# Presentation: 922013

## CMAQ and REMSAD- Model Performance and Ongoing Improvements

**Brian Timin, Carey Jang, Pat Dolwick, Norm Possiel, Tom Braverman**
**USEPA/OAQPS**
**December 3, 2002**

## USEPA has performed an annual simulation of CMAQ and REMSAD for a 1996 base year
An operational evaluation has been completed for both models
Performance evaluations have uncovered some weaknesses in the model formulation and inventories
OAQPS has identified a list of CMAQ model improvement priorities  

- USEPA has performed an annual simulation of CMAQ and REMSAD for a 1996 base year
- An operational evaluation has been completed for both models
- Performance evaluations have uncovered some weaknesses in the model formulation and inventories
- OAQPS has identified a list of CMAQ model improvement priorities

## 1996 National CMAQ and REMSAD- Model Setup

- CMAQ- May 2001 release w/MEBI solver
- REMSAD- Version 7.01
- Model Setup:
- Domain:
- CMAQ and REMSAD: 36km, 12 layers, ~38 m surface layer
- Emissions:
- CMAQ and REMSAD:  1996 NEI w/adjustments, processed via SMOKE
- Meteorology: 1996 MM5
- Chemistry:
- CMAQ:  CB-IV chemical mechanism w/ fast solver (MEBI)
- REMSAD:  micro-CB-IV chemical mechanism

**Notes:**
1-4) Self-explanatory

5) 
This exercise used relatively slow SUN workstations.  AQMG has purchased a set of high-end PCs (using Linux) as a faster & cheaper computing alternative.  We are currently in the process of porting the code to the Linux machines.  New runtime estimates should be available by the end of 2001 accounting for faster machines and more vertical layers.

For comparison purposes, a similar REMSAD run would take 4-5 days.

Duration of Modeling Project: (generally model choice has small impact on overall time, unless databases already exist for a particular modeling platform)
	Emissions inventory ~ 2-4 months
	Meteorological modeling ~ 6-9 months
	Base Year AQ Simulations < 1 month
	Sensitivity AQ Simulations ~ 3-12 months
	Model Performance Evaluation ~ 1-3 months

## Nationwide Modeling Domains

**Nationwide Modeling Domains**

**REMSAD Modeling Domain**

- CMAQ National domain is a Lambert conformal projection from 100°W, 40°N
- REMSAD uses a lat-long projection

## Notes on Emission Inventory 

- Base Year 1996 NEI w/adjustments
- Removal of wildfires, wind blown dust, and residential on-site incineration
- PM Transport Factor
- 75% reduction in fugitive dust sources
- Adjusted CA NOx and VOC (non-EGU)
- Revised Temporal Data
- Prescribed burning
- Animal husbandry
- Used results from ORD inverse modeling (monthly reductions of 20-60%)
- Annual NH3 inventory reduced by ~30%
- Biogenic Emissions
- BEIS 3.09

## CMAQ and REMSAD Model Performance

- Completed statistical comparison against observations for 12 layer REMSAD and CMAQ
- Data sources: IMPROVE network; CASTNET dry dep. Network; NADP wet deposition network; CASTNET visibility network
- All comparisons paired in time/space
- Statistics and scatterplots for seasonal and annual averages
- Calculated performance statistics by year and season for each monitoring site
- Thousands of individual numbers; only presenting gross summary
- Limited data base (in 1996) makes conclusive statements re: model performance difficult

## IMPROVE Annual Average Performance Statistics Annual mean predicted/annual mean observed

- REMSAD

- CMAQ

## Seasonal Average Sulfate Performance

## July Average Sulfate

## Seasonal Average Particulate Nitrate Performance

## January Average Particulate Nitrate

## Seasonal Average Organic Aerosols Performance

## July Average Organic Aerosols

- AE2 Aerosol

## Seasonal Average Crustal/Other PM2.5 Performance

## July Average Crustal/Other PM2.5

## Winter Average NitrateCMAQ 1996 vs. Observed 2001-2002 (IMPROVE and Urban Speciation)

- Qualitative comparison of spatial patterns with more recent urban speciation data

## CMAQ tends to predict higher concentrations than REMSAD; especially in the West
REMSAD slightly underpredicts sulfate in the East; CMAQ slightly overpredicts sulfate
Nitrate is overpredicted in the East
Total nitrate (particulate + nitric acid) is overpredicted in all seasons
Indicates an overestimation of nitric acid
REMSAD underpredicts organic carbon; CMAQ is relatively unbiased
Large uncertainty in the primary organic inventory (no wildfires), the organic measurements, and the secondary organic chemistry
CMAQ is predicting much more biogenic SOA; but it is using an aerosol yield approach (AE2)
Much of the biogenic SOA in REMSAD is being partitioned into the gas phase

- CMAQ tends to predict higher concentrations than REMSAD; especially in the West
- REMSAD slightly underpredicts sulfate in the East; CMAQ slightly overpredicts sulfate
- Nitrate is overpredicted in the East
- Total nitrate (particulate + nitric acid) is overpredicted in all seasons
- Indicates an overestimation of nitric acid
- REMSAD underpredicts organic carbon; CMAQ is relatively unbiased
- Large uncertainty in the primary organic inventory (no wildfires), the organic measurements, and the secondary organic chemistry
- CMAQ is predicting much more biogenic SOA; but it is using an aerosol yield approach (AE2)
- Much of the biogenic SOA in REMSAD is being partitioned into the gas phase

## Elemental carbon is generally unbiased
Large uncertainty in measurement of elemental carbon (EC/OC split)
IMPROVE sites have very low EC concentrations
Soil/other concentrations are overpredicted
Inventory issues
Fugitive dust, unspeciated emissions from construction, paved roads, etc. in urban areas
NADP wet concentration comparisons
Sulfate
CMAQ overpredicts in the East; REMSAD underpredicts 
Nitrate
Both models overpredict in the East; REMSAD underpredicts in the West
Ammonium
REMSAD underpredicts; CMAQ slightly overpredicts in the East

- Elemental carbon is generally unbiased
- Large uncertainty in measurement of elemental carbon (EC/OC split)
- IMPROVE sites have very low EC concentrations
- Soil/other concentrations are overpredicted
- Inventory issues
- Fugitive dust, unspeciated emissions from construction, paved roads, etc. in urban areas
- NADP wet concentration comparisons
- Sulfate
- CMAQ overpredicts in the East; REMSAD underpredicts
- Nitrate
- Both models overpredict in the East; REMSAD underpredicts in the West
- Ammonium
- REMSAD underpredicts; CMAQ slightly overpredicts in the East

## Additional evaluation techniques can be applied
Further comparisons to more recent urban speciation data
Closer look at individual sites, days, seasons, regions
Time series plots
20% best/worst days for visibility
Plan to model 2001 base year 
Significantly more ambient data available
Continue to look at PM monitoring issues and how they affect model performance evaluation
Uncertainty in nitrate observed data
EC/OC split
Monitoring network protocol differences

- Additional evaluation techniques can be applied
- Further comparisons to more recent urban speciation data
- Closer look at individual sites, days, seasons, regions
- Time series plots
- 20% best/worst days for visibility
- Plan to model 2001 base year
- Significantly more ambient data available
- Continue to look at PM monitoring issues and how they affect model performance evaluation
- Uncertainty in nitrate observed data
- EC/OC split
- Monitoring network protocol differences

## Winter nitrate overprediction (general nitric acid overprediction)
Chemistry
Dry deposition
SOA overpredictions (biogenic) with 2002 release
Emission factors
Aerosol yields
Gas/particle partitioning
Horizontal diffusion
Relatively low explicit diffusion
Run times
Decreased run time will allow more refined modeling of longer time periods

- Winter nitrate overprediction (general nitric acid overprediction)
- Chemistry
- Dry deposition
- SOA overpredictions (biogenic) with 2002 release
- Emission factors
- Aerosol yields
- Gas/particle partitioning
- Horizontal diffusion
- Relatively low explicit diffusion
- Run times
- Decreased run time will allow more refined modeling of longer time periods

## Ammonia inventory
Currently using adjusted 1996 inventory based on ORD monthly inverse modeling estimates
Need long term methodological improvements
Primary organic carbon
Need improved fire emissions
May be missing some organic sources
Primary semi-volatiles?
Primary unspeciated PM2.5 (PM-Other)
Modeled concentrations are grossly overestimated 
Unspeciated fraction in certain speciation profiles is very high
Solid waste combustion (89% unspeciated)
Coal combustion (85% unspeciated)
Wood waste combustion (65% unspeciated)

- Ammonia inventory
- Currently using adjusted 1996 inventory based on ORD monthly inverse modeling estimates
- Need long term methodological improvements
- Primary organic carbon
- Need improved fire emissions
- May be missing some organic sources
- Primary semi-volatiles?
- Primary unspeciated PM2.5 (PM-Other)
- Modeled concentrations are grossly overestimated
- Unspeciated fraction in certain speciation profiles is very high
- Solid waste combustion (89% unspeciated)
- Coal combustion (85% unspeciated)
- Wood waste combustion (65% unspeciated)

## The primary PM emissions in the 2001 CMAQ release were emitted in the wrong module
Emitted in the AERO module 
Should be emitted in the VDIFF module
Problem corrected in the 2002 release
Primary PM2.5 concentrations reduced by  5-35%

- The primary PM emissions in the 2001 CMAQ release were emitted in the wrong module
- Emitted in the AERO module
- Should be emitted in the VDIFF module
- Problem corrected in the 2002 release
- Primary PM2.5 concentrations reduced by  5-35%

## July Average “PM-Other” Concentrations

- PM2.5-Other 2001 Release

- Ratio of 2002/2001 Release

## Much of the difference in winter nitrate predictions between CMAQ and REMSAD can be traced to different implementations of the dry deposition routines
Nitrate concentrations were found to be sensitive to dry deposition of NH3, HNO3, and NO2
Improvements and adjustments are needed in both CMAQ and REMSAD, particularly in the areas of:
Treatment of snowcover and freezing temperatures
Specification of land use and surface roughness 
Treatment of soluble species when canopies are wet
January nitrate concentrations agreed to within ~25% after the dry deposition routines were made more similar to each other through a series of sensitivity runs (with REMSAD)

- Much of the difference in winter nitrate predictions between CMAQ and REMSAD can be traced to different implementations of the dry deposition routines
- Nitrate concentrations were found to be sensitive to dry deposition of NH3, HNO3, and NO2
- Improvements and adjustments are needed in both CMAQ and REMSAD, particularly in the areas of:
- Treatment of snowcover and freezing temperatures
- Specification of land use and surface roughness
- Treatment of soluble species when canopies are wet
- January nitrate concentrations agreed to within ~25% after the dry deposition routines were made more similar to each other through a series of sensitivity runs (with REMSAD)

## January Nitrate Comparison After Dry Deposition Sensitivities

## CMAQ contains 2 dry deposition routines; RADMDRY and M3DRY
M3DRY is a new routine 
Many improvements over the old Wesely routine (RADMDRY)
MM5-PX (Pleim/Xiu land surface model) output is needed to take advantage of many of the improvements in M3DRY
Most significant change is enhanced deposition velocities for soluble species when canopy is wet
M3DRY does not currently have a “temperature function” or a specific treatment for snow or frozen ground
ORD is working on improvements to M3DRY
Adding freezing temperature and snowcover treatment 
M3DRY may increase dry deposition of soluble species (e.g NH3)

- CMAQ contains 2 dry deposition routines; RADMDRY and M3DRY
- M3DRY is a new routine
- Many improvements over the old Wesely routine (RADMDRY)
- MM5-PX (Pleim/Xiu land surface model) output is needed to take advantage of many of the improvements in M3DRY
- Most significant change is enhanced deposition velocities for soluble species when canopy is wet
- M3DRY does not currently have a “temperature function” or a specific treatment for snow or frozen ground
- ORD is working on improvements to M3DRY
- Adding freezing temperature and snowcover treatment
- M3DRY may increase dry deposition of soluble species (e.g NH3)

## CMAQ 2002 release contains new AE3 aerosol mechanism
Includes ISORROPIA nitrate partitioning and SOA gas/particle partioning 
Ran sensitivity test of 2002 release with AE3 for January and July 1996
Particulate nitrate increases due to heterogeneous chemistry
Gas phase N2O5 rate constant lowered
Added a heterogeneous N2O5 reaction to aerosol mechanism
N2O5---> HNO3  (particulate nitrate)
Biogenic SOA increases by a factor of 3 to 4
AE3 biogenic SOA (July) is too high in parts of the country (especially the West)
Aerosol yields increased by a factor of 4 (in new release)
SOA partitioning is dominated by particle phase 

- CMAQ 2002 release contains new AE3 aerosol mechanism
- Includes ISORROPIA nitrate partitioning and SOA gas/particle partioning
- Ran sensitivity test of 2002 release with AE3 for January and July 1996
- Particulate nitrate increases due to heterogeneous chemistry
- Gas phase N2O5 rate constant lowered
- Added a heterogeneous N2O5 reaction to aerosol mechanism
- N2O5---> HNO3  (particulate nitrate)
- Biogenic SOA increases by a factor of 3 to 4
- AE3 biogenic SOA (July) is too high in parts of the country (especially the West)
- Aerosol yields increased by a factor of 4 (in new release)
- SOA partitioning is dominated by particle phase

## AE2 vs AE3January Average Particulate Nitrate

- CMAQ 2001- AE2

- CMAQ 2002- AE3

- AE3 includes both effect of ISORROPIA and heterogeneous chemistry

## AE2 vs AE3July Average Biogenic SOA

- CMAQ 2001- AE2

- CMAQ 2002- AE3

## SOA Gas/Particle PartitioningJuly Average % Biogenic SOA in Particle Phase

## Horizontal Diffusion

- Kh in CMAQ may be too low, especially at 36km resolution
- CMAQ Kh is indirectly proportional to grid cell size
- REMSAD, UAM-V, and CAMx Kh is directly proportional to grid cell size
- At 36km resolution the Kh in CAMx is ~17,000 m2/sec and the Kh in CMAQ is ~25 m2/sec (both using PPM advection)
- Which methodology is more scientifically correct?

## Winter nitrate overprediction (general nitric acid overprediction)
Gas phase chemistry (daytime and nighttime)
Daytime NO2 + OH rate constant
SAPRC
CB-IV 2002
Nighttime
N2O5 gas phase rate constant and heterogeneous reaction
Dry deposition (M3DRY routine)
Snowcover and freezing temperatures
Wet canopy
AE3 SOA overpredictions (biogenic)
Terpene emission factors
Aerosol yields
Gas/particle partitioning

- Winter nitrate overprediction (general nitric acid overprediction)
- Gas phase chemistry (daytime and nighttime)
- Daytime NO2 + OH rate constant
- SAPRC
- CB-IV 2002
- Nighttime
- N2O5 gas phase rate constant and heterogeneous reaction
- Dry deposition (M3DRY routine)
- Snowcover and freezing temperatures
- Wet canopy
- AE3 SOA overpredictions (biogenic)
- Terpene emission factors
- Aerosol yields
- Gas/particle partitioning

## Horizontal diffusion
Is current methodology OK?
Does CMAQ need more explicit diffusion when using “accurate” advection schemes (PPM and Bott)?
Run times
Can CMAQ be made to run faster?
2001 release is 3 times slower than REMSAD
2002 release (with CB-IV) is almost 4 times slower than REMSAD
SAPRC will slow it down even more
OAQPS is working with ORD to address all of the above issues 

- Horizontal diffusion
- Is current methodology OK?
- Does CMAQ need more explicit diffusion when using “accurate” advection schemes (PPM and Bott)?
- Run times
- Can CMAQ be made to run faster?
- 2001 release is 3 times slower than REMSAD
- 2002 release (with CB-IV) is almost 4 times slower than REMSAD
- SAPRC will slow it down even more
- OAQPS is working with ORD to address all of the above issues