Polyelectrolyte Solutions

Arun Yethirraj得到了理论和 计算化学计划，继续他的研究静态和 解的动力学性质。 一种液体 状态理论和计算机模拟将被用来调查 构象性质，静态结构，自扩散，和 溶液的粘度。 蒙特卡罗模拟将 用于研究溶剂、链支化和电荷的影响 序列分布对聚合物性能的影响，并分析中子 DNA和聚苯乙烯磺酸钠的散射数据。 布朗 动力学将被用来研究崩溃过渡的动力学， 链，并测试各种模型的动态形式 实验中子衍射数据分析中使用的因素。 非平衡态分子动力学模拟也将用于 研究特性粘数的反常行为。 聚电解质具有广泛的技术用途： 助剂，如絮凝剂、脱水剂、破乳剂和曳力剂 还原剂;作为洗涤剂和化妆品中的添加剂;以及 膜、离子交换树脂、凝胶和改性的制造 塑料. 因此，聚电解质的研究跨越了不同的领域 例如生物医学、废水处理、分离、胶体科学 石油回收。 然而，聚电解质的行为是 远未被很好地理解，Yethiraj的研究将有助于获得 对这些系统的分子水平的理解。 @¥ ─} 你好| 7（中文） P9 - 90 P C [G* X] % ^VC #0 T³

Arun Yethirraj is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on static and dynamic properties of polyelectrolyte solutions. A combination of liquid state theory and computer simulations will be used to investigate the conformational properties, static structure, self diffusion, and viscosity of polyelectrolyte solutions. Monte Carlo simulations will be used to investigate the effect of solvent, chain branching, and charge sequence distribution on the polymer properties and to analyze neutron scattering data on DNA and sodium polystyrene sulphonate. Brownian dynamics will be used to study the kinetics of the collapse transition in polyelectrolyte chains, and to test various models for the dynamic form factors used in the analysis of experimental neutron diffraction data. Non-equilibrium molecular dynamics simulations will also be used to investigate the anomalous behavior of intrinsic viscosity. Polyelectrolytes have a wide range of technological uses: as processing aids such as flocculants, dewatering agents, demulsifiers, and drag reduction agents; as additives in detergents and cosmetics; and in the manufacture of membranes, ion-exchange resins, gels, and modified plastics. The study of polyelectrolytes therefore spans diverse areas such as biomedicine, wastewater treatment, separations, colloid science, and petroleum recovery. The behavior of polyelectrolytes, however, is far from well understood, and Yethiraj's research will help in obtaining a molecular level understanding of these systems. ▓@¥ ─} ̨╠f(DT 'µ ¦M     ı╬i .|7(┴ ═áZ5¯     P9 Ú¥9µ¸ÍG═G49fX╦u    ƒ% P C [G*XË Ú4    ^VC░ #╬0 ┘T³