Computer Simulation of Chemical Dynamics

德克萨斯理工大学的William Hase得到了理论，模型和计算方法计划的支持，以增强在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，将结果与实验测量进行比较，以确定有关分子内动力学，能量转移和化学动力学的基本信息。研究了四种具体的应用：（1）肽离子在烃类表面的软着陆和反应性着陆，用于特定的表面修饰;例如生物修饰以制备蛋白质微阵列，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内在非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。在本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。

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.