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

• 批准号: 0345361
• 负责人: Ilan Benjamin
• 金额: --
• 依托单位: University of California-Santa Cruz
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-02-01 至 2009-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0345361&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 simultions to consider two specific aspects of these interfaces. The first involves a study of ionic dissociation and associated charge shift reactions, while the second examines molecular rotations at these interfaces.The systems that Dr. Benjamin is studying will lead to insights that will potentially have a broad impact on other areas within chemistry, such as electrochemistry, as well as other areas of science, such as biology and environmental science. Also, Dr. Benjamin is working with scientists who are examining these systems experimentally, so his theoretical insights and predictions are likely to have an effect on the types of experiments which will be carried out by others.

位于圣克鲁斯的加州大学的Ilan Benjamin在他对液/液和液/汽界面的持续研究中得到了理论和计算化学项目的支持。 他采用平衡和非平衡分子动力学计算机模拟来考虑这些界面的两个具体方面。 第一个涉及离子解离和相关的电荷转移反应的研究，而第二个检查分子在这些界面的旋转。本杰明博士正在研究的系统将导致的见解，将有可能在化学的其他领域产生广泛的影响，如电化学，以及其他科学领域，如生物学和环境科学。 此外，本杰明博士正在与科学家一起研究这些系统的实验，因此他的理论见解和预测可能会对其他人将要进行的实验类型产生影响。