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Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis

Key Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, China
Author to whom correspondence should be addressed.
Academic Editor: Maxim L. Kuznetsov
Molecules 2019, 24(13), 2463;
Received: 26 May 2019 / Revised: 1 July 2019 / Accepted: 2 July 2019 / Published: 4 July 2019
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
PDF [1123 KB, uploaded 11 July 2019]


Carbon Bond Mechanism IV (CBM-IV) is a widely used reaction mechanism in which VOCs are grouped according to the molecular structure. In the present study, we applied a sensitivity analysis on the CBM-IV mechanism to clarify the importance of each reaction under two different initial conditions (urban and low-NOx scenarios). The reactions that exert minor influence on the reaction system are then screened out from the mechanism, so that a reduced version of the CBM-IV mechanism under specific initial conditions can be obtained. We found that in a typical urban condition, 11 reactions can be removed from the original CBM-IV mechanism, and the deviation is less than 5% between the results using the original CBM-IV mechanism and the reduced mechanism. Moreover, in a low-NOx initial condition, two more reactions, both of which are nitrogen-associated reactions, can be screened out from the reaction mechanism, while the accuracy of the simulation is still maintained. It is estimated that the reduction of the CBM-IV mechanism can save 11–14% of the computing time in the calculation of the chemistry in a box model simulation. View Full-Text
Keywords: CBM-IV; mechanism simplification; concentration sensitivity analysis CBM-IV; mechanism simplification; concentration sensitivity analysis

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Cao, L.; Li, S.; Yi, Z.; Gao, M. Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis. Molecules 2019, 24, 2463.

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