						TSD-1d

8hr 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

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 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
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 PM2.5
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 modeling center at   HYPERLINK "http://www.cmascenter.org" 
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 -Mextend -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 system

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 hourly-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 daily 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   HYPERLINK
"http://www.baronams.com/products/ioapi/AA.html#tools" 
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 layers 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 computer 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 file

Photolysis Rates

One of the inputs to CMAQ is the photolysis rates. 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   HYPERLINK
"http://www.cmascenter.org"  http://www.cmascenter.org . Rather than
using climatological ozone column data, daily ozone column measurements
from the NASA Earthprobe TOMS instrument were downloaded from  
HYPERLINK "ftp://toms.gsfc.nasa.gov/pub/eptoms/data/ozone/Y2002/" 
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 3rd through August 7th, and the TOMS data file for August
12th was used as JPROC input for August 8th through August 11th.

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 outputs
(Moon and Byun 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 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
CMAS Modeling Center (see   HYPERLINK "http://www.cmascenter.org" 
http://www.cmascenter.org ) to provide CMAQ model-ready inputs. 

Emissions

 

The emissions data for 2002 were generated by 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 by 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 (Pechan 2007), and the hourly
biogenic emissions (Bio-Emissions, 2006) 

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 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 from 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
simulation utilized the 2002 emissions data available from the RPOs and
2002 MM5 meteorological fields developed by the University of Maryland
(TSD-1a). The hourly boundary fields for the 12km CMAQ domain were
obtained by application of BCON program to the 3-D concentration fields
generated by the 36km CMAQ simulation.

The 12km simulations for both base and future year 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 days of April set as ramp-up or spin-up
period and that only data from May 1 through September 30 were used in
the analysis. Details on CMAQ setup and run scripts are available from
NYSDEC.

References

Baker, K.: (2005)    HYPERLINK
"http://www.ladco.org/tech/photo/present/ozone.pdf" 
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. Institute
for Multidimensional Air quality Studies (IMAQS), University of Houston,
Houston TX.

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

Pechan: (2006) Technical Support document 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 Processing for the Revised 2002 OTC
Regional and Urban 12 km Base Case Simulations. TSD-1c

 

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