CAREER: Theoretical studies of the dynamics of gas/organic-surface reactions

职业：气体/有机表面反应动力学的理论研究

• 批准号: 0547543
• 负责人: Diego Troya
• 金额: $ 55万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-02-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0547543&HistoricalAwards=false
• 关键词: CAREER; Theoretical; studies; dynamics; gas

Diego Troya of Virginia Polytechnic Institute and State University is supported by a CAREER award from the Theoretical and Computational Chemistry program for research into the theoretical understanding of the dynamics of gas/organic-surface reactions. The work is focused on developing a consistent methodology to generate potential energy surfaces for the description of adiabatic gas radical/organic-surface reactions The method is based on using QM/MM (quantum mechanics/molecular mechanics) techniques in which the QM portion uses semiempirical Hamiltonians that are both more accurate than some first principles methods and orders of magnitude faster. The work is having a broader impact both on our understanding of basic chemical reaction dynamics and through Troya's involvement with several Hispanic serving institutions in Florida and Texas. This educational project has two parts: the development of computational modules for use in chemistry labs in these institutions, and the inclusion of Hispanic students from these institutions in a summer research program at Troya's home institution.

弗吉尼亚理工学院和州立大学的Diego Troya获得了理论和计算化学计划的职业奖，用于研究气体/有机表面反应动力学的理论理解。 这项工作的重点是开发一个一致的方法来产生势能面的绝热气体自由基/有机表面反应的描述该方法是基于使用QM/MM（量子力学/分子力学）技术，其中QM部分使用半经验的哈密顿量，都比一些第一原理方法更准确和数量级更快。 这项工作对我们理解基本化学反应动力学和通过Troya参与佛罗里达和德克萨斯州的几个西班牙裔服务机构产生了更广泛的影响。 这个教育项目有两个部分：在这些机构的化学实验室中使用的计算模块的开发，并从这些机构的西班牙裔学生在特洛伊的家机构的夏季研究计划的列入。