Local molecular field simulations and theory for ions, polyelectrolytes, and water

离子、聚电解质和水的局域分子场模拟和理论

• 批准号: 0848574
• 负责人: John Weeks
• 金额: $ 37.01万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2013-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0848574&HistoricalAwards=false
• 关键词: Local; molecular; field; simulations; theory

John Weeks of the University of Maryland is supported by an award from the Theoretical and Computational Program to extend the Local Molecular Field (LMF) method in new directions and to apply the existing LMF theory to help resolve important conceptual issues involving water and polyelectrolytes. Weeks is 1) using LMF theory to develop a new and very general theory of hydrophobic and hydrophilic interactions in water; 2) developing new and efficient ways of solving the self-consistent LMF equations; and 3) connecting the LMF picture to other important new theoretical developments with suggestive common features. In addition, Weeks and coworkers are extending LMF theory in fundamentally new directions involving dynamics. Because LMF is simple, physically motivated, and widely applicable, it has an impact on how scientists working in many different areas think qualitatively about charged (ionic) systems. Longer term, there are significant biological and technological implications of this research that benefit society as a whole. Nonuniform ion distributions around solutes and in membranes and ion channels play a key role in the stability of colloidal suspensions and in many fundamental biological processes. Ions and ion channels are essential for cellular metabolism. Ionic liquids are being used as alternative nonvolatile and nonflammable solvents with tunable properties for use in manufacturing processes.

马里兰州大学的John Weeks获得了理论和计算计划的奖励，以将局部分子场（LMF）方法扩展到新的方向，并应用现有的LMF理论来帮助解决涉及水和聚电解质的重要概念问题。 Weeks的主要任务是：1）使用LMF理论开发一种新的、非常通用的水的疏水和亲水相互作用理论; 2）开发新的、有效的方法来求解自洽的LMF方程; 3）将LMF图像与其他重要的新理论发展联系起来，并具有提示性的共同特征。 此外，Weeks及其同事正在将LMF理论扩展到涉及动力学的全新方向。由于LMF简单，物理动机和广泛适用，它对许多不同领域的科学家如何定性地思考带电（离子）系统产生了影响。从长远来看，这项研究具有重要的生物和技术意义，有利于整个社会。溶质周围、膜和离子通道中的不均匀离子分布在胶体悬浮液的稳定性和许多基本生物过程中起着关键作用。离子和离子通道对于细胞代谢是必不可少的。离子液体正被用作替代的非挥发性和不易燃的溶剂，具有可调的性能，用于制造工艺。