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首页> 外文期刊>Journal of Geophysical Research. Biogeosciences >A new lumped structure photochemical mechanism for large-scale applications
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A new lumped structure photochemical mechanism for large-scale applications

机译：适用于大规模应用的新型集总结构光化学机理

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The lumped-structure approach for condensing organic chemical mechanisms is attractive, since it yields fewer species and reactions and reduces computational costs. This paper leads through the development of a new lumped-structure mechanism, largely based on the widely used Carbon Bond Mechanism (CBM-IV) developed by Gery et al. [1989]. The new mechanism called CBM-Z extends the original framework to function properly at larger spatial and longer timescales. The major modifications in the mechanism include revised inorganic chemistry; explicit treatment of the lesser reactive paraffins, methane and ethane; revised parameterizations of the reactive paraffin, olefin, and aromatic reactions; inclusion of alkyl and acyl peroxy radical interactions and their reactions with NO_3; inclusion of organic nitrates and hydroperoxides; and refined isoprene chemistry based on the condensed one-product mechanism of Carter [1996]. CBM-Z was successfully evaluated along with the CBM-IV, a partially revised CBM-IV, and a revised Regional Acid Deposition Model (RADM2) mechanism (Stockwell et al., 1990; Kirchner and Stockwell, 1996) using the low NO_x and volatile organic compound concentration smog chamber experiments of Simonaitis et al. [1997]. Box model versions of the four mechanisms were also evaluated under a variety of hypothetical urban and rural scenarios for a period of 30 days. Results from CBM-Z and revised RADM2 were found to be within +- 20% of each other, while CBM-IV and revised CBM-IV results deviated significantly by up to 50-95%. Sensitivity tests were performed to elucidate the effects of some of the new features added in CBM-Z. Relative computational memory and time requirements of these mechanisms are also discussed.
机译：凝聚有机化学机理的集总结构方法很有吸引力，因为它产生的物种和反应更少，并降低了计算成本。本文主要基于Gery等人开发的广泛使用的碳键机制（CBM-IV），开发了一种新的集总结构机制。 [1989]。称为CBM-Z的新机制扩展了原始框架，使其可以在更大的空间和更长的时间范围内正常运行。该机理的主要改变包括修订后的无机化学。显式处理反应性较小的石蜡，甲烷和乙烷;修订了反应性石蜡，烯烃和芳烃反应的参数设置;包括烷基和酰基过氧自由基相互作用以及它们与NO_3的反应;包括有机硝酸盐和氢过氧化物;基于卡特[1996]的缩合一产物机理，改进了异戊二烯化学。使用低NO_x和Simonaitis等人的挥发性有机化合物浓度烟雾室实验。 [1997]。在各种假设的城市和农村情景下，在30天的时间里评估了四种机制的盒模型版本。发现CBM-Z和修订的RADM2的结果相差在±20％之内，而CBM-IV和修订的CBM-IV的结果相差50％至95％。进行了敏感性测试以阐明CBM-Z中添加的一些新功能的影响。还讨论了这些机制的相对计算内存和时间要求。

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