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Comprehensive Update Across All Modules Following GEOS-CHEM #98

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@jialinl6 jialinl6 commented Oct 2, 2024

a. Include HNO3 in SuperFast and dry deposition, add third-body reaction ✅
b. Remove reaction 13b and species CH3O
c. Change the rate of O(1D) + H2O from 2.2*10^-10 to 1.45*10^-10*exp(89/T)
d. Finish #TODOs, such as removing the unknown constant c = 2.46e10 in SuperFast reaction rate, and adding two branches of CH2O photolysis. ✅

After updating the documentation and tests, I ran some simulations for the box model; everything worked fine with changes a-c. However, the system became extremely unstable after the change d.
The reason is the unit inconsistency between the reaction rate and the species for the second reaction. Therefore, I looked deeper into the GEOS-CHEM KPP module, SuperFast Paper, and other papers providing the same reaction rate value. I finally confirmed that the second reaction rate should be in units of "cm³/molec/s," and I transformed those values with species in units of "ppb" using Avogadro's number constant and a new parameter, air_volume. This happens to be close to the unknown constant c deleted. (I should have added notes to the calculated numbers in the code.)

This pull request is not ready to be pulled because:
a. I need to update tests and documentation with the changes and unit conversions, and hopefully run the box model/3D model with better results.
b. The Fullchem mechanism experienced the same unit inconsistency problem for the second and subsequent reactions, which needs to be fixed.
c. I still haven't found a better way to include pressure P in SuperFast. If I don't include it in SuperFast, I won't be able to do the unit conversion when coupling NEI2016 and SuperFast.

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codecov bot commented Oct 7, 2024

Codecov Report

Attention: Patch coverage is 91.66667% with 2 lines in your changes missing coverage. Please review.

Project coverage is 3.77%. Comparing base (a5dafb7) to head (4d711fc).
Report is 8 commits behind head on main.

Files with missing lines Patch % Lines
src/Fast-JX.jl 75.00% 1 Missing ⚠️
src/fastjx_couplings.jl 50.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #98       +/-   ##
==========================================
- Coverage   99.08%   3.77%   -95.31%     
==========================================
  Files           7       7               
  Lines         545    1720     +1175     
==========================================
- Hits          540      65      -475     
- Misses          5    1655     +1650     

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