TSD-2c



## PM 2.5 

## modeling 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, 20062 Air Quality Modeling Domain

The modeling domain utilized in this applicati on represented a sub-set of the inter-RPO’s continental modeling domain th at covered the entire 48-stat e region with emphasis on the Ozone Transport Region. The OTC modeli ng domain at 12km horizontal mesh is displayed in Figure 1 is part of the 36km c ontinental domain that is designed to provide boundary conditions (BCs). The particulars of the two modeling domains are:

The 36km domain covered the continental US by a 149 by 129 mesh in the east-west and north-south directions, respectively. Th e domain is based on Lambert Conformal Projection with the center at (97oW 40oN) a nd parallels at 33oN and 45oN. As evident from Figure 1, the 12km domain utilized in this analysis covers most areas of the eastern US and has 172 by 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. P hotochemical 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 fr om 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 diffusion: multiscale

• Vertical diffusion: eddy

• Plume-in-Grid: non operational

• Gas phase chemical mechanism: CB-4

• Chemical solver: EBI

• Aerosol module: aero3

• Process analysis: non operational

The following computational choices were made during compilation:

• Compiler version: PGI 6.0

• Fortran compiler flags:-Mfixed -Mexte nd -Bstatic -O2 -module ${MODLOC} -I.

• C compiler flags : -v -O2 -I${MPICH}/include

• IOAPI 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 laye r-1 hourly-average co ncentration 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, AORG AI, AORGAJ, AORGPAI, AORGPAJ, AORGBI, AORGBJ, AECI, AECJ, A25I , A25J, ACORS, ASEAS, ASOIL)

• Each daily simulation was performed for 24 hours starting at 05:00 GMT (00:00 EST)

The following postprocessing steps were perfor med using utility t ools 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 + 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 ), 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 laye rs for the last hour of each daily instantaneous concentration output file to enable “hot” restarts of modeling
simulations

• Create daily 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 comput er tapes (each tape holds approximately 200 Gb of data) for each day:

• Aerosol/visibility file

• Layer-1 hourly-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 instantaneous concentration file)

• Hourly 8-hr concentration file4 Photolysis Rates

One of the inputs to CMAQ is the photolysis ra tes. In this study, photolysis 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 climatolog ical 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 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 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 bound ary conditions that were based on a oneway nest approach to GEOS-CHEM global model outputs (Moon and Byun 2004, Baker 2005). As stated above, the intent of th e 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 cl ean or arbitrary pollutant fiel ds. Also, in this study the CMAQ simulations utilized a 15-day ramp-up peri od, 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 th e BCs is available from NYSDEC.

Meteorological data

The meteorological data for this study wa s 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 softwa re from CMAS Modeling Center (see http://www.cmascenter.org ) to provide CMAQ model-ready inputs.

Emissions

The emissions data for 2002 were generate d by individual states within the OTR and were assembled and processed through the Mid Atlantic Northeast Visibility Union (MANE-VU), a Regional Planning Organizati on (RPO). These emissions were then processed by NYSDEC using SMOKE processo r to provide CMAQ compatible inputs (Anthro-Emissions 2006). The 2002 emissi ons for the non-OTR areas within the modeling domain were obtained from the co rresponding RPOs and were processed using SMOKE, in a manner similar to that of the OT R.emissions. Details of this processing are outlined in the report (Pechan 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 36 km grid spacing. For this simulation we
utilized clean initial conditi ons with boundary conditions extracted from the simulation of GEOS-CHEM global chemical model. The interface program used in this application was developed by University of Huston (Moon and Byun 2004), which was applied to obtain hourly 36km boundary concentrations fr om GEOS-CHEM outputs. The CMAQ 36km simulation was initiated from December 15, 2001 with the first 15 days as spin up period and terminated on December 31, 2002. The simu lation utilized the 2002 emissions data
available from the RPOs and 2002 MM5 me teorological fields developed by the University of Maryland (TSD-1a). The hour ly boundary fields for the 12km CMAQ domain were obtained by application of BC ON program to the 3-D concentration fields generated by the 36km CMAQ simulation.

The 12km simulations for both base and fu ture year were assigned the boundary conditions based on the 36km CMAQ simulation and clean initial conditions. The annual simulation was parsed out betw een different member states or their contractors 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 si mulation was parsed out into five parts and each modeling center identified below initiated and completed the simulation, extracted the outputs which were then combined to provide the annual simulation. There was considerable exchange of information in th e setup and execution of the modeling system between the centers using benchmark runs to ensure consistency and uniformity between the centers. The process was followed both for the base year 2002 and for the future year 2009. Details on CMAQ setup and run sc ripts are available from NYSDEC.

Modeling Center Simulation period Analysis 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. Byun: (2004) A simple user’s guide for “geos2cmaq”code: Linking CMAQ with GEOS-CHEM. Version 1.0. Instit ute for Multidimensional Air quality Studies (IMAQS), University of Houston, Houston TX.6 Meteorological Modeling: (2007) Mete orological Modeling of 2002 using Penn
State/NCAR 5 th Generation Mesoscale Model (MM5). TSD-1a

Pechan: (2006) Technical Support do cument for 2002 MANE-VU SIP Modeling inventories, version 3. Prepared by 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 Proce ssing 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 domains.