Computer Simulation of Chemical Dynamics

化学动力学计算机模拟

• 批准号: 9403780
• 负责人: William Hase
• 金额: $ 30.2万
• 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: 1994
• 资助国家: 美国
• 起止时间: 1994-07-01 至 1997-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9403780&HistoricalAwards=false
• 关键词: Computer; Simulation; Chemical; Dynamics

9403780 Hase Wayne State Univ. This project in the theory of chemical dynamics is supported by the NSF Theoretical and Computational Chemistry Program. The investigator extends his broad, ongoing study of transition state theory, classical trajectory calculations, SN2 reactions, RRKM theory of unimolecular reactions, solvent effects, dynamics of gas-surface interactions, and further development and application of the VENUS computer program. This project emphasizes direct dynamics (thereby avoiding the problem of fitting the global potential energy surface) and the treatment of quantum mechanical zero point energy effects in a classical mechanical formalism. VENUS is a computer program, used by theoretical chemists at various institutions, to predict the rates of chemical reactions in gases, liquids, and at gas-surface interfaces using detailed knowledge of the intermolecular forces for the specific molecules in the chemical system. The underlying theoretical principles and computational methods have been continuously developed over many years by numerous scientists with major contributions coming from the principle investigator's own research group. This project attempts to compute the trajectories of atoms in the course of a chemical reaction without prior knowledge of the potential energy surface (a mathematical function expressing the energy of any given geometical arrangement of atoms). Instead, the instantaneous energy, and the associated interatomic forces, are recomputed at each step along the reaction path. Improved computational methods need to be developed before such computations become generally practical.

哈斯韦恩州立大学9403780号这个化学动力学理论的项目得到了美国国家科学基金会理论和计算化学项目的支持。这位研究人员对过渡态理论、经典轨迹计算、SN2反应、单分子反应的RRKM理论、溶剂效应、气体-表面相互作用的动力学以及Venus计算机程序的进一步开发和应用进行了广泛而持续的研究。这个项目强调直接动力学(从而避免了拟合全局势能面的问题)，并在经典的机械形式主义中处理量子力学的零点能量效应。金星是一种计算机程序，由不同机构的理论化学家使用，利用化学体系中特定分子的分子间力的详细知识来预测气体、液体和气体表面界面上的化学反应速率。许多科学家多年来不断发展基本的理论原理和计算方法，主要贡献来自原理研究者自己的研究小组。这个项目试图在没有事先知道势能面(表示原子任何给定几何排列的能量的数学函数)的情况下，计算原子在化学反应过程中的轨迹。相反，在反应路径上的每一步，都会重新计算瞬时能量和相关的原子间作用力。在这种计算变得普遍实用之前，需要开发改进的计算方法。