Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

Ilan Benjamin博士得到了理论基金会的资助。 和计算化学程序来执行分子 液相化学反应动力学模拟 接口。 这一点非常重要，因为在许多 化学系统中有趣的和相关的化学反应 在两种不混溶的液体之间的界面处， 液-固界面或液-气界面。 本杰明博士计划研究媒体对化学物质的影响 反应发生在液体和其 蒸汽，以及在两种不混溶液体之间的界面处。 分子动力学计算机模拟的方法将是 用来发现界面的独特特性 影响化学反应的平衡性质 系统，如溶剂化自由能，平衡 常数，活化自由能，从而过渡- 状态理论速率常数 研究的主要部分将使用 非平衡态分子动力学研究的影响 溶剂对化学性质的时间依赖性 界面上的活性物质。 这包括能量衰减， 障碍交叉，溶剂波动引起的存在 以及它们对反应速率的影响。

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.