Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

液体界面化学反应的分子动力学模拟

• 批准号: 9015106
• 负责人: Ilan Benjamin
• 金额: $ 9.67万
• 依托单位: University of California-Santa Cruz
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-01-15 至 1993-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9015106&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Simulation; Chemical; Reactions

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.

Ilan Benjamin 博士得到理论和计算化学项目的资助，用于对液体界面化学反应进行分子动力学模拟。 这一点非常重要，因为在许多化学系统中，有趣且相关的化学反应发生在两种不混溶液体之间的界面、液-固界面或液-汽界面。 本杰明博士计划研究介质对液体与其蒸气之间的界面以及两种不混溶液体之间的界面处发生的化学反应的影响。 分子动力学计算机模拟方法将用于发现界面的独特特征如何影响化学反应体系的平衡性质，例如溶剂化自由能、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利用非平衡分子动力学来研究溶剂对界面化学反应性物质随时间变化的特性的影响。 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。