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AtChem / AtChem2

Atmospheric chemistry box-model for the MCM
MIT License
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Support for CRI mechanism #494

Open ydwangcn opened 1 year ago

ydwangcn commented 1 year ago

As I know the AtChem2 model uses the ~/AtChem2/mcm/peroxy-radicals_v3.x file as the reference RO2 list when building the AtChem2 model with a mechanism file. It means some RO2 species mentioned in the mechanism file does not exist in the reference RO2 list file, when it shows the "XYZ NOT found in the reference RO2 list“ warning messages.

But the problem is the CRI mechanism is a reduced mechanism, it does not have a particular and exactly RO2 species, it uses some simplified names (such as RN9O2, RN12O2, RI12O2, RN15O2,RN15AO2, RI15O2, RN17O2), which is totally not in the peroxy-radicals_v3.x file. So how can I continue to use the AtChem2 model with the CRI mechanism, I don't think it will simulate out the correct result when the whole RO2 part are not found in the reference list. By the way the reason I am going to use the CRI mechanism is to reduce the running time of the model.

Thanks a lot!

rs028 commented 1 year ago

@ydwangcn you are correct that we don't have a reference RO2 list for CRI and I will look into that to procure the file. This may take a while, but in the meantime I can suggest you generate your own file from the summation that is present in the facsimile file you download from the CRI website. This will be something like:

RO2 = CH3O2 + C2H5O2 + IC3H7O2 + RN10O2 + CH3CO3 + HOCH2CH2O2 + RN8O2 +
 RN9O2 + C2H5CO3 + HOCH2CO3 ;

Just remove RO2 = and the + and ; signs. Create a file in the mcm directory and modify the script build/mech_converter.py to use that file instead of the default peroxy-radicals_v3.1.1

Hope this helps.

rs028 commented 1 year ago

CRI is a condensed version of the MCM and it should be fairly straightforward to add support for it.