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Efficient implementation of fully implicit methods for atmospheric chemical kinetics. (English) Zbl 0864.65047

For solving a system of stiff ordinary differential equations numerically, implicit integrators with infinite stability regions are likely to work with relatively large step sizes when the accuracy requirements are not too stringent. A systematic way of exploiting sparsity when integrating atmospheric chemistry equations is developed. The authors discuss and evaluate reordering techniques that lead to minimal fill-in during LU decomposition. They then test various linear system solvers, in particular showing that the chosen routine is twice as fast as the one used by J. Verwer, J. G. Blom, M. van Loon, and E. J. Spee [Atmos. Environ. 30, 49 (1996)]. These ideas are tested on two comprehensive chemical mechanisms used to study stratospheric and tropospheric chemistry.

MSC:

65L05 Numerical methods for initial value problems involving ordinary differential equations
34A34 Nonlinear ordinary differential equations and systems
34E13 Multiple scale methods for ordinary differential equations
80A30 Chemical kinetics in thermodynamics and heat transfer
86A10 Meteorology and atmospheric physics
65L20 Stability and convergence of numerical methods for ordinary differential equations

Software:

LAPACK; ODEPACK
Full Text: DOI