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引发的芳烃对流层降解。虽然这一研究领域在过去几十年中吸引了大量的关注，但关于反应机制的重要细节仍然存在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尚不确定，本论文将采用实验室技术、理论计算和模拟箱等手段，通过新的方法和实验手段来解决以下问题：1）甲基取代芳香族化合物的不同OH加成异构体（包括被广泛忽视的ipso异构体）的产率是多少？2)初级OH-加合物和次级形成的过氧自由基的命运是什么？3)在NO存在和不存在的情况下，OH加合物与O2的连续反应中HO 2和RO 2自由基的产率是多少？4)在大气模型中，目前实施的芳香族化合物反应机制在哪里可以得到改进，使自由基预算，氮氧化物预算和臭氧形成与室内实验中的观察一致？拟议项目是德国的拜罗伊特大学（合作伙伴1）、法国波尔多大学（合作伙伴2）、德国的于利希研究中心（合作伙伴3）和法国里尔大学（合作伙伴4）之间的合作项目。

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).