Research
This project is primarily about predicting aerosol phase behavior. 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 proposed research activities are carried out by an inter-institutional team of scientists from California Institute of Technology, Georgia Institute of Technology and the University of Houston.
The fundamental modeling research agenda is centered on the following three topics:
- Project 1 . To develop 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.
- Project 2 .
To develop a multicomponent multi-physics aerosol dynamics model for micro-physically consistent treatment of deliquescence / efflorescence hysteresis, solid to solid phase transitions, and acidity transitions.
- Project 3 .
To develop a transient kinetic model for atmospheric particles containing water-insoluble components such as mineral dusts that is capable of simulating crystallizations induced by heterogeneous nucleation.
Open source modular development techniques are being used. The resulting code, e.g.,
UHAERO module 1 (inorganic thermodynamic),
UHAERO module 2 (organic thermo) and
UHAERO module 3 (dynamic), are
benchmarked against thermodynamic and dynamic models currently in use by
the modeling community to assess the computational performance. More over they will be
validated against extensive laboratory data to assess the accuracy of physical predictions,
In the future, these modules will be well-documented, user-friendly, and compatible for insertion into popular regional and global air quality models.
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