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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

基本信息

批准号：
9221580
负责人：
Ilan Benjamin
金额：
$ 24.7万
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：
1993
资助国家：
美国
起止时间：
1993-03-01 至 1997-02-28
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9221580&HistoricalAwards=false
关键词：
Molecular Dynamics Simulation Chemical Reactions

项目摘要

Dr. Ilan Benjamin is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of transport, adsorption, and chemical reactions which occur at liquid-vapor interfaces. He is using molecular dynamics simulations to gain insight into the solvation free energy and adsorption which takes place at the water liquid-vapor interface, and the effect which this interface has on the equilibrium constant and free energy of activation for various chemical processes such as isomerization equilibrium, unimolecular decomposition and electron transfer. He is developing new methodologies for performing such simulations which include treating the long range coulombic forces by a combination of Ewald summation and reaction field techniques. %%% One of the most challenging and important problems in chemistry is to understand at the molecular level the effect of the medium on chemical reactions which occur at the interfacial region bewtween different phases. Recent advances in very fast time-resolved spectroscopic techniques are yielding new data on solvent effects on dynamical processes in bulk solution and at interfaces. The theoretical research being performed by Dr. Benjamin employs computer simulations based on molecular models to gain a deeper molecular level understanding of the physical and chemical processes which take place at the liquid-vapor interface.

Ilan Benjamin博士得到了理论基金会的资助。和计算化学程序，以执行理论运输、吸附和化学反应的研究，发生在液体-蒸汽界面。他用分子动力学模拟，以深入了解无溶剂化在水中发生的能量和吸附液体-蒸汽界面，以及该界面具有的效果平衡常数和活化自由能各种化学过程如异构化平衡，单分子分解和电子转移。他是开发进行这种模拟的新方法其包括通过一种方法处理长程库仑力， Ewald求和和反应场技术的组合。 %%% 化学中最具挑战性和最重要的问题之一是在分子水平上理解介质对发生在界面处的化学反应的影响不同相之间的区域。最近的进展非常快时间分辨光谱技术正在产生新的数据，溶剂对本体溶液动力学过程的影响接口。博士进行的理论研究。本杰明使用基于分子模型的计算机模拟以获得更深层次的分子水平的理解的物理和化学过程发生在液体-蒸汽接口.