**TSD -**  **2c**



## PM **2.5** 

## mo **deling using the SMOKE/CMAQ system over the** 

**Ozone Transport Region (OTR)**

**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 co ntinental US by 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 utiliz ed in this analysis 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 w as obtained from the CMAS modeling center at http://www.cmascenter.org . The following module options were used in compiling the CCTM executable:

 Horizontal advection: yamo  Vertical advection: yamo  Horizontal diff

usion: multiscale  Vertical diffusion: 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:

 Co mpiler version: PGI6.0  Fortran compiler 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 performed 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.baronams.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 + PA N + 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

), 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 enable “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 LTO 2 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 fi le (last hour of full 3 - D instantaneous concentration file)  Hourly

8 - hr concentration file4

Photolysis 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 CMAQ 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 me asurements 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 not ed that TOMS data were missing for 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 a s 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 approac h to GEOS - CHEM global model outputs (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 fields. 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 an d 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 CMAS 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 the 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 (Pe chan 2007), and the hourly biogenic 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 uti lized clean initial conditions with 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

concentrations 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 avail able 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 C MAQ 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 annual simulation was parsed out between different member states or their contract ors of the OTR, so as to expedite the process of completing the simulation in a limited time. The approach used is as follows: The annual simulation was parsed out into f ive parts and each modeling center identified below initiated and completed the simul ation, extracted the outputs which were then combined to provide the annual simulation. There was considerable exchange of information in the setup and execution of the modeling s ys tem between the centers using benchmark runs to ensure consistency and unif ormity between the centers. The process was followed both for the base ye ar 2002 and for the future ye ar 2009. Details on CMAQ setup and run scripts are available from NYSDEC. Modeling Center Simulation period Analy sis period MDE/UMD Dec 15, 2001 to Feb 28, 2002 Jan 01, 2002 to Feb 28, 2002 NJDEP/Rutgers Feb 15, 2002 to May 14, 2002 Mar 01, 2002 to May 14, 2002 NYSDEC May 01, 2002 to Sep 30, 2002 May 15, 2002 to Sep 30, 2002 VA DEQ Sep 15, 2002 to Oct 30, 2002 Oct 01, 2002 to Oct 30, 2002 NESCAUM Oct 15, 2002 to Dec 31, 2002 Nov 01, 2002 to Dec 31, 2002 **References** Baker, K.: (2005) http://www.ladco.org/tech/photo/present/ozone.pdf Moon, N. and D. By

un: (2004) A simp le user’s guide for “geos2cmaq”code: Linking CMAQ with GEOS - CHEM. Version 1.0. Institute for Multidimensional Air quality Studies (IMAQS), University of Houston, Houston TX.6

Meteorological Modeling: (2007) Meteorological Modeling of 2002 using Penn State/N CAR 5 th G eneration 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 & Associates, 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 Case Simulations. TSD - 1c Figure 1 Display

of 36 - and 12km air quality modeling do mains.