Articles | Volume 25, issue 1
https://doi.org/10.5194/acp-25-199-2025
https://doi.org/10.5194/acp-25-199-2025
Research article
 | 
08 Jan 2025
Research article |  | 08 Jan 2025

Derivation of atmospheric reaction mechanisms for volatile organic compounds by the SAPRC mechanism generation system (MechGen)

William P. L. Carter, Jia Jiang, John J. Orlando, and Kelley C. Barsanti

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Afreh, I. K., Aumont, B., Camredon, M., and Barsanti, K. C.: Using GECKO-A to derive mechanistic understanding of secondary organic aerosol formation from the ubiquitous but understudied camphene, Atmos. Chem. Phys., 21, 11467–11487, https://doi.org/10.5194/acp-21-11467-2021, 2021. 
Ali, M. A. and Saswathy, R.: Temperature-and pressure-dependent branching ratios for 2,6-dimethylheptyl radicals (C9H19) + O2 reaction: An ab initio and RRKM/ME approach on a key component of bisabolane biofuel, Fuel, 351, 128969, https://doi.org/10.1016/j.fuel.2023.128969, 2023. 
Assaf, E., Schoemaecker, C., Vereecken, L., and Fittschen, C.: The reaction of fluorine atoms with methanol: yield of CH3O/CH2OH and rate constant of the reactions CH3O + CH3O and CH3O + HO2, Phys. Chem. Chem. Phys., 20, 10660–10670, https://doi.org/10.1039/C7CP05770A, 2018. 
Atkinson, R.: Rate constants for the atmospheric reactions of alkoxy radicals: An updated estimation method, Atmos. Environ., 41, 8468–8485, https://doi.org/10.1016/j.atmosenv.2007.07.002, 2007. 
Atkinson, R., Carter, W. P. L., and Winer, A. M.: Effects of temperature and pressure on alkyl nitrate yields in the nitrogen oxide (NOx) photooxidations of n-pentane and n-heptane, J. Phys. Chem., 87, 2012–2018, https://doi.org/10.1021/j100234a034, 1983. 
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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.
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