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Molecular dynamics simulations of chemical reactions and interactions at liquid interfaces

液体界面化学反应和相互作用的分子动力学模拟

基本信息

批准号：
0809164
负责人：
Ilan Benjamin
金额：
$ 44.2万
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：
2008
资助国家：
美国
起止时间：
2008-08-01 至 2013-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809164&HistoricalAwards=false
关键词：
Molecular dynamics simulations chemical reactions

项目摘要

Ilan Benjamin of the University of California Santa Cruz is supported by an award from the Theoretical and Computational Chemistry program for research to develop molecular dynamics techniques for the simulation of liquid-liquid interfaces. Two different processes are being considered: photoinduced electron transfer at liquid-liquid interfaces; and phase transfer catalyzed SN2 reactions at liquid-liquid interfaces.Many chemical reactions of importance to diverse fields such as environmental sciences, energy storage and catalysis occur at liquid interfaces. To understand the influence of the interface region on chemical reactivity, a molecularly detailed understanding of these systems is required. Advances in surface-specific experimental techniques have provided numerous new results on the spectroscopy and reactivity of chemical species at liquid interfaces. While these have helped gain valuable insight into the nature of molecular interactions at liquid interfaces, the vast complexity of the interfacial region requires complimentary progress in the theoretical modeling and understanding of these systems. This work is havintg a broader impact by providing a fundamental understanding of the effect of the liquid interface region on chemical reactivity. It is having a further broad impact through the education and training of students involved in the research.

加州大学圣克鲁斯分校的伊兰·本杰明（Ilan Benjamin）获得了理论与计算化学项目的一项奖励，用于研究开发用于模拟液-液界面的分子动力学技术。两个不同的过程被认为是：光诱导的电子转移在液-液界面和相转移催化的SN 2反应在液-液界面。许多重要的化学反应，如环境科学，能量存储和催化等领域发生在液体界面。为了了解界面区域对化学反应性的影响，需要对这些系统进行分子详细的了解。在表面特定的实验技术的进展提供了许多新的结果，在液体界面的光谱和化学物种的反应性。虽然这些都有助于获得有价值的洞察液体界面的分子相互作用的性质，界面区域的巨大复杂性，需要在理论建模和理解这些系统的互补进展。这项工作通过提供对液体界面区域对化学反应性的影响的基本理解而具有更广泛的影响。通过对参与研究的学生进行教育和培训，它正在产生更广泛的影响。