© Imperial College LondonPage 1 CMAQ tools: PROCAN Andrea Fraser PhD student Supervised byProf. H ApSimon Prof. R Derwent

© Imperial College LondonPage 2 Process Analysis Process analysis is on option available from within CMAQ The analysis includes IPR Integrated Process Rate IRRIntegrated Reaction Rate The analysis is controlled by a command file (~/data/procan/pacp.inp)

© Imperial College LondonPage 3 Example scripts Example command file ~/demo-cmaq/cmaq/data/procan/pacp.sofcb4.inp Example build and run scripts ~/demo-cmaq/cmaq/scripts

© Imperial College LondonPage 4 Set up and run PROCAN Write a command file ~/demo-cmaq/cmaq/data/procan/pacp.sofcb4.inp Build PROCAN ~/scripts/procan/bldit.sof.procan Set the usual features compiler, ioapi, netCDF set APPL = sof set Projects = ~/models/PROCAN set Mechanism = cb4_ae3_aq this MUST be the same as in CCTM

© Imperial College LondonPage 5 Set up and run PROCAN Run PROCAN ~/scripts/procan/run.sof.procan –set CFG= sof –setenv PACP_INFILE ~/data/procan/pacp.sofcb4.inp This creates : –an executable file PACP_sof ( & cfg.sof) –a report file PA_REPORT –and control files PA_CMN.EXT PA_CTL.EXT PA_DAT.EXT The report file includes a description of the reactions included in the IRR and is a valuable source of information. If you want to run more than one PA move all the files into a sub-directory ~/scripts/procan/sof

© Imperial College LondonPage 6 Set up and run PROCAN Build CCTM including PROCAN ~ /scripts/cctm/bldit.sof.pgf –set APPL = sof –set PABase= ~/scripts/ –set PAOpt = procan/sof Run CCTM ~ /scripts/cctm/run.sof.pgf Need to set the PA domain within the run script Set beginning and end values for COLUMN ROW and LEVEL –setenv PA_BCOL_ECOL “1 48” –setenv PA_BROW_EROW “1 48” –setenv PA_BLEV_ELEV “1 23”

© Imperial College LondonPage 7 Summary: Set up and run PROCAN Write a command file –Containing IRR and IPR instructions Build PROCAN Run PROCAN –Check REPORT file –Move directories Build CCTM including PROCAN –May need to build 2 models with different PA Run CCTM

© Imperial College LondonPage 8 IPR Integrated Process Rate The terms used in IPR are different for different mass conservation mechanisms The YAMO mass-conservation scheme introduced in V4.5 must use PROCAN from v4.5.1 The mass-conservation scheme uses a single HADV in place of XADV and YADV Read the documentation associated with v4.5.1

© Imperial College LondonPage 9 Process Analysis release notes New combined operator names (created from base operator names): 1) ADV2 = XADV + YADV 2) ADV3 = XADV + YADV + ZADV 3) MADV = HADV + ZADV 4) TADV = XADV + YADV + ZADV + ADJC 5) TDIF = HDIF + VDIF 6) TRAN = XADV + YADV + ZADV + ADJC + HDIF + VDIF 7) TRNM = HADV + ZADV + HDIF + VDIF (1) is horizontal advection for the PPM scheme (2) is total advection without mixing adjustment for the PPM scheme (3) is total advection for the mass-conserving scheme (4) is total advection for the PPM scheme (5) is total diffusion (6) is total transport for the PPM scheme (7) is total transport for the mass-conserving scheme (1), (2), (4), and (6) can apply only to the PPM advection, whereas (3) and (7) can apply only to mass-conserving advection

© Imperial College LondonPage 10 IRR Integrated Reaction Rate IRR file can be a full analysis of all reactions or partial and define reactions via the command file There are a number of pre-programmed terms that can be used for species or defined families PROD[species] LOSS[species] NET[species] Or a new term can be defined specifying the reactions to be included

© Imperial College LondonPage 11 Sample pcap.inp file: pcap.sofcb4.inp ! IRRTYPE = NONE; ! IRRTYPE = FULL; IRRTYPE = PARTIAL; !================================== ! Family Definitions !================================== DEFINE FAMILY ASO4 = ASO4J + ASO4I; DEFINE FAMILY ANO3 = ANO3J + ANO3I; DEFINE FAMILY ANH4 = ANH4J + ANH4I; DEFINE FAMILY NOX = NO2 + NO; DEFINE FAMILY NOY = PAN + HONO + PNA + NO3 + 2*N2O5 + NTR + HNO3 + NO + NO2; DEFINE FAMILY RO2 = C2O3 + TO2 + ROR +HO2;

© Imperial College LondonPage 12 !================== ! IPR_OUTPUTS !================== IPR_OUTPUT O3 = TRNM + HADV + ZADV + HDIF + VDIF + DDEP + CLDS + CHEM ; IPR_OUTPUT NOX = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT NO = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT NO2 = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT NOY = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM + AERO ; IPR_OUTPUT ISOP = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT NH3 = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT SO2 = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + CHEM ; IPR_OUTPUT ASO4 = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + AERO ; IPR_OUTPUT ANO3 = TRNM + HADV + ZADV + HDIF + VDIF + EMIS + DDEP + CLDS + AERO ; IPR_OUTPUT ANH4 = TRNM + HADV + ZADV + HDIF + VDIF + DDEP + CLDS + AERO ;

© Imperial College LondonPage 13 !===================== ! IRR_OUTPUTS !===================== ! IRR_OUTPUTS Radicals !===================== IRR_OUTPUT LrRO2 = 1* + 1* * + 0.1* * ; IRR_OUTPUT PrRO2 = 1* + 1* + 1* + 1* + 1* + 1* * + 1* + 1* + 1* + 0.6* + 1* + 3* + 1* * + 1* * ; IRR_OUTPUT prodRO2 = PROD[RO2]; IRR_OUTPUT lossRO2 = LOSS[RO2]; IRR_OUTPUT RO2net = NET[RO2];

© Imperial College LondonPage 14 !======================== ! IRR_OUTPUTS Ozone !======================== IRR_OUTPUT O3prod = PROD[O3]; IRR_OUTPUT O3loss = LOSS[O3]; IRR_OUTPUT O3net = NET[O3]; IRR_OUTPUT Onet = NET[O]; IRR_OUTPUT O1Dnet = NET[O1D]; IRR_OUTPUT NOnet = NET[NO]; IRR_OUTPUT NO2net = NET[NO2]; ENDPA;

© Imperial College LondonPage 15 Process Analysis in use To optimize computing efficiency Run through CCTM with no PA - to create boundary and initial files Run just days of interest with PA For some types of analysis it may be necessary to use 2 different process analyses.

© Imperial College LondonPage 16 Spatial distribution of radical inter- conversion reactions producing RO 2 OH RO 2T 15/07/ :00

© Imperial College LondonPage 17 Relative flux through radical inter- conversion reactions producing RO 2 OH RO 2T 15/07/ :00 Reaction Flux ppb/hr

© Imperial College LondonPage 18 PA WARNING There are no system checks that the same chemical mechanism has been specified in both PROCAN and CCTM but they must be the same PROCAN cannot e used with all chemistry mechanisms and solvers. CMAQ v 4.5 includes the new mass conservation scheme YAMO but it is only incorporated into v4.5.1 PROCAN