The MCM v3.3.1 degradation scheme for isoprene
The MCM v3.3.1 degradation scheme for isoprene
复制标题
DOI：
10.5194/acp-15-11433-2015
复制
发表时间：
2015-01-01
影响因子：
6.3
通讯作者：
Rickard, A. R.
中科院分区：
文献类型：
--
作者：
Jenkin, M. E.;Young, J. C.;Rickard, A. R.
主化学机理（MCM）中异戊二烯降解的化学过程已被系统地完善和更新，以反映最新的理解进展，这些更新出现在最新版本MCM v3.3.1中。MCM v3.3.1中的完整异戊二烯降解机理由602个封闭壳和自由基物种的1926个反应组成，其处理由与OH自由基、NO3自由基和臭氧（O-3）反应引发的化学反应。在所报告的动力学和机理信息的范围内，提供了更新的详细概述。这些修订主要涉及OH引发的化学反应，这往往在大气条件下占主导地位，尽管这些修订包括对一些产品的化学反应的更新，这些产品也是由O-3和NO3引发的氧化反应产生的。这些修订在一些关键领域产生了影响，包括HOx再循环，NOx再循环和据报道在SOA（二次有机气溶胶）形成机制中发挥作用的物种的形成。MCM v3.3.1异戊二烯机制的性能进行了比较与早期版本（MCM v3.1和MCM v3.2）在一系列相关条件下，使用箱模型的热带森林边界层。这些计算的结果进行了介绍和讨论，并用于说明MCM v3.3.1中的机械更新的影响。
The chemistry of isoprene degradation in the Master Chemical Mechanism (MCM) has been systematically refined and updated to reflect recent advances in understanding, with these updates appearing in the latest version, MCM v3.3.1. The complete isoprene degradation mechanism in MCM v3.3.1 consists of 1926 reactions of 602 closed shell and free radical species, which treat the chemistry initiated by reaction with OH radicals, NO3 radicals and ozone (O-3). A detailed overview of the updates is provided, within the context of reported kinetic and mechanistic information. The revisions mainly relate to the OH-initiated chemistry, which tends to dominate under atmospheric conditions, although these include updates to the chemistry of some products that are also generated from the O-3-and NO3-initiated oxidation. The revisions have impacts in a number of key areas, including HOx recycling, NOx recycling and the formation of species reported to play a role in SOA (secondary organic aerosol)-formation mechanisms. The performance of the MCM v3.3.1 isoprene mechanism has been compared with those of earlier versions (MCM v3.1 and MCM v3.2) over a range of relevant conditions, using a box model of the tropical forested boundary layer. The results of these calculations are presented and discussed and are used to illustrate the impacts of the mechanistic updates in MCM v3.3.1.