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[BUG] Typo in fullchem.eqn in KPP/fullchem #841

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viral211 opened this issue Aug 25, 2021 · 5 comments · Fixed by #914
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[BUG] Typo in fullchem.eqn in KPP/fullchem #841

viral211 opened this issue Aug 25, 2021 · 5 comments · Fixed by #914
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@yantosca
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category: Bug Something isn't working topic: Chemical Mechanisms Related to KPP and/or GEOS-Chem chemistry mechanisms
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13.3.0

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@viral211
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There is a typo in the following reactions in fullchem.eqn:

geos-chem/KPP/fullchem/fullchem.eqn

Lines 1358 to 1360 in d7baeb8

ClNO2 + SALACL = Cl2 + HNO3 : HET(ind_ClNO2,1); {2018/01/22; XW}
ClNO2 + SALCCL = Cl2 + HNO3 : HET(ind_ClNO2,2); {2018/01/22; XW}
ClNO2 + HCl = Cl2 + HNO3 : HET(ind_ClNO2,3); {2018/01/22; XW}

The product in these reactions should be HNO2, instead of HNO3 (cf. Table 2, Reaction R7 in Wang et al. 2019). Xuan Wang confirms and says that the fix should have only a minor effect.
@viral211 viral211 added the category: Bug Something isn't working label Aug 25, 2021
@yantosca Octobox
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Thanks @viral211. I think we can get this into 13.2.1.

@msulprizio
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I would recommend putting this into 13.3.0 instead since it will change benchmark output. We can always add it to the bugfixes branch in the meantime to users may access the fix sooner than the 13.3.0 release.

@yantosca
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Will do @msulprizio.

@yantosca yantosca self-assigned this Aug 26, 2021
@yantosca yantosca added this to the 13.3.0 milestone Aug 26, 2021
@yantosca yantosca added the topic: Chemical Mechanisms Related to KPP and/or GEOS-Chem chemistry mechanisms label Aug 26, 2021
yantosca added a commit that referenced this issue Sep 24, 2021
@yantosca
ClNO2 + {SALACL,SALCCL,HCL} hetchem rxns should yield HNO2, not HNO3
14dca24 
This commit addresses the issue raised in geoschem/geos-chem #841

The following hetchem reactions:

 ClNO2 + SALACL
 ClNO2 + SALCCL
 ClNO2 + HCl

should all yield as products Cl2 + HNO2, but the reactions as listed
yielded Cl2 + HNO3.  The KPP equation files have now been updated
and the fullchem mechanism files regenerated.

KPP/aciduptake/aciduptake.eqn
KPP/fullchem/fullchem.eqn
- Fixed erroneous ClNO2 hetchem rxns described above

KPP/fullchem/gckpp.map
KPP/fullchem/gckpp_*.F90
- Rebuilt with KPP 2.3.3_gc

Signed-off-by: Bob Yantosca <yantosca@seas.harvard.edu>
@yantosca yantosca mentioned this issue Sep 24, 2021
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@yantosca yantosca linked a pull request Sep 24, 2021 that will close this issue
[PULL REQUEST] ClNO2 + {SALACL,SALCCL,HCL} hetchem rxns should yield HNO2, not HNO3 #914
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@yantosca
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This is now fixed with commit 14dca24.

lizziel pushed a commit that referenced this issue Sep 28, 2021
@yantosca @lizziel
ClNO2 + {SALACL,SALCCL,HCL} hetchem rxns should yield HNO2, not HNO3
62619f7 
This commit addresses the issue raised in geoschem/geos-chem #841

The following hetchem reactions:

 ClNO2 + SALACL
 ClNO2 + SALCCL
 ClNO2 + HCl

should all yield as products Cl2 + HNO2, but the reactions as listed
yielded Cl2 + HNO3.  The KPP equation files have now been updated
and the fullchem mechanism files regenerated.

KPP/aciduptake/aciduptake.eqn
KPP/fullchem/fullchem.eqn
- Fixed erroneous ClNO2 hetchem rxns described above

KPP/fullchem/gckpp.map
KPP/fullchem/gckpp_*.F90
- Rebuilt with KPP 2.3.3_gc

Signed-off-by: Bob Yantosca <yantosca@seas.harvard.edu>
@msulprizio
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This update was tested with 1-month internal benchmark 13.3.0-alpha.6. Results may be viewed at http://ftp.as.harvard.edu/gcgrid/geos-chem/validation/InternalBenchmarks/GCC_13.3.0-alpha.6/. The OH metrics are included below for quick review:

###############################################################################
### OH Metrics
### Ref = GCC_13.3.0-alpha.5; Dev = GCC_13.3.0-alpha.6
###############################################################################

------------------------------------------------------------
Global mass-weighted OH concentration [10^5 molec cm^-3]
------------------------------------------------------------
Ref      : 11.80156821346
Dev      : 11.80178350713
Abs diff :  0.00021529366
%   diff :  0.001824

------------------------------------------------------------
CH3CCl3 (aka MCF) lifetime w/r/t tropospheric OH [years]
------------------------------------------------------------
Ref      :  5.240901
Dev      :  5.240778
Abs diff : -0.000123
%   diff : -0.002342

------------------------------------------------------------
CH4 lifetime w/r/t tropospheric OH [years]
------------------------------------------------------------
Ref      :  8.831226
Dev      :  8.831014
Abs diff : -0.000212
%   diff : -0.002398

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Labels
category: Bug Something isn't working topic: Chemical Mechanisms Related to KPP and/or GEOS-Chem chemistry mechanisms
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Milestone
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@msulprizio @yantosca @viral211