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## 8hr Ozone Modeling using th e SMOKE/ C MAQ s y stem

Bureau of Air Quality Analysis and Research

Division of Air Resources

Ne w York State Department of Environmenta l Conservation Albany, NY 12233

February 1, 2006

1Air Quality Modeling Domain

The m odeling dom a in utilized in th is applic ati on represented a sub-set of the inter-RP O ’s continental modeling dom a in that covered th e en tire 48-s t ate region with em phasis on the Ozone Transport Region. The OTC modeli ng dom a in at 12km horizontal m e sh is displayed in Figure 1 is part of the 36k m c ontinental dom ain that is designed to provide boundary co nditions (B Cs). The particu l ars of th e two m odel i ng dom ains are:

The 36km d o m ain covered the continental US by a 149 by 129 m e sh in the east-west and north-south directions, respectively. Th e dom ain is based on Lam b ert Co nfor m a l Projection w ith th e center at (97 o W 40oN) a nd parallels at 33oN and 45oN. As evident fro m Figure 1, the 12km do m a in utilized in this analysis covers m o st areas of the eastern US and has 172 by 172 m e sh in the horizontal. Both do m a ins utili ze 22 layers in the vertical extending to abo u t 16km with 16 layers placed within the lower 3km

.

Photochem i cal Modeling -- CMAQ

The CMAQ (version 4.5. 1) with CB4 chem istry, aerosol m odule for PM 2. 5 and RADM cloud schem e was utilized in this study. P hotochem i cal m o d e ling was perform e d with the CCTM soft ware that is part of the C M AQ m odel i ng package. Version 4.5.1 of this modeling software was obtained fr o m the CMAS m odeling center at http://www.cm ascenter.org . The following m odu le options were used in co m p iling the CCTM executable:

• Horizontal advection: yamo

• Vertical adv ection : yamo

• Horizonta l d i f f u sion: m u ltis cale

• Vertical diffusion: eddy

• Plum e-in-Grid: non operational

• Gas phase chem ical m echanism : CB- 4

• Chem ical so lver: EBI

• Aerosol m o dule: aero3

• Process analysis: non operational

The following com putational choices were m a de during com p ilation:

• Co m p iler version: PGI 6.0

• Fortran com p iler flags:-Mfixed -Mextend -Bstatic -O2 -m odule ${MODLOC} -I.

• C com p iler flags : -v -O2 -I${MPIC H }/include

• IOAPI library: version 3. 0

• NETCDF library: version 3.6.0

• Parallel processing library version: mpich 1.2.6

• Static com p ilation on 32-bit system The following choices were m a de for running the executable:

2• Num b er of processo rs: 8

• Do m a in deco m position for parallel processing: 4 colum n s, 2 rows

• Nu m b er of s p ecies written to the laye r-1 hourly-average co ncentration output (ACONC) file: 39 (O3, NO, CO, NO2, HNO3, N2O5, HONO, PNA, PAN, NTR, NH3, S O 2, FORM, AL D2, PAR, OLE, ETH, T O L, XYL, ISOP, ASO4 I, ASO4J, ANO3I, ANO3J, ANH4I, ANH4J, AORG AI, AORGAJ, AOR GPAI, AOR G PAJ, AOR GBI, AORGBJ, AE CI, AECJ, A25I, A25J, ACORS, AS EAS, AS OIL)

• Each daily sim u lation was perform e d for 24 hours starting at 05:00 GMT (00:00 EST)

The following postprocessing steps were perfor m e d using u tility tools fro m the “ioapi” software package obtained fro m http://www.baronam s .com /products/ioapi/AA.htm l #tools :

• Extract and com b ine the following species for each hour for the first 16 m odel layers from the full 3-D instantaneous concentration output file: O3, CO, NO, NO2, NOY_ 1 ( =NO + NO2 + PAN + HNO3 ), NOY_2 ( =NO + NO2 + PAN + HNO3 + HONO + N2O5 + NO3 + PNA + NTR ), HOX ( =OH + HO2 ), VOC ( =2*ALD2 + 2*ETH + FORM + 5*ISOP + 2*OLE + PAR + 7*TOL + 8 * XYL ), ISOP, 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_SA ( =AORGAI + AORGAJ ), P M

_ O R G _P A ( =1.167*AORGPAI + 1.167*AORGPAJ ), PM_ORG_SB( =AORGBI + AORGBJ ), P M

_ O R G _T O T ( =AORGAI + AORGAJ + 1.167*AORGPAI + 1.167*AORGPAJ + AORGBI + AORGBJ ), PM_EC ( =AECI + AECJ ), PM_OTH ( =A25I + A25J ), PM_COARS ( =ACORS + ASEAS + ASOIL ), SO2, HNO3, NH3, H2O2

• Extrac t all s p ecies f o r a l l m odel layers f o r the las t hour of eac h daily instantaneous concentration output file to enable “hot” restarts of m odeling sim u lations

• Create daily files of hourly running-average 8-hr ozone concentrations with tim e stam ps assigned to the first hour of the averaging interval

The following files are archiv ed on LTO2 com p ut er tapes (each tape holds approxim a tely 200 Gb of d a ta) for each day:

• Aerosol/v isibility f ile

• Layer-1 hou rly-av erag e concentratio n output file (contains 39 species)

• Dry deposition file

• Wet deposition file

• Extrac ted 16 -laye r spec ie s f ile

• Restar t f ile ( l ast hou r of f

u ll 3-D instantaneous c oncentr ation f ile)

• Hourly 8-hr concentration file

3Photolysis R a tes

One of the inputs to CMAQ is the photolysis ra tes. In this study, photolysis rate lookup tables were generated for each day o f 2002 with the JPROC software that is part of the CMAQ mod e ling package. This software was obtained from the CMAS modeling center
at http://www.c m ascenter.org . Rather than us in g clim atolog ical o z one c o lum n data, daily ozone colu mn m easurem ents from t h e NASA Earthprobe T O MS instrum e nt were downloaded fro m ftp://tom s.gsfc.nasa.gov/pub/eptom s /data/ozone/Y2002/ and used as input to the JPROC proc essor. It should be noted that TOMS data were m i ssing for the tim e period from August 3 – 11, 2002. The m i ssing period w a s filled as follows-- TO MS data file for August 2 was used as JP ROC input for August 3 rd through A ugust 7 th , and the TOMS data file for August 12 th was used as JPROC inpu t for August 8 th through August 11 th

. Boundary Conditions (B Cs)

The boundary conditions for the 12km grid were extracted from the 36km CMAQ sim u lation. The 36km si mulation utilized bound ary conditions that were based on a oneway nest approach to G E OS-CHEM global m odel outputs (Moon and Byun 2004, Baker 2005). As stated above, the intent of the 36km CMAQ si m u lation was to provide the BCs for the 12k m m odel that would be m o re reflective of the em issions and m e teorology rather than to use either clean or arbitrar y pollutant fields. Also, in this study the CMAQ sim u lations utilized a 15-day ram p -up period, thereby m i ni m i zing the propagation of the boundary fields into the areas of concern. A report on the setup and application of the 36k m CMAQ and the extraction of th e BCs is availab l e from NYSDEC.

Meteorological data

The m e teorological data for this study wa s based on MM5 m o deling (see Meteorological Modeling, 2 007). The MM5 fields are then pro c essed by MCIP version 3. 0, a utility available as part of the C C TM softwa re from CMAS Modeling Center (see http://www.cm ascenter.org ) to provide CMAQ model-ready inputs.

Em issions

The em issions data for 2002 were generate d by individual states within the OTR and

were assem b led and pro cessed th rou gh the Mid Atlantic Nor t heas t Visib i lity Union (MANE-VU), a Regional Planning O r ganizati on (RPO). These em issions were then processed by NYSDEC using SMOKE processo r to prov ide CMAQ compatib le inpu ts (Anthro-Emissions 2006). The 2002 em issions fo r the non-O T R areas within the modeling dom a in were obtained from the co rresponding RPOs and were processed using SMOKE, in a m a nner sim ilar to that of the OTR.em issions. Details of this proce ssin g are outlin ed in the report (P echan 2007), and the ho urly biog enic em issions (Bio-Em i ssions, 2006)

4CMAQ si mulations

CMAQ si mulations were perform e d using the one-way nesting approach in which we perf orm the continen tal CMAQ simulation at 36 km grid spa c ing. For th is sim u lation we utilized clean initial con d iti ons with boundary co nditions extr acted from the sim u latio n of GEOS-CHEM global ch em ical m o del. The in terface program used in th is applicatio n was developed by University of Huston (Moon and Byun 2004), which was applied to obtain hourly 36km boundary concentrations fr o m GEOS-CHEM outputs. The CMAQ 36k m sim u lation was initiated from December 15, 2001 with the f i rst 15 d a ys as spin up p e riod and term inated on December 31, 2002. The si mulation utilized the 2002 em issions data available from the RPOs and 2002 MM5 m e teorological fields developed by the University of Maryland (TSD-1a). The hour ly boundary fields for the 12km CMAQ do m a in were obtained by application of BC ON program to the 3-D concentration fields generated by the 36km CMAQ si mulation.

The 12km si mulations for both base and fu ture year were assigned the boundary conditions based on the 36k m CMAQ sim u la tion and clean initial conditions. The sim u lation period covered was fro m April 15 through September 30, with the first 15 days of April set as ram p -up or spin-up pe riod and that only data from May 1 through Septem ber 30 were used in the analysis. Details on CMAQ setup and run scripts are available fro m NYSDEC.

References

Baker, K.: (2005) http://www.ladco.org/tech /photo/present/ozone.pdf

Moon, N. and D. Byun: (2004) A simple user’s guide for “geos2cm aq”code: Linking CMAQ with GEOS-C HEM. Version 1.0. Inst itu t e f o r Multid im ensional Air quality Studies (IMAQS), Univ ersity of Houston, Houston TX.

Meteorological Modeling: (2007) Meteorol ogical Modeling using Penn State/NCAR 5 th Generation Mesoscale Model (MM5). TSD-1a

Pechan: (2006) Technical Support do cum e nt for 2002 MANE-VU SIP Modeling inventories, version 3. Prepared by E. H. Pechan & Associates, Inc. 3622 Lyckan Parkway, Suite 2005, Durham , NC 2 7707.

Bio-Em issions: (2006) P r ocessing of Biogenic E m issions for OTC/MANE-VU Modeling. T S D-1b

Anthro-Em i ssions: (2006) Em ission Proce ssing f o r the Revised 2002 OTC Regional and Urban 12 km Base Case Sim u lations. TSD-1c

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