Grantee Research Project Results
2005 Progress Report: Fundamental Modeling of the Physical State of Atmospheric Particles and Application to 3D Air Quality Models
EPA Grant Number: X832342Title: Fundamental Modeling of the Physical State of Atmospheric Particles and Application to 3D Air Quality Models
Investigators: He, J. W. , Nenes, Athanasios , Morgan, J. , Seinfeld, John
Institution: University of Houston , California Institute of Technology , Georgia Institute of Technology
EPA Project Officer: Chung, Serena
Project Period: April 1, 2005 through March 31, 2007 (Extended to March 31, 2008)
Project Period Covered by this Report: April 1, 2005 through March 31, 2006
RFA: Targeted Research Grant (2005) RFA Text | Recipients Lists
Research Category: Targeted Research
Objective:
Our focus in this project is primarily on predicting aerosol phase behavior because of its important effects on the physical, chemical, and optical properties of the atmospheric particles. The intended research is in the area of mathematical modeling and computation of phase equilibria and phase transitions in atmospheric particles containing both inorganic and organic compounds.
The fundamental modeling research will center on the development of a comprehensive mathematical model for mixed inorganic-organic atmospheric aerosols that is capable of predicting effectively liquid-liquid and liquid-solid equilibria, phase stability and separation, as well as gas/particle partitioning of semi-volatile compounds to multi-phase aerosol particles.
In addition, careful attention will be given to the performance of the resulting new models in conjunction with chemical transport models. We will incorporate our inorganic model into the U.S. Environmental Protection Agency (EPA) Models3/CMAQ model and assess the ability of CMAQ with our proposed rigorous models in the prediction of the effects of the physical state of tropospheric particles on gas/particle partitioning.
Progress Summary:
During this first year the research activities have been centering on the following three topics:
- Improve computational efficiency of University of Houston’s Air Quality and Aerosols Modeling (UHAERO) module 1(inorganic thermo) and determine the best model configuration to be incorporated in the EPA Models3/CMAQ.
- Develop UHAERO module 2 (organic thermo) for organic atmospheric aerosols and assess the model performance in predicting liquid-liquid and gas-liquid equilibria as well as phase stability and separation.
- Develop UHAERO module 3 (inorganic dynamic) for micro-physically consistent treatment of deliquescence/efflorescence hysteresis, solid to solid phase transitions, and acidity transitions.
We have also accomplished a preliminary study on model development for mixed inorganic-organic atmospheric aerosols, which is one of the major goals of our first year of operation. In addition, careful attention has been given to the code validation; more precisely:
- UHAERO module 1 (inorganic thermo) has been benchmarked against thermodynamic models currently in use by the modeling community, namely ISORROPIA and AIM, and the computational performance has been assessed.
- UHAERO module 2 (organic thermo) has been validated against laboratory data for the water uptake of pure organics as a function of relative humidity and the accuracy of model predictions has been assessed.
- UHAERO module 3 (inorganic dynamic) has been validated against laboratory data from Professor Martin’s group at Harvard and the accuracy of model predictions has been assessed.
Future Activities:
Our future activities will center on the following three areas:
- Develop a comprehensive mathematical model for mixed inorganic-organic atmospheric aerosols.
- Develop the activity coefficient model for mixtures of water-organics and electrolytes.
- Incorporate UHAERO inorganic module in CMAQ.
Journal Articles on this Report : 4 Displayed | Download in RIS Format
Other project views: | All 25 publications | 10 publications in selected types | All 10 journal articles |
---|
Type | Citation | ||
---|---|---|---|
|
Amundson NR, Caboussat A, He J, Seinfeld JH, Yoo K-Y. An optimization problem related to the modeling of atmospheric inorganic aerosols. Comptes Rendus Mathematique 2005;340(9):683-686. |
X832342 (2005) X832342 (Final) |
Exit |
|
Amundson NR, Caboussat A, He JW, Martynenko AV, Savarin VB, Seinfeld JH, Yoo KY. A new inorganic atmospheric aerosol phase equilibrium model (UHAERO). Atmospheric Chemistry and Physics 2006;6(4):975-992. |
X832342 (2005) X832342 (Final) |
Exit Exit Exit |
|
Amundson NR, Caboussat A, He JW, Seinfeld JH, Yoo KY. Primal-dual active-set algorithm for chemical equilibrium problems related to the modeling of atmospheric inorganic aerosols. Journal of Optimization Theory and Applications 2006;128(3):469-498. |
X832342 (2005) X832342 (Final) |
Exit Exit |
|
Amundson NR, Caboussat A, He JW, Seinfeld JH. Primal-dual interior-point method for an optimization problem related to the modeling of atmospheric organic aerosols. Journal of Optimization Theory and Applications 2006;130(3):377-409. |
X832342 (2005) X832342 (Final) |
Exit Exit |
Supplemental Keywords:
thermodynamic equilibrium models (UHAERO), the modeling of atmospheric inorganic/organic aerosols, deliquescence and efflorescence hysteresis, liquid-liquid and liquid-solid equilibria, gas/particle partitioning of semi-volatile compounds,Relevant Websites:
http://www.aero.math.uh.edu Exit
Progress and Final Reports:
Original AbstractThe perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.