Computer Simulation of Chemical Dynamics

化学动力学计算机模拟

• 批准号: 0078558
• 负责人: William Hase
• 金额: $ 34.38万
• 依托单位: Wayne State University
• 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: 2000-07-01 至 2003-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0078558&HistoricalAwards=false
• 关键词: Computer; Simulation; Chemical; Dynamics

William Hase of Wayne State University is supported by a grant from the Theoretical and Computational Chemistry Program to continue his calculations on the dynamics of chemical systems. Specific systems for investigation are: (1) reactions of oxygen atoms with alkyl thiolate self-assembled monolayers, (2) enzyme catalyzed hydroxylation of methane by methanemonooxygenase, (3) dynamics of gas-phase nucleophilic substitution reactions, (4) rare gas scattering by alkyl-thiolate self-assembled monolayers, (5) activation of peptide ions by collision and surface induced dissociation and (6) collision induced desorption of methane from platinum surfaces by argon rare gas atoms. Both classical and quantum mechanical approaches will be used as appropriate and incorporated into, or interfaced with, his VENUS computer program.Calculations of trajectories will be used to investigate the scattering and reactions of atoms with free molecules and self-assembled surfaces and desorption from those surfaces. The studies will be extended to include activation of peptides and reactions catalyzed by enzymes which have biological implications. The computer programs developed for these studies will be made available to the scientific community so that a wide range of systems can be studied.

韦恩州立大学的William Hase得到了理论和计算化学项目的资助，继续他对化学系统动力学的计算。 具体的调查制度有：（1）氧原子与烷基硫醇盐自组装单分子膜的反应，（2）甲烷单加氧酶催化的甲烷羟基化，（3）气相亲核取代反应的动力学，（4）烷基硫醇盐自组装单分子膜的稀有气体散射，（5）通过碰撞和表面诱导解离活化肽离子和（6）通过氩稀有气体原子从铂表面碰撞诱导脱附甲烷。 经典和量子力学方法将被适当地使用，并被纳入或连接到他的VENUS计算机程序中，轨道的计算将被用来研究原子与自由分子和自组装表面的散射和反应以及从这些表面的解吸。 这些研究将扩展到包括肽的活化和具有生物学意义的酶催化的反应。 为这些研究开发的计算机程序将提供给科学界，以便可以研究各种系统。