Scott Archer-Nicholls & Douglas Lowe.						 			18/12/2013

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Supplementary Material for: 
	"Gaseous chemistry and aerosol mechanism developments 
	for the online regional model, WRF-Chem"
	
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	Rate Corrections For CRIv2-R5 Mechanism In WRF-Chem V3.5.1
	
This folder contains the KPP files used for the running of the CRIv2-R5 mechanism in 
the WRF-Chem model, as used in the above paper. The CRIv2-R5 mechanism is available 
for use in WRF-Chem V3.5.1, however some 3-body reactions included in the code 
released in 3.5.1 use out of date or incorrect reaction rates. These files here correct 
those rates, and should be used instead of the files included in WRF-Chem 3.5.1. 
The CRIv2-R5 schemes in WRF-Chem 3.6 and later will include the correct rates, so will
not need this correction.

The CRIv2-R5 mechanism can be used with the following options in namelist.input:

	chem opt=600. 	CRIv2-R5 chemical mechanism.
	
	chem opt=601. 	CRIv2-R5 chemical mechanism with 8-bin MOSAIC aerosol 
					including some aqueous reactions.
	
	chem opt=611. 	CRIv2-R5 chemical mechanism with 4-bin MOSAIC aerosol 
					including some aqueous reactions.

Corresponding to KPP files crimech, cri_mosaic_8bin_aq and cri_mosaic_4bin_aq 
respectively.

Following investigation, several bugs were discovered in  the released version of
CRIv2-R5, where some 3-body reactions were found to use out of date or incorrect 
reaction rates. 

Changes were made to the reaction rates within the KPP mechanism in order to make 
compliant with IUPAC recommendations. The following reaction rates were edited:

{119:024} OH + NO = HONO :	KMT_OH_NO( TEMP, C_M) ;
{140:045} OH + C2H4 = HOCH2CH2O2 : KMT_IUPAC(8.6D-29, 3.1_dp, 9.0D-12, 0.85_dp, 0.48_dp, TEMP,C_M) ;                  
{141:046} OH + C3H6 = RN9O2 : KMT_IUPAC(8.0D-27, 3.5_dp, 3.0D-11, 1.0_dp, 0.5_dp, TEMP,C_M) ;    

To use replace the old files copy (and rename) "crimech.eqn" to:
chem/KPP/mechanisms/crimech/crimech.eqn
chem/KPP/mechanisms/cri_mosaic_4bin_aq/cri_mosaic_4bin_aq.eqn
chem/KPP/mechanisms/cri_mosaic_8bin_aq/cri_mosaic_8bin_aq.eqn

And also copy (and rename) "crimech.def" to:
chem/KPP/mechanisms/crimech/crimech.def
chem/KPP/mechanisms/cri_mosaic_4bin_aq/cri_mosaic_4bin_aq.def
chem/KPP/mechanisms/cri_mosaic_8bin_aq/cri_mosaic_8bin_aq.def


The crimech.spc, crimech.kpp and crimech_wrfkpp.equiv files in the supplementary material 
have been included for completeness and are identical to those currently in the WRF-Chem.
It is not required to replace these files in WRF-Chem. 


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For further information on the CRIv2-R5 mechanism, please see the CRI website:
	http://mcm.leeds.ac.uk/CRI/project.htt

or the papers:
	
Jenkin, et al.: A Common Representative Intermediates (CRI) mechanism for 
	VOC degradation. Part 1: Gas phase mechanism development, Atmos. Env., 
	42, 7185–7195, doi:10.1016/j.atmosenv.2008.07.028, 2008.
	
Watson, et al.: Common Representative Intermediates (CRI) mechanism for 
	VOC degradation. Part 2: Gas phase mechanism reduction, Atmos. Environ., 
	42, 7196–7204, doi:10.1016/jatmosenv.2008.07.034, 2008
	
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