NSF ITR AP&IM 0205198

ITR AP&IM: Development of a General Computational Framework for the Optimal Integration of Atmospheric CTMs and Measurements Using Adjoints

Focus:

The overall goal of the proposed project is to develop general computational tools, and associated software, for assimilation of atmospheric chemical and optical measurements into chemical transport models (CTMs). These tools are to be developed so that users need not be experts in adjoint modeling and optimization theory (just as users of CTMs need not be experts in numerical solutions of the partial differential equations that underlie such models).

More details are presented in the project summary.

Duration: 2002-2007

Amount: ~$2,300,000 total.

Coinvestigators: G. Carmichael (U. Iowa), J. Seinfeld (Caltech), T. Anderson (U. Washington), D. Daescu (U. Minnesotta).

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.
• 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.

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.

Selected Results

• 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).