Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis
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 (urb...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-07-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/24/13/2463 |
| _version_ | 1828316663224729600 |
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| author | Le Cao Simeng Li Ziwei Yi Mengmeng Gao |
| author_facet | Le Cao Simeng Li Ziwei Yi Mengmeng Gao |
| author_sort | Le Cao |
| collection | DOAJ |
| description | 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-NO<sub>x</sub> 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-NO<sub>x</sub> 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. |
| first_indexed | 2024-04-13T17:16:53Z |
| format | Article |
| id | doaj.art-beea854318844c498ad1046bbae85548 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-04-13T17:16:53Z |
| publishDate | 2019-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-beea854318844c498ad1046bbae855482022-12-22T02:38:06ZengMDPI AGMolecules1420-30492019-07-012413246310.3390/molecules24132463molecules24132463Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity AnalysisLe Cao0Simeng Li1Ziwei Yi2Mengmeng Gao3Key Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, ChinaKey Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, ChinaKey Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, ChinaKey Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, ChinaCarbon 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-NO<sub>x</sub> 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-NO<sub>x</sub> 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.https://www.mdpi.com/1420-3049/24/13/2463CBM-IVmechanism simplificationconcentration sensitivity analysis |
| spellingShingle | Le Cao Simeng Li Ziwei Yi Mengmeng Gao Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis Molecules CBM-IV mechanism simplification concentration sensitivity analysis |
| title | Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis |
| title_full | Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis |
| title_fullStr | Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis |
| title_full_unstemmed | Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis |
| title_short | Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis |
| title_sort | simplification of carbon bond mechanism iv cbm iv under different initial conditions by using concentration sensitivity analysis |
| topic | CBM-IV mechanism simplification concentration sensitivity analysis |
| url | https://www.mdpi.com/1420-3049/24/13/2463 |
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