Theoretical Methods for Quantum Reaction Dynamics and Kinetic Simplification

量子反应动力学和动力学简化的理论方法

• 批准号: 0105965
• 负责人: Rex Skodje
• 金额: $ 31.2万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-06-15 至 2005-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0105965&HistoricalAwards=false
• 关键词: Theoretical; Methods; Quantum; Reaction; Dynamics

Rex Skodje of the University of Colorado is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical techniques to achieve a better understanding of chemical processes. This research has several components. First, there will be a study of short-lived intermediates in chemical reactions using quantum scattering theory and wavepacket dynamics. Second, a new technique for simplifying large systems of kinetics equations will be developed and applied to large chemical models. Finally, the kinetics of thin films will be studied with the aim of understanding aggregation in thin films. The last two topics are strongly synergistic.A wide variety of chemical problems, such as combustion, atmospheric chemistry, and surface reactions, are modeled using complex networks of nonlinear kinetic equations. Unfortunately, most realistic models involve many species, reactions, and time scales, which can hinder numerical treatment as well as meaningful physical analysis. The goal of this research is kinetic simplification that promises to impact many fields of science and engineering.

科罗拉多大学的Rex Skodje得到了理论和计算化学计划的支持，以开发和应用新的理论技术，以实现对化学过程的更好理解。这项研究有几个组成部分。首先，我们将使用量子散射理论和波包动力学来研究化学反应中的短寿命中间体。其次，将开发一种简化大型动力学方程系统的新技术，并将其应用于大型化学模型。最后，将研究薄膜的动力学，以了解薄膜中的聚集。最后两个主题具有很强的协同性。各种各样的化学问题，如燃烧、大气化学和表面反应，都是用复杂的非线性动力学方程网络来模拟的。不幸的是，大多数现实模型涉及许多物种、反应和时间尺度，这可能会阻碍数值处理以及有意义的物理分析。这项研究的目标是动力学简化，有望影响科学和工程的许多领域。