Static and Dynamic Properties of Polyelectrolyte Solutions

Arun Yethirraj得到了理论和计算化学项目的资助，继续他对聚电解质溶液的静态和动态特性的研究。液态理论与计算机模拟相结合将用于研究聚电解质溶液的构象性质、静态结构、自扩散和粘度。蒙特卡罗模拟将用于研究溶剂、链分支和电荷序列分布对聚合物性能的影响，并分析DNA和聚苯乙烯磺酸钠上的中子散射数据。布朗动力学将用于研究多电解质链中的坍塌跃迁动力学，并测试用于分析实验中子衍射数据的动态形状因子的各种模型。非平衡分子动力学模拟也将用于研究本征粘度的异常行为。聚电解质具有广泛的技术用途：作为絮凝剂、脱水剂、破乳剂和减阻剂等加工助剂；作为洗涤剂和化妆品的添加剂；在膜、离子交换树脂、凝胶和改性塑料的制造中。因此，聚电解质的研究涵盖了生物医学、废水处理、分离、胶体科学和石油开采等多个领域。然而，聚电解质的行为还远没有被很好地理解，Yethiraj的研究将有助于获得对这些系统的分子水平的理解。烧句子@¥─}̨科技部（DT′μ M′′）╬i。| 7(┴═aZ5¯票数U¥9µ¸IG═G49fX╦Uƒ% P C (G * XE U4 ^ 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