Articles | Volume 25, issue 16
https://doi.org/10.5194/acp-25-9431-2025
© 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-25-9431-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
27 Aug 2025
Research article |
| 27 Aug 2025
| 27 Aug 2025
Improving the computational efficiency of a source-oriented chemical mechanism for the simultaneous source apportionment of ozone and secondary particulate pollutants
Qixiang Xu
School of Ecology and Environment, Zhengzhou University, Zhengzhou 450001, China
Institute of Environmental Sciences, Zhengzhou University, Zhengzhou 450001, China
Zilin Jin
School of Ecology and Environment, Zhengzhou University, Zhengzhou 450001, China
Qi Ying
Zachry Department of Civil and Environmental Engineering, Texas A&M University, College Station, TX 77845-3136, USA
Ke Wang
School of Ecology and Environment, Zhengzhou University, Zhengzhou 450001, China
Institute of Environmental Sciences, Zhengzhou University, Zhengzhou 450001, China
School of Ecology and Environment, Zhengzhou University, Zhengzhou 450001, China
Institute of Environmental Sciences, Zhengzhou University, Zhengzhou 450001, China
Ruiqin Zhang
School of Ecology and Environment, Zhengzhou University, Zhengzhou 450001, China
Institute of Environmental Sciences, Zhengzhou University, Zhengzhou 450001, China
Michael J. Kleeman
Department of Civil and Environmental Engineering, University of California, Davis, CA 95616, USA
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Cited articles
Carter, W. P. L.: Development of the SAPRC-07 chemical mechanism, Atmos. Environ., 44, 5324–5335, https://doi.org/10.1016/j.atmosenv.2010.01.026, 2010.
Guenther, A., Karl, T., Harley, P., Wiedinmyer, C., Palmer, P. I., and Geron, C.: Estimates of global terrestrial isoprene emissions using MEGAN (Model of Emissions of Gases and Aerosols from Nature), Atmos. Chem. Phys., 6, 3181–3210, https://doi.org/10.5194/acp-6-3181-2006, 2006.
Hertel, O., Berkowicz, R., Christensen, J., and Hov, Ø.: Test of two numerical schemes for use in atmospheric transport-chemistry models, Atmos. Environ. A-Gen., 27, 2591–2611, https://doi.org/10.1016/0960-1686(93)90032-T, 1993.
Hu, J., Howard, C. J., Mitloehner, F., Green, P. G., and Kleeman, M. J.: Mobile Source and Livestock Feed Contributions to Regional Ozone Formation in Central California, Environ. Sci. Technol., 46, 2781–2789, https://doi.org/10.1021/es203369p, 2012.
Hu, J., Zhang, H., Chen, S., Ying, Q., Wiedinmyer, C., Vandenberghe, F., and Kleeman, M. J.: Identifying PM2.5 and PM0.1 Sources for Epidemiological Studies in California, Environ. Sci. Technol., 48, 4980–4990, https://doi.org/10.1021/es404810z, 2014.
Jacobson, M. Z: Fundamentals of Atmospheric Modeling, 2nd edn., Cambridge University Press, https://doi.org/10.1017/CBO9781139165389, 2006.
Jacobson, M. Z. and Turco, R. P.: SMVGEAR: A sparse-matrix, vectorized gear code for atmospheric models, Atmos. Environ., 28, 273–284, https://doi.org/10.1016/1352-2310(94)90102-3, 1994.
Kleeman, M. J. and Cass, G. R.: A 3D Eulerian source-oriented model for an externally mixed aerosol, Environ. Sci. Technol., 35, 4834–4848, https://doi.org/10.1021/es010886m, 2001.
Li, L., Hu, J., Li, J., Gong, K., Wang, X., Ying, Q., Qin, M., Liao, H., Guo, S., Hu, M., and Zhang, Y.: Modelling air quality during the EXPLORE-YRD campaign Part II. Regional source apportionment of ozone and PM2:5, Atmos. Environ., 247, 118063, https://doi.org/10.1016/j.atmosenv.2020.118063,2021.
Lu, X., Gao, D., Liu, Y., Wang, S., Lu, Q., Yin, S., Zhang, R., and Wang, S.: A recent high-resolution PM2.5 and VOCs speciated emission inventory from anthropogenic sources: A case study of central China, J. Clean. Prod., 386, 135795, https://doi.org/10.1016/j.jclepro.2022.135795, 2023.
Parrish, D., Allen, D., Bates, T., Estes, M., Fehsenfeld, F., Feingold, G., Ferrare, R., Hardesty, R., Meagher, J., Nielsen-Gammon, J., Pierce, R., Ryerson, T., Seinfeld, J., Ryerson, T., and Williams, E.: Overview of the Second Texas Air Quality Study (TexAQS II) and the Gulf of Mexico Atmospheric Composition and Climate Study (GoMACCS), JGR-Atmos, 114, D00F13, https://doi.org/10.1029/2009JD011842,2009.
Shi, Z., Li, J., Huang, L., Wang, P., Wu, L., Ying, Q., Zhang, H., Lu, L., Liu, X., Liao, H., and Hu, J.: Source apportionment of fine particulate matter in China in 2013 using a source-oriented chemical transport model, Sci. Total Environ., 601–602, 1476–1487, https://doi.org/10.1016/j.scitotenv.2017.06.019, 2017.
Ralph, A. W.: Numerical Initial Value Problems in Ordinary Differential Equations (C. William Gear), SIAM Rev., 15, 676–678, https://doi.org/10.1137/1015088, 1973.
Wang, P., Ying, Q., Zhang, H., Hu, J., Lin, Y., and Mao, H.: Source Apportionment of Secondary Organic Aerosol in China using a Regional Chemical Transport Model and Two Emission Inventories, Environ. Pollut., 237, 756–766, https://doi.org/10.1016/j.envpol.2017.10.122, 2018.
Wang, P., Chen, Y., Hu, J., Zhang, H., and Ying, Q.: Attribution of Tropospheric Ozone to NOx and VOC Emissions: Considering Ozone Formation in the Transition Regime, Environ. Sci. Technol., 53, 1404–1412, https://doi.org/10.1021/acs.est.8b05981, 2019a.
Wang, P., Chen, Y., Hu, J., Zhang, H., and Ying, Q.: Source apportionment of summertime ozone in China using a source-oriented chemical transport model, Atmos. Environ., 211, 79–90, https://doi.org/10.1016/j.atmosenv.2019.05.006, 2019b.
Wang, P., Wang, T., and Ying, Q.: Regional source apportionment of summertime ozone and its precursors in the megacities of Beijing and Shanghai using a source-oriented chemical transport model, Atmos. Environ., 224, 117337, https://doi.org/10.1016/j.atmosenv.2020.117337, 2020.
Ying, Q. and Kleeman, M. J.: Source contributions to the regional distribution of secondary particulate matter in California, Atmos. Environ., 40, 736–752, https://doi.org/10.1016/j.atmosenv.2005.10.007, 2006.
Ying, Q. and Krishnan, A.: Source contributions of volatile organic compounds to ozone formation in southeast Texas, J. Geophys. Res.-Atmos., 115, D17306, https://doi.org/10.1029/2010jd013931, 2010.
Ying, Q., Mysliwiec, M., and Kleeman, M. J.: Source apportionment of visibility impairment using a three-dimensional source-oriented air quality model, Environ. Sci. Technol., 38, 1089–1101, https://doi.org/10.1021/es0349305, 2004.
Ying, Q., Wu, L., and Zhang, H.: Local and inter-regional contributions to PM2.5 nitrate and sulfate in China, Atmos. Environ., 94, 582–592, https://doi.org/10.1016/j.atmosenv.2014.05.078, 2014.
Zhang, H., Linford, J. C., Sandu, A., and Sander, R.: Chemical Mechanism Solvers in Air Quality Models, Atmos. Environ., 2, 510–532, https://doi.org/10.3390/atmos2030510, 2011.
Zhang, H. L. and Ying, Q.: Contributions of local and regional sources of NOx to ozone concentrations in Southeast Texas, Atmos. Environ., 45, 2877–2887, https://doi.org/10.1016/j.atmosenv.2011.02.047, 2011.
Short summary
This paper introduces a novel approach for improving the computational efficiency and scalability of source-oriented chemical mechanisms by simplifying the representation of reactions involving source-tagged species and implementing a source-oriented Euler backward iterative (EBI) solver. These advancements reduce simulation times by up to 74 % while maintaining accuracy, offering significant practical benefits for long-term source apportionment studies.
This paper introduces a novel approach for improving the computational efficiency and...
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