Theoretical Methods for Quantum Reaction Dynamics and Kinetic Simplification

科罗拉多大学的雷克斯斯科杰得到理论和计算化学项目的支持，开发和应用新的理论技术，以更好地理解化学过程。 这项研究有几个组成部分。 首先，将使用量子散射理论和波包动力学研究化学反应中的短寿命中间体。 第二，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，目的是了解薄膜中的聚集。 后两个主题是强协同的。各种各样的化学问题，如燃烧，大气化学和表面反应，使用非线性动力学方程的复杂网络进行建模。 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，有望影响许多科学和工程领域。

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.