Articles | Volume 25, issue 1
https://doi.org/10.5194/acp-25-199-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-25-199-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
08 Jan 2025
Research article |
| 08 Jan 2025
| 08 Jan 2025
Derivation of atmospheric reaction mechanisms for volatile organic compounds by the SAPRC mechanism generation system (MechGen)
William P. L. Carter
CORRESPONDING AUTHOR
College of Engineering Center for Environmental Research and Technology (CE-CERT), University of California Riverside, Riverside, CA 92521, USA
Jia Jiang
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
John J. Orlando
Atmospheric Chemistry Observations & Modeling Laboratory, NSF National Center for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307, USA
Kelley C. Barsanti
College of Engineering Center for Environmental Research and Technology (CE-CERT), University of California Riverside, Riverside, CA 92521, USA
Atmospheric Chemistry Observations & Modeling Laboratory, NSF National Center for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307, USA
Department of Chemical and Environmental Engineering, University of California Riverside, Riverside, CA 92521, USA
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The SAPRC Atmospheric Chemical Mechanism Generation System (MechGen) generates explicit chemical reaction mechanisms for organic compounds. MechGen has been used for decades in the development of the widely-used SAPRC mechanisms. This manuscript, detailing the software system, and a companion manuscript, detailing the chemical basis, represent the first complete documentation of MechGen. This manuscript includes examples and instructions for generating explicit and reduced mechanisms.
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The SAPRC Atmospheric Chemical Mechanism Generation System (MechGen) generates explicit chemical reaction mechanisms for organic compounds. MechGen has been used for decades in the development of the widely-used SAPRC mechanisms. This manuscript, detailing the software system, and a companion manuscript, detailing the chemical basis, represent the first complete documentation of MechGen. This manuscript includes examples and instructions for generating explicit and reduced mechanisms.
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Zhe Peng, Julia Lee-Taylor, Harald Stark, John J. Orlando, Bernard Aumont, and Jose L. Jimenez
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Isaac Kwadjo Afreh, Bernard Aumont, Marie Camredon, and Kelley Claire Barsanti
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Yingnan Zhang, Likun Xue, William P. L. Carter, Chenglei Pei, Tianshu Chen, Jiangshan Mu, Yujun Wang, Qingzhu Zhang, and Wenxing Wang
Atmos. Chem. Phys., 21, 11053–11068, https://doi.org/10.5194/acp-21-11053-2021, https://doi.org/10.5194/acp-21-11053-2021, 2021
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We developed the localized incremental reactivity (IR) for VOCs in a Chinese megacity and elucidated their applications in calculating the ozone formation potential (OFP). The IR scales showed a strong dependence on chemical mechanisms. Both emission- and observation-based inputs are suitable for the MIR calculation but not the case under mixed-limited or NOx-limited O3 formation regimes. We provide suggestions for the application of IR and OFP scales to aid in VOC control in China.
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Short summary
This paper describes the scientific basis for gas-phase atmospheric chemical mechanisms derived using the SAPRC mechanism generation system, MechGen. It can derive mechanisms for most organic compounds with C, H, O, or N atoms, including initial reactions of organics with OH, O3, NO3, and O3P or by photolysis, as well as the reactions of the various types of intermediates that are formed. The paper includes a description of areas of uncertainty where additional research and updates are needed.
This paper describes the scientific basis for gas-phase atmospheric chemical mechanisms derived...
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