Computer Simulation of Chemical Dynamics

化学动力学计算机模拟

• 批准号: 0957521
• 负责人: William Hase
• 金额: $ 43.5万
• 依托单位: Texas Tech University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-03-01 至 2013-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0957521&HistoricalAwards=false
• 关键词: Computer; Simulation; Chemical; Dynamics

William Hase of Texas Tech University is supported by the Theory, Models and Computational Methods Program to enhance algorithms and software for studying chemical dynamics phenomena at short times. Research goals comprise the development of accurate numerical implementations to compare results with experimental measurements, to determine fundamental information about intramolecular dynamics, energy transfer, and chemical dynamics. Four specific applications will be studied: i) soft-landing and reactive-landing of peptide ions on hydrocarbon surfaces for specific surface modifications; e.g. biological modifications to prepare protein microarrays, ii) surface-induced dissociation (SID) of protein multimers, iii) intrinsic non-RRKM unimolecular dynamics of low barrier isomerization reactions, and iv) post-transition state dynamics of organic reactions in condensed phases.Chemical dynamics simulation studies will be compared with experimental results and are expected to provide new chemical knowledge. The computer programs and simulation models to be developed during the course of this project will be distributed to the scientific community, and will serve to enhance the theoretical/computational chemistry infrastructure.

德克萨斯理工大学的威廉·哈斯得到了理论、模型和计算方法计划的支持，以增强短时间内研究化学动力学现象的算法和软件。研究目标包括开发精确的数值实现以将结果与实验测量进行比较，以确定关于分子内动力学、能量转移和化学动力学的基本信息。将研究四个具体的应用：i)用于特定表面修饰的多肽离子在碳氢化合物表面的软着陆和反应着陆；例如，用于制备蛋白质微阵列的生物修饰；ii)蛋白质多聚体的表面诱导解离(SID)；iii)低势垒异构化反应的本征非RRKM单分子动力学；以及iv)凝聚相中有机反应的后过渡态动力学。化学动力学模拟研究将与实验结果进行比较，并有望提供新的化学知识。将在该项目过程中开发的计算机程序和模拟模型将分发给科学界，并将有助于加强理论/计算化学基础设施。