Theory of Chemical Reactions in Solution and at Surfaces

溶液和表面化学反应理论

• 批准号: 0750477
• 负责人: James Hynes
• 金额: $ 37.2万
• 依托单位: University of Colorado at Boulder
• 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 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0750477&HistoricalAwards=false
• 关键词: Theory; Chemical; Reactions; Solution; Surfaces

James T. (Casey) Hynes of the University of Colorado Boulder is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical and computational methods for the investigation of chemical reactions in solutions and at surfaces. Three topics are being investigated: the environment's influence on conical intersections is being studied; water molecule dynamics near ions and in the grooves of DNA are being investigated; and a simulation of the formation of amino acid molecules on the surface of icy particles, of interest in the field of astrobiology, is being carried out.This work is having a broader impact on many areas of science from biology to astrobiology as well as through the training of graduate student researchers. Topic 1 will shed light on and provide a practical, useful description for excited to ground state transitions via conical intersections in polar environments, a very general phenomenon in all areas of chemistry, including biophotochemical phenomena such as vision. Topic 2 on water dynamics in hydration shells and DNA grooves will bring new insight into hydrogen bond dynamics and the microscopic details of e.g. ionic reactions and drug insertion into DNA. Topic 3 deals with aerosols of astrobiological and environmental significance, respectively related to a possible mechanism for synthesizing amino acids in the Interstellar Medium and to atmospheric ozone depletion. Each topic will provide training of students in the multi-faceted combination of techniques necessary to deal with complex condensed phase reactivity, and each provides features suitable for incorporation into modern interdisciplinary courses centered on physical chemistry.

James T.科罗拉多大学博尔德分校的（凯西）海因斯得到了理论和计算化学项目的一个奖项的支持，以开展对溶液和表面化学反应研究的理论和计算方法发展的研究。目前正在研究三个主题：研究环境对圆锥交叉点的影响;研究离子附近和DNA凹槽中的水分子动力学;以及模拟氨基酸分子在冰颗粒表面的形成，这在天体生物学领域很有意义，这项工作对从生物学到天体生物学的许多科学领域以及通过培养研究生研究人员产生了更广泛的影响。 主题1将阐明并提供一个实用的，有用的描述激发基态过渡通过圆锥形交叉在极地环境中，一个非常普遍的现象，在所有领域的化学，包括生物光化学现象，如视觉。主题2关于水化壳和DNA凹槽中的水动力学，将为氢键动力学和离子反应和药物插入DNA等微观细节带来新的见解。主题3涉及具有天体生物学和环境意义的气溶胶，分别与星际介质中合成氨基酸的可能机制和大气臭氧消耗有关。每个主题都将为学生提供处理复杂凝聚相反应所需技术的多方面组合的培训，每个主题都提供适合纳入以物理化学为中心的现代跨学科课程的功能。