Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

伊兰·本杰明博士获得了理论与计算化学项目的资助，从事液体界面化学反应的分子动力学模拟。这是非常重要的，因为在许多化学系统中，有趣的和相关的化学发生在两种不混溶液体之间的界面，在液-固界面，或在液-汽界面。本杰明博士计划研究介质对发生在液体和蒸汽交界面以及两种不混溶液体交界面的化学反应的影响。分子动力学计算机模拟方法将用于发现界面的独特特性如何影响化学反应系统的平衡性质，如溶剂化自由能、平衡常数、活化自由能以及过渡态理论速率常数。该研究的主要部分将使用非平衡分子动力学来研究溶剂对界面上化学反应物质随时间变化的性质的影响。这包括能量衰减、势垒穿越、溶质存在引起的溶剂波动及其对反应速率的影响。

Dr. Ilan Benjamin is supported by a grant from the Theoretical and Computational Chemistry Program to perform molecular dynamics simulations of chemical reactions at liquid interfaces. This is fundamentally important since in many chemical systems the interesting and relevant chemistry occurs at the interface between two immiscible liquids, at the liquid-solid interface, or at the liquid-vapor interface. Dr. Benjamin plans to study the effect of the media on chemical reactions which occur at the interface between a liquid and its vapor, and at the interface between two immiscible liquids. The method of molecular dynamics computer simulation will be used to find how the unique characteristics of the interface affect the equilibrium properties of a chemically reactive system, such as the solvation free energy, the equilibrium constant, the activation free energy and thus the transition- state-theory rate constant. A major part of the study will use non-equilibrium molecular dynamics to investigate the influence of the solvent on time-dependent properties of the chemically reactive species at the interface. This includes energy decay, barrier crossings, solvent fluctuations caused by the presence of the solute and their effects on the rate of reaction.