Grantee Research Project Results
Final 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)
RFA: Targeted Research Grant (2005) RFA Text | Recipients Lists
Research Category: Targeted Research
Objective:
Our focus in this project has been primarily on predicting aerosol phase behavior because of its important effects on the physical, chemical, and optical properties of the atmospheric particles. The research was 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 has centered 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 has been be given to the performance of the resulting new models in conjunction with chemical transport models. We have incorporated our inorganic model into the CMAQ model and investigated 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.
Summary/Accomplishments (Outputs/Outcomes):
Our research project has progressed according to the “Timetable and Deliverables” outlined in the proposal. Detailed research results/accomplishments can be found at the project website http://www.tlc2.uh.edu/uhaero.
- Year
I.1 Improve computational efficiency of UHAERO inorganic thermodynamic module and determine the best model configuration to be incorporated in 3D air quality models such as CMAQ.
I.2 Improve computational efficiency of UHAERO inorganic dynamic module and determine the best model parameterization for simulating crystallizations induced by homogeneous and heterogeneous nucleation.
I.3 Develop the activity coefficient model for mixtures of water-organics and electrolytes and determine the best model parameterization for the SR binary interactions between organic and ionic groups.
I.4 Evaluate the model performance of UHAERO thermodynamic module with that of ISORROPIA by comparing the predicted partitioning of total nitrate and total ammonia between gas and aerosol phases with that of observations.
- Year 2
II.1 Incorporate UHAERO inorganic module in CMAQ and evaluate the model performance for regional simulations.
II.2 Develop thermodynamic and dynamic models for mixed inorganic-organic atmospheric aerosols and assess the model performance in predicting liquid-liquid and liquid-solid equilibria as well as phase stability and separation.
II.3 Evaluate the ability of CMAQ with UHAERO in predicting the gas/particle partitioning of TNO3 and TNH4 and implement necessary modification for simulation over the U.S. continent.
- Year 3
III.1 Analyze the model performance in the prediction of the hygroscopic growth of mixed inorganic/organic aerosols and determine which of the equilibrium and dynamic approaches should be used to model gas/particle partitioning of semi-volatile compounds to multi-phase aerosol particles.
III.2 Analyze the similarities and differences in CMAQ simulation results predicted with ISORROPIA and UHAERO and assess the relative advantages of the two models for better CMAQ model performance and applicability in future air quality modeling.
Journal Articles on this Report : 10 Displayed | Download in RIS Format
| Other project views: | All 25 publications | 10 publications in selected types | All 10 journal articles |
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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) |
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Amundson NR, Caboussat A, He J, Seinfeld JH. An optimization problem related to the modeling of atmospheric organic aerosols. Comptes Rendus Mathematique 2005;340(10):765-768. |
X832342 (Final) |
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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) |
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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) |
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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) |
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Amundson NR, Caboussat A, He J, Landry C, Seinfeld JH. A dynamic optimization problem related to organic aerosols. Comptes Rendus Mathematique 2007;344(8):519-522. |
X832342 (Final) |
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Amundson NR, Caboussat A, He JW, Martynenko AV, Seinfeld JH. A phase equilibrium model for atmospheric aerosols containing inorganic electrolytes and organic compounds (UHAERO), with application to dicarboxylic acids. Journal of Geophysical Research: Atmospheres 2007;112(D24):D24S13, doi:10.1029/2007JD008424. |
X832342 (Final) |
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Amundson NR, Caboussat A, He JW, Martynenko AV, Landry C, Tong C, Seinfeld JH. A new atmospheric aerosol phase equilibrium model (UHAERO): organic systems. Atmospheric Chemistry and Physics 2007;7(17):4675-4698. |
X832342 (Final) |
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Caboussat A, Landry C. Dynamic optimization and event location in atmospheric chemistry. Proceedings in Applied Mathematics and Mechanics (PAMM) 2007;7(1):2020035-2020036. |
X832342 (Final) |
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Caboussat A, Leonard A. Numerical method for a dynamic optimization problem arising in the modeling of a population of aerosol particles. Comptes Rendus Mathematique 2008;346(11-12):677-680. |
X832342 (Final) |
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Supplemental Keywords:
Thermodynamic equilibrium models (UHAERO), the modeling of atmospheric inorganic/ organic aerosols, deliquescence and efflorescence hysteresis, liquid-liquid and liquidsolid equilibria, gas/particle partitioning of semi-volatile compounds,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.