Grantee Research Project Results

2023 Progress Report: A diagnostic package to facilitate and enhance chemical mechanism implementations within regional and global atmospheric chemistry models

EPA Grant Number: R840011
Title: A diagnostic package to facilitate and enhance chemical mechanism implementations within regional and global atmospheric chemistry models
Investigators: Nicely, Julie M , Keller, Christoph , Follette-Cook, Melanie , Tong, Daniel , Ivatt, Peter
Current Investigators: Nicely, Julie M , Tong, Daniel , Follette-Cook, Melanie , Keller, Christoph
Institution: University of Maryland - College Park , Morgan State University , Universities Space Research Association
EPA Project Officer: Chung, Serena
Project Period: August 1, 2020 through May 9, 2025
Project Period Covered by this Report: August 1, 2022 through July 31,2023
Project Amount: $796,885
RFA: Chemical Mechanisms to Address New Challenges in Air Quality Modeling (2019) RFA Text | Recipients Lists
Research Category: Watersheds , Endocrine Disruptors , Environmental Engineering , Air Quality and Air Toxics , Air

Objective:

The objective of this study is to develop 1) a diagnostic software package, based on machine learning, to identify the key elements of a chemical mechanism to aid the future development of air quality models & 2) a chemical mechanism emulator that can be used as an alternative, computationally inexpensive method to simulate atmospheric chemistry.

Progress Summary:

Machine learning framework for diagnosing and emulating air quality model chemical mechanisms is complete and application to GEOS-Chem is being finalized for completion of first publication for submission. The Python XGBoost framework emulates short- and long-term chemistry with stability and overall fidelity to capture unique events for various regimes. Surrogate models for chemistry of the planetary boundary layer vs. free troposphere and day vs. night are enabled for default use. Finalization of simulations for applying software package to global runs (as opposed to constrained by boundary conditions during development) and to aerosols is in progress.

Future Activities:

Upon finalization of GEOS-Chem simulations for first publication, we will then apply our chemistry emulation package to enable a super high-resolution simulation of GEOS-Chem chemistry within the NASA GEOS model. We will also apply the software package to the CMAQ model for an evaluation of its chemical mechanism relative to GEOS-Chem. We also intend to develop further the ability of the software package to identify and emulate more complex surrogate model chemical regimes, such as fire plumes, which are more difficult to distinguish and more challenging to simulate.

Journal Articles:

No journal articles submitted with this report: View all 4 publications for this project

Supplemental Keywords:

atmosphere, air quality, ozone, modeling, chemical sensitivity, model performance, model intercomparison, contiguous US, machine learning

Relevant Websites:

None

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.