NSF ACI-0093139

CAREER: Development of Computational Methods for the New Generation of Air Quality Models

Focus: Comprehensive air quality computer models are widely used investigation tools in environmental research; many physical and chemical processes are modeled and their integrated impacts on atmospheric pollutant concentrations studied. Air quality models are also important tools for regulatory and policy communities.

The level of confidence in modeling results depends critically on the accuracy of numerical methods employed, as well as on the robustness of the underlying implementation. The research goals of this project to develop state-of-the-art computational methods and software techniques for use in air quality modeling. More details are presented in the project summary.

Duration: 2001-2006

Amount: ~$350,000

Publications

• A. Sandu, D. Daescu, and G.R. Carmichael: "Direct and Adjoint Sensitivity Analysis of Chemical Kinetic Systems with KPP: I -- Theory and Software Tools", submitted to Atmospheric Environment, 2002.
• D. Daescu, A. Sandu, and G.R. Carmichael: "Direct and Adjoint Sensitivity Analysis of Chemical Kinetic Systems with KPP: II -- Validation and Numerical Experiments", submitted to Atmospheric Environment, 2002.
• V. Damian, A. Sandu, M. Damian, F. Potra, and G.R. Carmichael: "The Kinetic PreProcessor KPP -- A Software Environment for Solving Chemical Kinetics", Computers and Chemical Engineering, Vol. 26, No. 11, p. 1567-1579, 2002.
• P. Miehe, A. Sandu, G.R. Carmichael, Y. Tang, and D. Daescu: "A Communication Library for the Parallelization of Air Quality Models on Structured Grids", Atmospheric Environment, Vol. 36, no. 24, p. 3917--3930, 2002.
• A. Sandu and C. T. Borden: "A Framework for the Numerical Treatment of Aerosol Dynamics", Applied Numerical Mathematics, accepted conditionally, 2002.
• A. Sandu: "A Newton-Cotes Quadrature Approach for Solving the Aerosol Coagulation Equation", Atmospheric Environment, Vol. 36, no. 3, p. 583--589, 2002.
• D. Daescu, G.R. Carmichael and A. Sandu: "Assimilation of Chemical Measurements into Atmospheric Chemistry Transport Models", SIAM Conference on Mathematical and Computational Issues in the Geosciences(GS03), Austin, Texas, March 2003, accepted.
• A. Sandu and C. T. Borden: "Modeling the Dynamics and Chemistry of Atmospheric Aerosols", SIAM Computational Sciences and Engineering CSE03, Session CP29, San Diego, February 2003, accepted.
• A. Sandu and D. Daescu: "Discrete Adjoints for Stiff Systems", SIAM Computational Sciences and Engineering CSE03, Session CP16, San Diego, February 2003, accepted.
• A. Sandu and C. T. Borden: "Discretization of Aerosol Dynamics with B-splines", ACM Symposium on Applied Computing (SAC'03), Melbourne, Florida, March 13-18 2003, accepted.
• C. T. Borden and A. Sandu: "Numerical Treatment of Aerosol and Chemical Components in Air Quality Models", SIAM 50th Anniversary and 2002 Annual Meeting, Philadelphia, July 8-12 2002, abstract p. 118.
• D. Daescu and A. Sandu: "Adjoint modeling for chemical reactions mechanisms: discrete versus continuous" , 5th Workshop on Adjoint Applications in Dynamic Meteorology, Mount Bethel, Pennsylvania, April 21-26, 2002.
• A. Sandu and D. Daescu: "Automatic generation of efficient adjoints for chemical kinetic systems", 5th Workshop on Adjoint Applications in Dynamic Meteorology, Mount Bethel, Pennsylvania, 21-26 April 2002.
• A. Sandu: "Numerical Solutions of Particle Dynamics Equation", 2001 SIAM Annual Meeting, p. 139, San Diego, California, July 9-13, 2001.
• A. Sandu and C. Borden: "Computational methods for atmospheric aerosol modeling", 6th SIAM Conference on Mathematical and Computational Issues in the Geosciences (GS01), p. 34, Boulder, Colorado, June 11-14 2001.

Software

• KPP - The Kinetic PreProcessor. A chemical system has to be described in a specific language; KPP analyses the chemical mechanism and builds the derivative function and the Jacobian describing the chemical transformations. Kpp offers transparent support for treating sparsity, checks chemical equations for balance, and provides links to different numerical integrators; the output is ready to run C or Fortran code. KPP is presently used in industry and in the academic and research community in U.S. and more then ten other countries.

• PAQMSG - A parallelization library. PAQMSG is an MPI-based communication library for the parallelization of air quality models on structured grids. It consists of distribution, gathering and repartitioning routines for XY and HV domain decomposition implementing a master-worker strategy. The library is architecture and application independent and includes optimization strategies for different types of architectures.

Graduate Students

• Philipp Miehe
• Christian T. Borden
• Chaitanya Belwal
• Roxana Bucina
• Mihai-Emil Constantinescu

Selected Results

• East Asia (Trace-P) AMR grids with: 1) O3 error control, and 2) NO+NO2 error control.

• East Asia (Trace-P) 72 hours simulation. Animation of O3 (25 ppb), NO2 (1 ppb) and SO2 (4 ug/cm3) isosurfaces. ( animated gif, 54M or mpeg, 21M).

• East Asia (Trace-P) simulation. Animation of the influence function of NO2 concentration over O3 concentration at the surface, mid domain, at 72 hours ( animated gif, 54M or mpeg, 21M).

• East Asia (Trace-P) simulation. Animation of the influence function of O3 concentration over O3 concentration at the surface, mid domain, at 72 hours ( animated gif, 54M or mpeg, 21M).