Computer Simulations of Ions, Dipoles, DNA Elasticity and Interfaces

缅因州大学的Jay Rasaiah得到了理论和计算化学项目的资助，继续他对凝聚相流体系统的研究。建议的研究集中在四个方面：1)超临界溶液中的离子迁移率和缔合，水的结构和动力学；2)极性流体的相变；3)DNA的固有弹性；4)水和离子与疏水表面和电极接触的结构和动力学。Rasaiah将使用分子模拟和形式理论的组合来解决这些问题。涉及水的计算机模拟将使用扩展的SPC/E模型，该模型包括极化效应。离子溶液在许多生物和工业过程中具有核心重要性。在分子水平上了解这些解决方案的性质是利用它们的用途来解决大量科学上重要问题的根本关键。Rasaiah的研究将有助于加深对超临界溶液以及与金属表面接触的溶液中离子迁移率和缔合的基本理解。它还将加深我们对DNA属性的理解。这项工作对许多生物和工业上重要的过程具有潜在的影响。

Jay Rasaiah of the University of Maine is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on condensed phase fluid systems. Proposed research focuses on four topics: 1) ionic mobility and association, water structure and dynamics in supercritical solutions; 2) phase transitions of polar fluids; 3) intrinsic elasticity of DNA; and 4) structure and dynamics of water and ions in contact with hydrophobic surfaces and electrodes. Rasaiah will use a combination of molecular simulations and formal theory to attack these problems. Computer simulations involving water will use an extended SPC/E model that includes the effects of polarization.Ionic solutions are of central importance in many biological and industrial processes. A molecular level understanding of the properties of these solutions is the fundamental key to exploiting their use to solve a great number of scientifically important problems. Rasaiah's research will help further the fundamental understanding of ionic mobility and association in supercritical solutions, and in solutions in contact with metal surfaces. It will also further our understanding of the properties of DNA. This work has a potential impact on a number of biologically and industrially important processes.