ATMOCHEM - Novel Approaches in the Understanding of Aromatic Compound Degradation in the Atmosphere: From Theoretical Studies to Simulation Chamber Experiments

该项目旨在更好地了解oh引发的对流层芳香烃降解。尽管这一研究领域在过去的几十年里引起了人们的广泛关注，但关于反应机制的重要细节仍有许多悬而未决的问题。因此，芳香族化合物对城市环境空气质量的影响仍不确定。实验室技术，理论计算和模拟室将使用新的方法和实验方法来解决以下问题：1)甲基取代芳烃的不同oh -加合异构体的产率是多少，包括被广泛忽视的同分异构体？2)初生羟基加合物和次生形成的过氧自由基的命运如何？3)在NO存在和不存在的情况下，oh -加合物与O2连续反应的HO2和RO2自由基的产率是多少？4)目前在大气模型中实现的芳香族化合物的反应机理如何改进，使自由基预算、NOx预算和臭氧形成与室内实验结果一致？拟议的项目是由德国拜罗伊特大学（合作伙伴1）、法国波尔多大学（合作伙伴2）、德国j<s:1>利希研究中心（合作伙伴3）和法国里尔大学（合作伙伴4）合作完成的。

This project aims at a better understanding of the OH-initiated tropospheric degradation of aromatic hydrocarbons. Although this field of research has attracted a lot of attention in the last decades, there are still many open questions regarding important details of the reaction mechanism. Consequently, the impact of aromatic compounds on air quality in urban environments is still uncertain.Laboratory techniques, theoretical calculations and simulation chambers will be used to address the following questions using new methods and experimental approaches:1) What is the yield of different OH-adduct isomers of methyl substituted aromatics including the widely ignored ipso-isomers?2) What is the fate of the primary OH-adducts and of secondarily formed peroxy radicals?3) What is the yield of HO2 and RO2 radicals in consecutive reactions of the OH-adducts with O2 in the presence and absence of NO?4) Where can the currently implemented reaction mechanism for aromatic compounds in atmospheric models be improved to make radical budgets, NOx budgets and ozone formation consistent with observations in chamber experiments?The proposed project is a co-operation between the University of Bayreuth, Germany (partner 1), the University of Bordeaux, France (partner 2), Forschungszentrum Jülich, Germany (partner 3) and the University of Lille, France (partner 4).