Articles | Volume 22, issue 9
https://doi.org/10.5194/acp-22-6167-2022
https://doi.org/10.5194/acp-22-6167-2022
Research article
 | 
11 May 2022
Research article |  | 11 May 2022

Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction

Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard

Related authors

Biogenic and anthropogenic sources of isoprene and monoterpenes and their secondary organic aerosol in Delhi, India
Daniel J. Bryant, Beth S. Nelson, Stefan J. Swift, Sri Hapsari Budisulistiorini, Will S. Drysdale, Adam R. Vaughan, Mike J. Newland, James R. Hopkins, James M. Cash, Ben Langford, Eiko Nemitz, W. Joe F. Acton, C. Nicholas Hewitt, Tuhin Mandal, Bhola R. Gurjar, Shivani, Ranu Gadi, James D. Lee, Andrew R. Rickard, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 23, 61–83, https://doi.org/10.5194/acp-23-61-2023,https://doi.org/10.5194/acp-23-61-2023, 2023
Short summary
In situ ozone production is highly sensitive to volatile organic compounds in Delhi, India
Beth S. Nelson, Gareth J. Stewart, Will S. Drysdale, Mike J. Newland, Adam R. Vaughan, Rachel E. Dunmore, Pete M. Edwards, Alastair C. Lewis, Jacqueline F. Hamilton, W. Joe Acton, C. Nicholas Hewitt, Leigh R. Crilley, Mohammed S. Alam, Ülkü A. Şahin, David C. S. Beddows, William J. Bloss, Eloise Slater, Lisa K. Whalley, Dwayne E. Heard, James M. Cash, Ben Langford, Eiko Nemitz, Roberto Sommariva, Sam Cox, Shivani, Ranu Gadi, Bhola R. Gurjar, James R. Hopkins, Andrew R. Rickard, and James D. Lee
Atmos. Chem. Phys., 21, 13609–13630, https://doi.org/10.5194/acp-21-13609-2021,https://doi.org/10.5194/acp-21-13609-2021, 2021
Short summary
Low-NO atmospheric oxidation pathways in a polluted megacity
Mike J. Newland, Daniel J. Bryant, Rachel E. Dunmore, Thomas J. Bannan, W. Joe F. Acton, Ben Langford, James R. Hopkins, Freya A. Squires, William Dixon, William S. Drysdale, Peter D. Ivatt, Mathew J. Evans, Peter M. Edwards, Lisa K. Whalley, Dwayne E. Heard, Eloise J. Slater, Robert Woodward-Massey, Chunxiang Ye, Archit Mehra, Stephen D. Worrall, Asan Bacak, Hugh Coe, Carl J. Percival, C. Nicholas Hewitt, James D. Lee, Tianqu Cui, Jason D. Surratt, Xinming Wang, Alastair C. Lewis, Andrew R. Rickard, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 21, 1613–1625, https://doi.org/10.5194/acp-21-1613-2021,https://doi.org/10.5194/acp-21-1613-2021, 2021
Short summary
Estimation of rate coefficients for the reactions of O3 with unsaturated organic compounds for use in automated mechanism construction
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Mike J. Newland, and Andrew R. Rickard
Atmos. Chem. Phys., 20, 12921–12937, https://doi.org/10.5194/acp-20-12921-2020,https://doi.org/10.5194/acp-20-12921-2020, 2020
Short summary
Evaluation of the chemical composition of gas- and particle-phase products of aromatic oxidation
Archit Mehra, Yuwei Wang, Jordan E. Krechmer, Andrew Lambe, Francesca Majluf, Melissa A. Morris, Michael Priestley, Thomas J. Bannan, Daniel J. Bryant, Kelly L. Pereira, Jacqueline F. Hamilton, Andrew R. Rickard, Mike J. Newland, Harald Stark, Philip Croteau, John T. Jayne, Douglas R. Worsnop, Manjula R. Canagaratna, Lin Wang, and Hugh Coe
Atmos. Chem. Phys., 20, 9783–9803, https://doi.org/10.5194/acp-20-9783-2020,https://doi.org/10.5194/acp-20-9783-2020, 2020
Short summary

Related subject area

Subject: Gases | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
A CO2–Δ14CO2 inversion setup for estimating European fossil CO2 emissions
Carlos Gómez-Ortiz, Guillaume Monteil, Sourish Basu, and Marko Scholze
Atmos. Chem. Phys., 25, 397–424, https://doi.org/10.5194/acp-25-397-2025,https://doi.org/10.5194/acp-25-397-2025, 2025
Short summary
Maximum ozone concentrations in the southwestern US and Texas: implications of the growing predominance of the background contribution
David D. Parrish, Ian C. Faloona, and Richard G. Derwent
Atmos. Chem. Phys., 25, 263–289, https://doi.org/10.5194/acp-25-263-2025,https://doi.org/10.5194/acp-25-263-2025, 2025
Short summary
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
Atmos. Chem. Phys., 25, 199–242, https://doi.org/10.5194/acp-25-199-2025,https://doi.org/10.5194/acp-25-199-2025, 2025
Short summary
Seasonal, regional, and vertical characteristics of high-carbon-monoxide plumes along with their associated ozone anomalies, as seen by IAGOS between 2002 and 2019
Thibaut Lebourgeois, Bastien Sauvage, Pawel Wolff, Béatrice Josse, Virginie Marécal, Yasmine Bennouna, Romain Blot, Damien Boulanger, Hannah Clark, Jean-Marc Cousin, Philippe Nedelec, and Valérie Thouret
Atmos. Chem. Phys., 24, 13975–14004, https://doi.org/10.5194/acp-24-13975-2024,https://doi.org/10.5194/acp-24-13975-2024, 2024
Short summary
The potential of drone observations to improve air quality predictions by 4D-Var
Hassnae Erraji, Philipp Franke, Astrid Lampert, Tobias Schuldt, Ralf Tillmann, Andreas Wahner, and Anne Caroline Lange
Atmos. Chem. Phys., 24, 13913–13934, https://doi.org/10.5194/acp-24-13913-2024,https://doi.org/10.5194/acp-24-13913-2024, 2024
Short summary

Cited articles

Ahrens, J., Carlsson, P. T. M., Hertl, N., Olzmann, M., Pfeifle, M., Wolf, J. L., and Zeuch, T.: Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-pinene and Their Reactivity towards Sulfur Dioxide, Angew. Chem., 53, 715–719, 2014. 
Alam, M. S., Camredon, M., Rickard, A. R., Carr, T., Wyche, K. P., Hornsby, K. E., Monks, P. S., and Bloss, W. J.: Total radical yields from tropospheric ethene ozonolysis, Phys. Chem. Chem. Phys., 13, 11002–11015, 2011. 
Almatarneh, M. H., Elayan, I. A., Altarawneh, M., and Hollett, J. W.: A computational study of the ozonolysis of sabinene, Theor. Chem. Acc., 138, 1–14, 2019. 
Al Mulla, I., Viera, L., Morris, R., Sidebottom, H., Treacy, J., and Mellouki, A.: Kinetics and Mechanisms for the Reactions of Ozone with Unsaturated Oxygenated Compounds, Chemphyschem, 11, 4069–4078, 2010. 
Anglada, J. M., Bofill, J. M., Olivella, S., and Solé, A.: Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2 and H2, J. Phys. Chem. A, 102, 3398–3406, 1998. 
Download
Short summary
Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give a range of closed-shell and radical products, including OH. Therefore it is essential to accurately represent the chemistry of Criegee intermediates in atmospheric models in order to understand their impacts on atmospheric composition. Here we provide a mechanism construction protocol by which the central features of alkene ozonolysis chemistry can be included in an automatic mechanism generator.
Altmetrics
Final-revised paper
Preprint