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Journal Article Ppublish 15 citations

PubMed: 39872380 DOI: 10.5194/gmd-16-1801-2023

AMORE-Isoprene v1.0: a new reduced mechanism for gas-phase isoprene oxidation.

Geosci Model Dev 16(6):1801-1821

Authors: Forwood Wiser, Bryan K Place, Siddhartha Sen, Havala O T Pye, Benjamin Yang, Daniel M Westervelt, Daven K Henze, Arlene M Fiore, V Faye McNeill

Affiliations

  • Department of Chemical Engineering, Columbia University, New York, NY 10027, USA.
  • Office of Research and Development, Environmental Protection Agency, Research Triangle Park, NC 27711, USA.
  • Microsoft Research, New York, NY 10012, USA.
  • Lamont-Doherty Earth Observatory of Columbia University, Palisades, NY 10964, USA. Department of Earth and Environmental Sciences, Columbia University, New York, NY 10027, USA.
  • Lamont-Doherty Earth Observatory of Columbia University, Palisades, NY 10964, USA.
  • NASA Goddard Institute for Space Studies, New York, NY 10025, USA.
  • Department of Mechanical Engineering, University of Colorado, Boulder, Boulder, CO 80309, USA.
  • Department of Earth, Atmospheric, and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
  • Department of Earth and Environmental Sciences, Columbia University, New York, NY 10027, USA.
  • Department of Chemical Engineering, Columbia University, New York, NY 10027, USA. Department of Earth and Environmental Sciences, Columbia University, New York, NY 10027, USA.

Abstract

Gas-phase oxidation of isoprene by ozone (O 3) and the hydroxyl (OH) and nitrate (NO 3) radicals significantly impacts tropospheric oxidant levels and secondary organic aerosol formation. The most comprehensive and up-to-date chemical mechanism for isoprene oxidation consists of several hundred species and over 800 reactions. Therefore, the computational expense of including the entire mechanism in large-scale atmospheric chemical transport models is usually prohibitive, and most models employ reduced isoprene mechanisms ranging in size from ~ 10 to ~ 200 species. We have developed a new reduced isoprene oxidation mechanism using a directed-graph path-based automated model reduction approach, with minimal manual adjustment of the output mechanism. The approach takes as inputs a full isoprene oxidation mechanism, the environmental parameter space, and a list of priority species which are protected from elimination during the reduction process. Our reduced mechanism, AMORE-Isoprene (where AMORE stands for Automated Model Reduction), consists of 12 species which are unique to the isoprene mechanism as well as 22 reactions. We demonstrate its performance in a box model in comparison with experimental data from the literature and other current isoprene oxidation mechanisms. AMORE-Isoprene's performance with respect to predicting the time evolution of isoprene oxidation products, including isoprene epoxydiols (IEPOX) and formaldehyde, is favorable compared with other similarly sized mechanisms. When AMORE-Isoprene is included in the Community Regional Atmospheric Chemistry Multiphase Mechanism 1.0 (CRACMM1AMORE) in the Community Multiscale Air Quality Model (CMAQ, v5.3.3), O 3 and formaldehyde agreement with Environmental Protection Agency (EPA) Air Quality System observations is improved. O 3 bias is reduced by 3.4ppb under daytime conditions for O 3 concentrations over 50 ppb. Formaldehyde bias is reduced by 0.26 ppb on average for all formaldehyde measurements compared with the base CRACMM1. There was no significant change in computation time between CRACMM1AMORE and the base CRACMM. AMORE-Isoprene shows a 35 % improvement in agreement between simulated IEPOX concentrations and chamber data over the base CRACMM1 mechanism when compared in the Framework for 0-D Atmospheric Modeling (F0AM) box model framework. This work demonstrates a new highly reduced isoprene mechanism and shows the potential value of automated model reduction for complex reaction systems.

MeSH

Bias, Formaldehyde, Work

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