Theory of Reactions in Solution and at Surfaces

溶液和表面反应理论

• 批准号: 1112564
• 负责人: James Hynes
• 金额: $ 42万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2017-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1112564&HistoricalAwards=false
• 关键词: Theory; Reactions; Solution; Surfaces

James (Casey) Hynes of the University of Colorado, Boulder is supported by an award by the Chemical Theory, Models and Computational Methods program in the Chemistry division to construct theories and perform calculations on several frontier topics in physical chemistry related to water itself and to reactions and dynamics within and on water. The PI and his students will study 1) reorientation and related dynamics in water, aqueous solution and at aqueous interfaces, 2) vibrational dynamics in water, and 3) chemical reactions on and in water. Theoretical methodologies include analytic theory development, molecular dynamics simulations and electronic structure calculations. One important goal of the research is to provide the microscopic interpretation of experiments, e.g. recent and future ultrafast infrared spectroscopic experiments, on these challenging and currently poorly understood topics. The research has a broad impact on many areas of science. The first topic sheds light on and provides a practical, useful description for the dynamics of water-hydrogen bond rearrangements in a range of environments relevant to many chemical and biological processes e.g. anti-cancer drug insertion into DNA. The second topic explores probes for the analysis of aqueous environments on the earth's surface and in the atmosphere. The third topic deals with reactions that are relevant to astrobiology and solar energy conversion. The research has a large educational component, providing extensive training of graduate students and postdoctoral associates in a multi-faceted combination of techniques and ideas. The PI incorporates appropriate aspects of the research in graduate physical chemistry courses, in an Honors General Chemistry course, and, with suitable simplification, in his biannual show in the university popular science lectures for children from 5 to 15 and their parents.

科罗拉多大学博尔德分校的James (Casey) Hynes获得了化学学部化学理论、模型和计算方法项目的奖项，他在物理化学的几个前沿课题上构建了理论，并进行了计算，这些课题与水本身以及水内和水上的反应和动力学有关。PI和他的学生将研究1)水中、水溶液和水界面中的重定向和相关动力学，2)水中的振动动力学，以及3)水中和水面的化学反应。理论方法包括分析理论发展、分子动力学模拟和电子结构计算。该研究的一个重要目标是为这些具有挑战性且目前知之甚少的主题提供实验的微观解释，例如最近和未来的超快红外光谱实验。这项研究对许多科学领域都有广泛的影响。第一个主题揭示并提供了一个实用的，有用的描述水-氢键重排在一系列环境中与许多化学和生物过程相关的动力学，例如抗癌药物插入DNA。第二个主题探讨了用于分析地球表面和大气中水环境的探测器。第三个主题涉及与天体生物学和太阳能转换有关的反应。这项研究有很大的教育成分，在技术和思想的多方面结合方面为研究生和博士后提供广泛的培训。在研究生物理化学课程中，在荣誉普通化学课程中，以及在他为5至15岁的儿童及其父母举办的两年一次的大学科普讲座中，PI结合了适当的研究方面。