Molecular Dynamics Simulations 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: 9981847
• 负责人: Ilan Benjamin
• 金额: $ 33.84万
• 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: 2000
• 资助国家: 美国
• 起止时间: 2000-02-01 至 2004-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9981847&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Simulations; Chemical; Reactions

Ilan Benjamin of the University of California in Santa Cruz is supported by the Theoretical and Computational Chemistry Program in his continuing research on liquid/liquid and liquid/vapor interfaces. He employs equilibrium and non-equilibrium molecular dynamics computer simulations to consider three liquid interfacial systems that are important for their potential in furthering our understanding of the unique interface environment. The three specific projects are 1) photodissociation of species adsorbed at the liquid/vapor interface; 2) charge transfer reactions using a realistic electrical double layer ionic distribution at a liquid/liquid interface; and 3) spectroscopy and reactivity of attached chromophores at an interface between water and a self-assembled organic monolayer.The systems that Dr. Benjamin will study all have a potentially broad impact on such areas as environmental science and electrochemistry. In addition, a significant amount of experimental data is available through the work of others, and these studies will provide a much-needed basis for comparison and interpretation.

加州大学圣克鲁斯分校的伊兰·本杰明（Ilan Benjamin）在理论和计算化学项目的支持下，继续研究液体/液体和液体/蒸汽界面。他采用平衡和非平衡分子动力学计算机模拟来考虑三种液体界面系统，这些系统对于进一步了解独特的界面环境非常重要。三个具体项目是：1)吸附在液/气界面的物质的光解；2)在液/液界面上采用真实的双电层离子分布的电荷转移反应；3)水与自组装有机单层界面上附着发色团的光谱学和反应性。本杰明博士将研究的系统都对环境科学和电化学等领域具有潜在的广泛影响。此外，通过其他人的工作可以获得大量的实验数据，这些研究将为比较和解释提供急需的基础。