Computer Simulation of Chemical Dynamics

德克萨斯理工大学的William Hase在理论和计算化学项目的支持下，开发了用于化学动力学模拟的算法和计算机程序，并应用该软件研究具有基础和技术重要性的复杂分子系统的微观原子水平运动。研究目标是建立精确的模拟理论模型，将结果与实验测量结果进行比较，确定分子内动力学、能量传递、化学动力学和动力学的基本信息，并增强计算/理论化学的基础设施。具体的系统将被研究：(1)质子化肽离子在表面诱导解离（SID）中的能量转移和碎片化，(2)肽离子在碳氢化合物表面的软着陆，制备微阵列的实验方法，以及(3)有机反应和凝聚相反应的过渡后态动力学。化学动力学模拟研究将与实验研究小组合作进行，并有望提供新的化学知识。在此项目过程中所开发的计算机程序和模拟模型将分发给科学界，并将用于加强理论/计算化学基础设施。

William Hase of Texas Tech University is supported by the Theoretical and Computational Chemistry Program to develop algorithms and computer programs for chemical dynamics simulations, and apply the software to study the microscopic atomic-level motions of complex molecular systems that have both fundamental and technological importance. The research goals are to develop accurate theoretical models for the simulations, to compare results with experimental measurements, to determine fundamental information about intramolecular dynamics, energy transfer, and chemical dynamics and kinetics, and to enhance the infrastructure for computational/theoretical chemistry. The specific systems that will be studied are (1) energy transfer and fragmentation of protonated peptide ions in surface-induced dissociation (SID), (2) soft-landing of peptide ions on hydrocarbon surfaces, an experimental approach for preparing microarrays, and (3) post-transition state dynamics of organic reactions and reactions in condensed phases.Chemical dynamics simulation studies will be carried out in collaboration with experimental research groups, 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.