**TSD -**  **1d**



## 8 **- h Ozone modeling using the SMOKE/CMAQ system** 

**Bureau of Air Quality Analysis and Research**

**Division of Air Resources New York State Department of Environmental Conservation** 

**Albany, NY 12233**

**February 1, 2006**2

**Air Quality Modeling Domain**  The modeling domain utilized in this application represented a sub - set of the inter - RPO’s continental modeling domain that covered the entire 48 - state region with emphasis on the Ozone Transport Region. The OTC modeling domain at 12km horizontal mesh is displayed in Figure 1 is part of the 36km continental domain that is designed to provide boundary conditions (BCs). The particulars of the two modeling domains are: The 36km domain covered the continental US b y a 149 by 129 mesh in the east - west and north - south directions, respectively . The domain is based on Lambert Conformal Projection with the center at (97oW 40oN) and parallels at 33oN and 45oN. As evident from Figure 1, the 12km domain utilized in this analy sis covers most areas of the eastern US and has 172 b y 172 mesh in the horizontal. Both domains utilize 22 layers in the vertical extending to about 16km with 16 layers placed within the lower 3km. Photochemical Modeling -- CMAQ The CMAQ (version 4.5.1) with CB4 chemistry , aerosol module for PM 2.5 and RADM cloud scheme was utilized in this study . Photochemical modeling was performed with the CCTM software that is part of the CMAQ modeling package. Version 4.5.1 of this modeling software was obtained from the CMAS modelin g center at http://www.cmascenter.org . The following module options were used in compiling the CCTM executable:

 Horizontal advection: yamo  Vertical advection: yamo  Horizontal diffusion: multiscale  Vertical diffus ion: eddy  Plume - in - Grid: non operational  Gas phase chemical mechanism: CB - 4  Chemical solver: EBI  Aerosol module: aero3  Process anal ys is: non operational The following computational choices were made during compilation:

 Compiler version: PGI6.0  Fortran c ompiler flags: - Mfixed - Mextend - Bstatic - O2 - module ${MODLOC} - I.  C compiler flags : - v - O2 - I${MPI CH}/include  IO API library : version 3.0  NETCDF library : version 3.6.0  Parallel processing library version: mpich 1.2.6  Static compilation on 32 - bit system3

The following choices were made for running the executable:

 Number of processors: 8  Domain decomposition for parallel processing: 4 columns, 2 rows  Number of species written to the layer - 1 hourl y - average concentration output (ACONC) file: 39 (O3, NO, CO, NO2 , HNO3, N2O5, HONO, PNA, PAN, NTR, NH3, SO2, FORM, ALD2, PAR, OLE, ETH, TOL, XYL, ISOP, ASO4I, ASO4J, ANO3I, ANO3J, ANH4I, ANH4J, AORGAI , AORGAJ, AORGPAI , AORGPAJ, AORGBI, AORGBJ, AECI , AECJ, A25I , A25J, ACORS, ASEAS, ASOIL)  Each dail y simulation was perfo rmed for 24 hours starting at 05:00 GMT (00:00 EST) The following postprocessing steps were performed using utility tools from the “ioapi” software package obtained from http://www.baron ams.com/products/ioapi/AA.html#tools :  Extract and combine the following species for each hour for the first 16 model 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_NI TR ( =ANO3I + ANO3J ), PM_AMM ( =ANH4I + ANH4J ), PM_ORG_SA ( =AORGAI + AORGAJ

), PM_ORG_PA ( =1.167*AORGPAI + 1.167*AORGPAJ

), PM_ORG_SB( =AORGBI + AORGBJ ), PM_ORG_TOT ( =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  Extract all species for all model layers for the last hour of each dail y instantaneous concentration output file to enab le “hot” restarts of modeling simulations  Create dail y files of hourly running - average 8 - hr ozone concentrations with time stamps assigned to the first hour of the averaging interval The following files are archived on LTO2 computer tapes (each tape holds approximately 200 Gb of data) for each day :  Aerosol/visibility

file  Laye r - 1 hourl y - average concentration output file (contains 39 species)  Dry deposition file  Wet deposition file  Extracted 16 - layer species file  Restart file (last hour of full 3 - D instant aneous concentration file)  Hourly

8 - hr concentration file4

Photoly sis Rates One of the inputs to CMAQ is the photoly sis rates. In this study , photol ys is rate lookup tables were generated for each day of 2002 with the JPROC software that is part of the CM AQ modeling package. This software was obtained from the CMAS modeling center at http://www.cmascenter.org . Rather than using climatological ozone column data, daily ozone column measurements from the NASA Earthprobe TOMS instrument were downloaded from ftp://toms.gsfc.nasa.gov/pub/eptoms/data/ozone/Y2002/ and used as input to the JPROC processor. It should be noted that TOMS data were missing f or the time period from August 3

– 11, 2002. The missing period was filled as follows -- TOMS data file for August 2 was used as JPROC input for August 3 rd through August 7 th , and the TOMS data file for August 12 th was used as JPROC input for August 8 th through August 11 th

. Boundary Conditions (BCs) The boundary

conditions for the 12km grid were extracted from the 36km CMAQ simulation. The 36km simulation utilized boundary conditions that were based on a one way nest approach to GEOS - CHEM global model outp uts (Moon and By un 2004, Baker 2005). As stated above, the intent of the 36km CMAQ simulation was to provide the BCs for the 12km model that would be more reflective of the emissions and meteorology rather than to use either clean or arbitrary pollutant f

ields. Also, in this study

the CMAQ simulations utilized a 15 - day ramp - up period, thereby

minimizing the propagation of the boundary fields into the areas of concern. A report on the setup and application of the 36km CMAQ and the extraction of the BCs is available from NYSDEC. Meteorological data The meteorological data for this study was based on MM5 modeling (see Meteorological Modeling, 2007). The MM5 fields are then processed by MCIP version 3.0, a utility available as part of the CCTM software from C MAS Modeling Center (see http://www.cmascenter.org ) to provide CMAQ model - ready inputs. Emissions The emissions data for 2002 were generated b y individual states within the OTR and were assembled and processed through the Mid Atlantic Northeast Visibility Union (MANE - VU), a Regional Planning Organization (RPO). These emissions were then processed b y NYSDEC using SMOKE processor to provide CMAQ compatible inputs (Anthro - Emissions 2006). The 2002 emissions for th e non - OTR areas within the modeling domain were obtained from the corresponding RPOs and were processed using SMOKE, in a manner similar to that of the OTR.emissions. Details of this processing are outlined in the report (Pechan 2007), and the hourly bioge nic emissions (Bio - Emissions, 2006)5

CMAQ simulations CMAQ simulations were performed using the one - way nesting approach in which we perform the continental CMAQ simulation at 36km grid spacing. For this simulation we utilized clean initial conditions w ith boundary conditions extracted from the simulation of GEOS - CHEM global chemical model. The interface program used in this application was developed b y University of Huston (Moon and Byun 2004), which was applied to obtain hourly 36km boundary

concentr ations from GEOS - CHEM outputs. The CMAQ 36km simulation was initiated from December 15, 2001 with the first 15 day s as spin up period and terminated on December 31, 2002. The simulation utilized the 2002 emissions data available from the RPOs and 2002 MM5 meteorological fields developed by the University

of Maryland (TSD - 1a). The hourl y boundary fields for the 12km CMAQ domain were obtained b y application of BCON program to the 3 - D concentration fields generated b y the 36km CMAQ simulation. The 12km simulations for both base and future ye ar were assigned the boundary conditions based on the 36km CMAQ simulation and clean initial conditions. The simulation period covered was from April 15 through September 30, with the first 15 day s of April set as ramp - up o r spin - up period and that only data from May

1 through September 30 were used in the anal ys is. Details on CMAQ setup and run scripts are available from NYSDEC. **References** Baker, K.: (2005) http://www.ladco.org/tech/photo/present/ozone.pdf Moon, N. and D. By

un: (2004) A simple user’s guide for “geos2cmaq”code: L inking CMAQ with GEOS - CHEM. Version 1.0. Institute for Multidimensional Air quality Studies (IMAQS), University of Houston, Houst on TX. Meteorological Modeling: (2007) Meteorological Modeling using Penn State/NCAR 5 th Generation Mesoscale Model (MM5). TSD - 1a Pechan: (2006) Technical Support document for 2002 MANE - VU SIP Modeling inventories, version 3. Prepared b y E. H. Pechan & Ass ociates, Inc. 3622 Lyckan Parkway , Suite 2005, Durham, NC 27707. Bio - Emissions: (2006) Processing of Biogenic Emissions for OTC/MANE - VU Modeling. TSD - 1b Anthro - Emissions: (2006) Emission Processing for the Revised 2002 OTC Regional and Urban 12 km Base Cas e Simulations. TSD - 1c6

Figure 1 Display

of 36 - and 12km air quality modeling domains.