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Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry
Annual Review of Physical Chemistry ( IF 14.7 ) Pub Date : 2017-05-02 00:00:00 , DOI: 10.1146/annurev-physchem-040215-112151
David L. Osborn 1
Affiliation  

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low-temperature combustion and in the oxidation of volatile organic compounds in Earth's atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization makes characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, and master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

中文翻译:


燃烧(和大气)化学中多孔势能表面的反应机理

在具有多个阱的势能表面上发生的化学反应在低温燃烧以及地球大气中挥发性有机化合物的氧化中无处不在。与碰撞稳定剂竞争的丰富的结构异构化特性使表征这类复杂的形成反应具有挑战性。这篇综述描述了最近的实验和理论进展,这些进展提供了对其反应机理越来越完整的认识。产生反应性中间体的新方法与多路复用测量值同时提供了许多实验可观察到的结果。自动化的探索势能面的方法可以发现隐藏的反应路径,而主方程方法可以对顺序路径和跳跃路径进行整体处理。我们探索和理解非平衡效应和反应序列的能力正在增强。这些进步为应对全球挑战至关重要的燃烧和大气的预测模型提供了基础科学基础。

更新日期:2017-05-02
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