TSD-1 d



## 8hr Oz one Modeling using the SMOKE/CMAQ system

Bureau of

Air Qualit y Anal ysis a nd Research Division o f Air Reso urces Ne w York State Depart me nt o f Environ me ntal Con servation

Alba ny , NY 12233

February 1, 2006

1Air Qualit y Modeling Do ma in

The model ing doma in utilized in this application represented a sub-s et of the inter- RPO’ s continent al mode ling domain that covered the entire 48-state region with emphasis on the Ozone Transport Region. The OTC mode ling dom ain at 12kmhorizontal mesh is displa ye d in Figure 1 is part of the 36kmcontinent al doma in thatis designed to provide boundar y conditions (BCs). The particulars of the two modeling domains are: The 36km doma in covered the continent al U S by a 149 b y 129 mesh in the east- we st and north- s outh directions, respectivel y. The domain is based on La mbertConformal Projection with the centerat (97oW 40 oN ) and parallels at 33 oN and 45 oN. A s evident from Figure 1, the 12km domain utilized in this anal y sis covers most areas of the eastern US and has 172 by 172 mesh in the horizontal. Both domains utili ze 22 la ye rs in the vertica l extending to about 16km with 16 lay er s placedwithin the lower 3km. Photoche mic al Modeling -- CM AQ The CM AQ (version 4.5.1) with CB4 che mistr y , aerosol modul e for PM 2. 5 and RA DM cloud scheme wa s utiliz ed in this study

. P hotoche mi cal model ing was performed with the CCTM software that is part of the C MAQ modeling package. Ver sion 4.5.1 of this mode ling s oftware wa s obtained from the CMA S mod eling center at http://www.c mascen ter.org . The following module options were used in compil ing the CCTM executabl e:

• Horizontal advection : y a mo • Vertical advection: y a mo • Horizontal diffusion: mul tiscal e • Vertical diffusion: edd y • Plume- in-Grid: non operational • Gas phase chem ica l mech anism : CB-4 • Chem ica l solver: EBI • Aerosol modul e: aero3 • Process anal ys is: non operational The following computa tional choices were made during compi lat ion:

• Compi ler ver sion: PGI 6.0 • Fortran compil erflags: -M fixed -Mextend -B static -O 2 -modu le ${M ODLOC } -I. • C comp iler flags : -v -O2 -I${ MPICH }/include • IOA PI librar y : version 3.0 • NETCDF librar y: version 3.6.0 • Parallel processing librar y version: mp ich 1.2.6 • Static compil ation on 32-bit s ys tem The following choices were m ade for running the executabl e:

2• Number of proces sors: 8

• Domain decomposi tion for paralle l processing: 4 columns, 2 rows • Number of s pecies written to the lay er - 1 hourly

- average concentration output (ACO NC) file: 39 ( O3, NO, C O, NO2, H NO3, N 2O5, H ONO, P NA, P AN, NTR, NH3, S O2, FO RM, ALD2, P AR, OLE, ETH, TOL, XYL, IS OP, AS O4I, AS O4J, AN O3I, AN O3J, A

NH4I, ANH4J, A ORG AI, AOR GAJ, A ORG PAI, AO RGP AJ, AOR GBI, AOR GBJ, AECI, AECJ, A 25I, A25J, A CORS, A SEAS, A SOIL) • Each dail y simula tion wa s perform ed for 24 hours starting at 05:00 G MT (00:00 EST) The following po stprocessing steps were performed u sing utilit y tools from the “ ioapi” software package obtained from http://www.barona ms.co m/ products/ ioapi /AA.htm l#too ls :

• Extract and combin e the following species for each hour for the first 16 model la ye rs from the full 3-D instantaneous concentrat ion output file: O3, C O, NO, NO2, N OY_1 ( =N

O + NO2 + PAN

+ H NO3 ), NO Y_2 ( =NO + NO2 + PAN + HNO3 + H

ONO + N2 O5 + NO3 + PNA + N TR ), H OX ( = OH + HO 2 ), VOC ( =2*ALD2 + 2*ETH + FORM + 5*ISOP + 2*OLE + PAR + 7*T OL + 8*XY

L ), ISO P, PM2.5 ( =ASO4I + ASO4J + ANO3I + ANO3J + ANH4I + ANH4J + AORGAI + AORGAJ + 1.167*AORGPAI + 1.167*AORGPAJ

+ AORGBI + AORGBJ + AECI + AECJ + A25I

+ A25J ), PM_ SULF ( =ASO4I + ASO4J ), PM_ NITR( =ANO3I + ANO3J ), PM_ AMM ( =ANH4I + ANH4J ), PM_ ORG_S A ( =AORGAI

+ AORGAJ

), PM_ ORG_P A ( =1.167*AORGPAI + 1.167*AORGPAJ

), PM_ ORG_SB( =AORGBI + AORGBJ ), P M_ORG_TOT ( =AORGAI

+ AORGAJ + 1.167*AORGPAI + 1.167*AORGPAJ

+ AORGBI + AORGBJ ), P M_EC ( =AECI + AECJ ), PM_ OTH ( =A25I

+ A25J ), PM_C OARS ( =ACORS

+ ASEAS

+ ASOI L ), SO2, H NO3, N H3, H2 O2 • Extract all s pecies for all model la ye rs for the last hour of each dail y instantaneous concentra tion output file to enable “hot” restarts of modeling simul ations • Create dail y files of hourly running- average 8-hr ozone concentrat ions with ti me stamps a ssigned to the first hour of the averaging interval The following files are archivedon LTO2 comput ertapes (each tape holds approxi mat el y 200 Gb of data) for each day :

• Aerosol/visibili t y file • La ye r- 1 hourl y- average concentra tion output file (contains 39 species) • Dry deposition file • Wetdeposition file • Extract ed 16-la ye r species file • Restart file (last hour of full 3-D instantaneous concentrat ion file) • Hourly 8-hr concentrat ion file

3Photol ys is Rates

One of the inputs to CMA Q is the photol ys is rates. In this stud y, photol ys is rate lookup tables were generated for each da y of 2002 with the J PROC s oftware thatis part of the CMA Q mode ling package. This software was obtained from the C MAS model ing center at http://www.cm ascent er.org . Rather than u sing clim atolog ica l ozone column data, dail y ozone column measure me nts from the N ASA Earthprobe TOM S instrum ent w ere downloaded from ftp://to ms.gsfc.n asa.gov/pub/ep tom s/da ta/o zone/Y2002/ and used as input to the J PROC processor. It should be noted thatTOM S data were missing for the ti me period from

August 3 – 11, 2002. The missing period wa s filled as follows-- TOMS data file for Augu st 2 wa s used as JPR OC input for Augu st 3 rd through Augu st 7 th , and the TOMS data file for August 12 thwas used as J PROC input for August 8 ththrough A ugust 11 th

. Boundar y Conditions (BCs) The boundary conditions for the 12km grid were extract ed from the 36kmCMA Q simul ation. The 36km simula tion utiliz ed boundar y conditions thatwere based on a onewa y nest approach to GE OS-CHEM global model outputs ( Moon and By un 2004, Baker 2005). As stated above, the intent of the 36km C MAQ simulat ion was to provide the BCs for the 12km model thatw ould be more reflective of the em issions and meteoro log y rather than to use either

clean or arbitrar y pollutant fields. Al so, in this study the CMA Q simul ations utilized

a 15-day ramp- up period, thereb y mini mi zi ng the propagation of the boundar y fields into the areas of concern. A report on the setup and application of the 36km C MAQ and the extract ion of the BC s is availab le from N YSDEC. Meteorologica l data The met eorologic al data for this study wa s based on MM5 model ing (see Meteorologica l Modeling, 2007). The MM5 fields are then processed by M CIP version 3.0, a utili t y availab le as part of the CCTM software from CM AS Modeling Center (see http://www.c mascen ter.org ) to provide C MAQ model- ready inputs. Em issions The emissions data for 2002 were generatedb y individua l states within the OTR and were assembl ed and processed through the Mid Atlantic Northeast Visibilit y U nion (MA NE- V U), a Regional Planning Organization (RPO). These em issions were then processed b y

NY SDEC using SMO KE proces sor to provide CMA Q comp atib le inputs (Anthro-Em issions 2006). The 2002 em issions for the non-OTR areas within the mode ling domain

were obtained

from the corresponding RPO s and w ere processed u sing SM OKE, in a manner

simil arto that

of the OTR.emissions. Details of this processing are outlined in the report

(Pechan 2007), and the hourl y biogenic emissions (Bio-E missions, 2006)

4CMA Q simul ations

CMA Q simul ations w ere performed u sing the one-wa y nesting approach in which we perform the continent al C MAQ simulat ion at 36kmgrid spacing. For this simula tion w e utiliz ed clean initia l conditions with boundar y conditions extracted from the simul ation of GEOS-C HEM global che mica l mode l. The interface progra mused in this application wa s developedb y

Universit y of Hu ston ( Moon and By un 2004), w hich wa s applied to obtain hourl y 36km boundary concentrat ions from GEOS-C HEM outputs. The CMA Q 36km simul ation wa s initi ated from December 15, 2001 with the first 15 da ys as spin up period and termin ated on December 31, 2002. The simul ation utilized the 2002 em issions data availab le from the RPO s and 2002 M M5 met eorologic al fields developed b y the Universit y of Mary la nd (TSD-1a). The hourly boundar y fields for the 12kmCM AQ doma in were obtained by application of BC ON program to the 3-D concentrat ion fields generated by the 36km C MAQ simulat ion. The 12km simul ations for both base and future ye ar were assigned the boundar y conditions based on the 36km CMA Q simul ation and clean initia l conditions. The simul ation period covered was from April 15 through September 30, with the first 15 da ys of April s et as ramp- up or spin-up period and that onl y data from M a y

1 through Septe mber

30 were u sed in the anal y sis. Details on C MAQ setup and run scripts are availab le from N YS DEC. Ref erences Baker, K .: (2005) http://www.ladco.org/t ech/pho to/present/ozone.pdf Moon, N. and D. By

un: (2004) A simple user’s guide for “ geos2cmaq” code: Linking CMA Q with GE OS-CHEM. Ver sion 1.0. In stitute for Multidim ensiona l Air qualit y Studies (I MAQ S), Universit y of Hou ston, H ouston TX. Meteorologica l Modeling: (2007) Meteorologica l Modeling using Penn State/NCAR 5 th Generation Mesoscale M odel (M M5). TSD-1a Pechan: (2006) Technica l Support docum ent for 2002 MA NE- V U SIP M odeling inventories, version 3. P repared b y E. H . Pechan & As sociates, Inc. 3622 L yc ka n Parkway , Suite 2005, Durham, NC 27707. Bio- Emissions: (2006) Processing of Biogenic E missions for OTC/M ANE-VU Modeling. TSD-1b Anthro-Em issions: (2006) EmissionProcessing for the Revised 2002 OTC Regional and Urban 12 km Ba se Case Simula tions. TSD-1c

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