Grantee Research Project Results

2024 Progress Report: Automated model reduction for atmospheric chemical mechanisms

EPA Grant Number: R840013
Title: Automated model reduction for atmospheric chemical mechanisms
Investigators: McNeill, V. Faye , Fiore, Arlene M , Westervelt, Daniel , Henze, Daven
Institution: Columbia University in the City of New York
EPA Project Officer: Chung, Serena
Project Period: August 1, 2020 through July 31, 2023 (Extended to July 31, 2025)
Project Period Covered by this Report: August 1, 2023 through July 31,2024
Project Amount: $799,699
RFA: Chemical Mechanisms to Address New Challenges in Air Quality Modeling (2019) RFA Text | Recipients Lists
Research Category: Air , Air Quality and Air Toxics

Objective:

To develop an automated mechanism reduction algorithm for generating high quality reduced atmospheric chemical mechanisms.

Progress Summary:

AMORE 1.0 , an algorithm and testing framework for automated model reduction, was developed and applied to generated a reduced model of atmospheric isoprene oxidation, AMORE-Isoprene. AMORE-Isoprene has been tested in comparison to existing reduced isoprene oxidation models and laboratory data, and shown to be accurate and computationally efficient. AMORE-Isoprene was implemented into the CRACMM mechanism for CMAQ by Havala Pye and Bryan Pace, initially as an option, and is now part of the base CRACMM. AMORE-Isoprene has also been implemented into GEOS-Chem and tested. AMORE-Isoprene is smaller and therefore more computationally efficient than the default isoprene oxidation mechanism in GEOS-Chem but similarly accurate. The advances of this project have been incorporated into the latest generation of CMAQ and are contributing to improved air quality predictions.

Future Activities:

Publication of new generation AMORE 2.0 algorithm which is more fully automated and can reduce multiple chemical networks simultaneously, and neural net approach for model reduction. Application of AMORE 2.0 to the atmospheric oxidation of a-pinene and other monoterpenes. Packaging of AMORE tools and AMORE-generated reduced mechanisms for community dissemination.

Journal Articles on this Report : 5 Displayed | Download in RIS Format

Publications Views
Other project views:	All 8 publications	6 publications in selected types	All 6 journal articles

Publications
Type	Citation	Project	Document Sources
Journal Article	Pye HOT, Xu L, Henderson BH, Pagonis D, Campuzano-Jost P, Guo H, et al. Evolution of reactive organic compounds and their potential health risk in wildfire smoke. Environmental Science & Technology. 2024;58(44):19785-96.	R840013 (2024)	Abstract: ACS - Abstract HTML Exit
Journal Article	Wiser F, Place BK, Sen S, Pye HOT, Yang B, Westervelt DM, Henze DK, Fiore AM, McNeill VF. AMORE-Isoprene v1.0:a new reduced mechanism for gas-phase isoprene oxidation. Geoscientific Model Development 2023;16:1801–21. doi:10.5194/gmd-16-1801-2023.	R840013 (2023) R840013 (2024)	Full-text: Copernicus - Full text HTML Exit
Journal Article	Yang B, Wiser FC, McNeill VF, Fiore AM, Tao M, Henze DK, Siddhartha S, Westervelt D. Implementation and evaluation of the automated model reduction (AMORE) version 1.1 isoprene oxidation mechanism in GEOS-Chem. Environmental Science: Atmospheres. 2023;3(12):1820-33.	R840013 (2024)	Abstract: Royal Society of Chemistry - Abstract HTML Exit
Journal Article	Pye HOT, Schwantes RH, Barsanti KC, McNeill VF, Wolfe GM. Leveraging scientific community knowledge for air quality model chemistry parameterizations. EM:The Magazine for Environmental Managers. Air and Waste Management Association; 2024 Jan; 24-31.	R840013 (2024)	Full-text: AWMA - Full text PDF Exit
Journal Article	Skipper TN, D'Ambro EL, Wiser FC, McNeill VF, Schwantes RH, Henderson BH, et al. Role of chemical production and depositional losses on formaldehyde in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM). Atmospheric Chemistry and Physics. 2024;24(22):12903-24.	R840013 (2024)	Full-text: Copernicus - Full text HTML Exit

Supplemental Keywords:

isoprene, mechanism reduction, atmospheric chemistry, graph theory, air quality

Relevant Websites:

McNeill Group @ Columbia University Exit

Progress and Final Reports:

Original Abstract

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.