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)
Chemistry–climate feedback of atmospheric methane in a methane-emission-flux-driven chemistry–climate model
Laura Stecher, Franziska Winterstein, Patrick Jöckel, Michael Ponater, Mariano Mertens, and Martin Dameris
Atmos. Chem. Phys., 25, 5133–5158, https://doi.org/10.5194/acp-25-5133-2025,https://doi.org/10.5194/acp-25-5133-2025, 2025
Short summary
Surface ozone trend variability across the United States and the impact of heat waves (1990–2023)
Kai-Lan Chang, Brian C. McDonald, Colin Harkins, and Owen R. Cooper
Atmos. Chem. Phys., 25, 5101–5132, https://doi.org/10.5194/acp-25-5101-2025,https://doi.org/10.5194/acp-25-5101-2025, 2025
Short summary
Sensitivity of climate effects of hydrogen to leakage size, location, and chemical background
Ragnhild Bieltvedt Skeie, Marit Sandstad, Srinath Krishnan, Gunnar Myhre, and Maria Sand
Atmos. Chem. Phys., 25, 4929–4942, https://doi.org/10.5194/acp-25-4929-2025,https://doi.org/10.5194/acp-25-4929-2025, 2025
Short summary
Evaluating tropospheric nitrogen dioxide in UKCA using OMI satellite retrievals over south and east Asia
Alok K. Pandey, David S. Stevenson, Alcide Zhao, Richard J. Pope, Ryan Hossaini, Krishan Kumar, and Martyn P. Chipperfield
Atmos. Chem. Phys., 25, 4785–4802, https://doi.org/10.5194/acp-25-4785-2025,https://doi.org/10.5194/acp-25-4785-2025, 2025
Short summary
Technical note: A comparative study of chemistry schemes for volcanic sulfur dioxide in Lagrangian transport simulations – a case study of the 2019 Raikoke eruption
Mingzhao Liu, Lars Hoffmann, Jens-Uwe Grooß, Zhongyin Cai, Sabine Grießbach, and Yi Heng
Atmos. Chem. Phys., 25, 4403–4418, https://doi.org/10.5194/acp-25-4403-2025,https://doi.org/10.5194/acp-25-4403-2025, 2025
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.
Share
Altmetrics
Final-revised paper
Preprint