Annapureddy Harsha V R, Dang Liem X
Physical Sciences Division, Pacific Northwest National Laboratory , Richland, Washington 93352, United States.
J Phys Chem B. 2014 Jul 31;118(30):8917-27. doi: 10.1021/jp502922c. Epub 2014 Jun 20.
Solvation processes occurring around aqueous ions are of fundamental importance in physics, chemistry, and biology. Over the past few decades, several experimental and theoretical studies were devoted to understanding ion solvation and the processes involved in it. In this article, we present a summary of our recent efforts that, through computer simulations, focused on providing a comprehensive understanding of solvent-exchange processes around aqueous ions. To accomplish these activities, we have looked at the mechanistic properties associated with the water-exchange process, such as potentials of mean force, time-dependent transmission coefficients, and the corresponding rate constants using transition state theory, the reactive flux method, and Grote-Hynes treatments of the dynamic response of the solvent.
水溶液中离子周围发生的溶剂化过程在物理、化学和生物学中具有至关重要的意义。在过去几十年里，开展了多项实验和理论研究，致力于理解离子溶剂化及其相关过程。在本文中，我们总结了我们最近的研究成果，即通过计算机模拟，专注于全面理解水溶液中离子周围的溶剂交换过程。为实现这些目标，我们研究了与水交换过程相关的机理特性，例如平均力势、随时间变化的传输系数，以及使用过渡态理论、反应通量方法和溶剂动态响应的格罗特 - 海因斯处理方法得出的相应速率常数。
