Chemistry for RCOOH, monoterpenes, new PNs and ANs from Travis et al. (2024)

[ktravis213]

Name and Institution (Required)

Name: Katherine Travis
Institution: NASA LaRC

Describe the update

This update provides new chemistry for RCOOH, monoterpenes, new PNs (PHAN, MEKPN, APAN, LIMPAN, PINPAN, AROMPN) and a new AN (RNO3).

Must be merged concurrently with: geoschem/HEMCO#285, which contains the corresponding emissions updates to GFED and FINN biomass extensions.

Expected changes

The paper describes that there will be small (+/-1 ppb changes in ozone) as a result of the new peroxynitrate (PN) species.

Reference(s)

https://egusphere.copernicus.org/preprints/2024/egusphere-2024-951/

[yantosca]

Thanks @ktravis and @msulprizio. I've opened a new branch off of 14.3. 0 (the parent commit) and pulled in the updates. This can go in following PR #2352.

[yantosca]

All GCHP integration tests passed:

==============================================================================
GCHP: Execution Test Results

GCHP      #136fa70 GEOS-Chem submod update: Merge PR #2398 (Uncomment cations for HETP)
GEOS-Chem #38b6d1801 Update HEMCO_Config.rc for CESM with Kelvin Bates emissions updates
HEMCO     #

Number of execution tests: 11

Submitted as SLURM job: 42874275
==============================================================================
 
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%%%  All execution tests passed!  %%%
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[yantosca]

All GEOS-Chem Classic integration tests passed:

==============================================================================
GEOS-Chem Classic: Execution Test Results

GCClassic #6f22240 GEOS-Chem submod update: Merge PR #2398 (Uncomment cations for HETP)
GEOS-Chem #38b6d1801 Update HEMCO_Config.rc for CESM with Kelvin Bates emissions updates
HEMCO     #3076296 Species ACR should use index #41 in hcox_gfed_include_gfed4.H

Using 24 OpenMP threads
Number of execution tests: 28

Submitted as SLURM job: 42874229
==============================================================================
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%  All execution tests passed!  %%%
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[yantosca]

Hi @ktravis213 @kelvinhb @msulprizio: I ran a benchmark to test these changes. The plots are in our Google Drive, and here is a link that you should be able to view them at:

• https://drive.google.com/drive/folders/1SlWvBitzmYPm5uoKXUX-YIdUv8c8uRTY?usp=sharing

Also note: We know there is a big slowdown in the code but that is caused by Photolysis (see #2416). @lizziel is working on a fix for that.

There is a small decrease in the mean OH. Also

###############################################################################
### OH Metrics
### Ref = 14.5.0-alpha.4 (ALK4 + R4N2 fixes from @JFBrewer)
### Dev = 14.5.0-alpha.5 (Chemistry + Emission updates from @ktravis213 and @kelvinhb)
###############################################################################

------------------------------------------------------------
Global mass-weighted OH concentration [10^5 molec cm^-3]
------------------------------------------------------------
Ref      : 13.67824118787
Dev      : 13.64446964510
Abs diff : -0.03377154277
%   diff : -0.246900

------------------------------------------------------------
CH3CCl3 (aka MCF) lifetime w/r/t tropospheric OH [years]
------------------------------------------------------------
Ref      :  4.480028
Dev      :  4.497625
Abs diff :  0.017597
%   diff :  0.392790

------------------------------------------------------------
CH4 lifetime w/r/t tropospheric OH [years]
------------------------------------------------------------
Ref      :  7.550699
Dev      :  7.581547
Abs diff :  0.030848
%   diff :  0.408541

Also, O3 at the surface shows up to 5% decrease over continents (most pronounced over N. boreal regions and the Amazon), with a corresponding increase over the N. Pacific basin.

Please take a look at the results and let me know what you think. If this looks OK I will go ahead and merge this in.

[kelvinhb]

Hi team -- at first pass these changes look reasonable to me; I'd be curious if Katie has any different expectations about the direction or magnitude of OH & ozone changes, but I'd say they seem alright (and honestly smaller than expected). One question this brings up is whether we want to make changes to our lists of families / categories / lumped species for the sake of benchmarking, since now there are additional primary organics (e.g. ALK6, TMB), secondary organics (e.g. R6P, HACTA), NOy's (e.g. APAN, PHAN), RO2's, and maybe other members of these various groups. Doesn't have to happen immediately, but down the line it'd probably be good to update these with each new version number (especially since multiple simultaneous updates will probably affect this -- thinking about Jared's R4N2 update here too).

[yantosca]

Thanks @kelvinhb. Yes, we'd have to edit these files in GCPy to add the extra species:

• gcpy/benchmark/modules/benchmark_categories.yml
• gcpy/benchmark/modules/emission_species.yml
• gcpy/benchmark/modules/lumped_species.yml

[yantosca]

I opened a companion GCPy PR at: geoschem/gcpy#331