Efficient implementation of fully implicit methods for atmospheric chemical kinetics

DOI10.1006/JCPH.1996.0236MaRDI QIDQ2564463zbMATH OpenOpenAlexFDO

Authors Adrian Sandu, Florian A. Potra, Gregory R. Carmichael, Valeriu Damian

Publication date 23 February 1997

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1006/jcph.1996.0236

zbMATH Keywords

atmospheric chemical kineticsfully implicit methodsLU decompositionnumerical examplesreorderingstabilitystiff system

Mathematics Subject Classification ID

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

Review text

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 \textit{J. Verwer}, \textit{J. G. Blom}, \textit{M. van Loon}, and \textit{E. J. Spee} [Atmos. Environ. 30, 49 (1996)]. These ideas are tested on two comprehensive chemical mechanisms used to study stratospheric and tropospheric chemistry.

Recommendations

• CHEMSODE: A stiff ODE solver for the equations of chemical kinetics
• Explicit methods for stiff ODEs from atmospheric chemistry
• Preconditioned time differencing for stiff ODEs in diurnal atmospheric kinetics

Cited in

(15)

• Implicit-explicit Runge-Kutta methods for computing atmospheric reactive flows
• An implicit-explicit hybrid solver for a system of stiff kinetic equations
• A new approximate matrix factorization for implicit time integration in air pollution modeling
• Time-integration of multiphase chemistry in size-resolved cloud models
• An explicit method for solving flows of ODE
• Numerical methods for the solution of large kinetic systems
• A comparison of numerical methods for solving diffusion-reaction equations in air quality models
• A review of current issues in air pollution modeling and simulation
• A comparison of numerical solvers for equations of tropospheric chemistry
• Forward, tangent linear, and adjoint Runge-Kutta methods for stiff chemical kinetic simulations
• Improved Quasi-Steady-State-Approximation Methods for Atmospheric Chemistry Integration
• Explicitly solving vectorial ODEs
• A comparison of integration methods for atmospheric transport-chemistry problems
• Adjoint implementation of Rosenbrock methods applied to variational data assimilation problems.
• Partitioning ODE systems with an application to air pollution models

Describes a project that uses

Uses Software

• ODEPACK
• LAPACK

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