Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation
Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation
复制标题
α-蒎烯光氧化形成 SOA 的显式建模：对蒸气压估计的敏感性
DOI：
10.5194/acp-11-6895-2011
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发表时间：
2011
影响因子：
6.3
通讯作者：
S. Madronich
中科院分区：
文献类型：
--
作者：
R. Valorso;B. Aumont;M. Camredon;T. Raventós;C. Mouchel;N. Ng;J. Seinfeld;J. Lee;S. Madronich
抽象。二次有机气溶胶（SOA）的形成的可冷凝的氧化产物的蒸汽压估计的敏感性进行了探讨。利用大气中有机物显式化学和动力学生成器（GECKO-A）生成了α-蒎烯光氧化反应的详细反应方案。蒸气压（P vap）估计与三个常用的结构活性关系。比较了GECKO-A产生的二级产物的P vap值，以描述α-蒎烯氧化反应。在预测的蒸汽压的离散被发现增加的物种所承担的官能团的数量。对于半挥发性有机化合物（即SOA形成所关注的有机物质），预测的P vap的差异平均在5至200倍之间。模拟的SOA浓度进行了比较，SOA的观察在加州理工学院的室在三个实验中进行的范围内的NOx的条件。虽然该模型捕获的定性特征的SOA形成的腔室实验，SOA的浓度被系统地高估。对于模拟的条件下，模拟的SOA形态似乎是相当不敏感的P蒸汽估计方法。
Abstract. The sensitivity of the formation of secondary organic aerosol (SOA) to the estimated vapour pressures of the condensable oxidation products is explored. A highly detailed reaction scheme was generated for α-pinene photooxidation using the Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A). Vapour pressures ( P vap ) were estimated with three commonly used structure activity relationships. The values of P vap were compared for the set of secondary species generated by GECKO-A to describe α-pinene oxidation. Discrepancies in the predicted vapour pressures were found to increase with the number of functional groups borne by the species. For semi-volatile organic compounds (i.e. organic species of interest for SOA formation), differences in the predicted P vap range between a factor of 5 to 200 on average. The simulated SOA concentrations were compared to SOA observations in the Caltech chamber during three experiments performed under a range of NO x conditions. While the model captures the qualitative features of SOA formation for the chamber experiments, SOA concentrations are systematically overestimated. For the conditions simulated, the modelled SOA speciation appears to be rather insensitive to the P vap estimation method.
影响因子：
6.3
作者：
A. M. Booth;W. Montague;M. Barley;D. Topping;G. Mcfiggans;A. Garforth;C. Percival
通讯作者：
A. M. Booth;W. Montague;M. Barley;D. Topping;G. Mcfiggans;A. Garforth;C. Percival
影响因子：
6.3
作者：
Booth, A. M.;Barley, M. H.;Percival, C. J.
通讯作者：
Percival, C. J.