Technical note: Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1

This paper presents the new version 2.1 of the Kinetic PreProcessor (KPP). Taking a set of chemical reactions and their rate coefficients as input, KPP generates Fortran90, Fortran77, Matlab, or C code for the temporal integration of the kinetic system. Efficiency is obtained by carefully exploiting the sparsity structures of the Jacobian and of the Hessian. A comprehensive suite of stiff numerical integrators is also provided. Moreover, KPP can be used to generate the tangent linear model, as well as the continuous and discrete adjoint models of the chemical system.

[1]  Florian A. Potra,et al.  The kinetic preprocessor KPP*/a software environment for solving chemical kinetics , 2002 .

[2]  G. Carmichael,et al.  Direct and adjoint sensitivity analysis of chemical kinetic systems with KPP: Part I—theory and software tools , 2003, Atmospheric Environment.

[3]  Jung-Hun Woo,et al.  Impacts of aerosols and clouds on photolysis frequencies and photochemistry during TRACE-P: 2. Three-dimensional study using a regional chemical transport model , 2003 .

[4]  Mark A. Kramer,et al.  Algorithm 658: ODESSA–an ordinary differential equation solver with explicit simultaneous sensitivity analysis , 1988, TOMS.

[5]  Alan C. Hindmarsh,et al.  Description and use of LSODE, the Livermore Solver for Ordinary Differential Equations , 1993 .

[6]  Willem Hundsdorfer,et al.  A Second-Order Rosenbrock Method Applied to Photochemical Dispersion Problems , 1999, SIAM J. Sci. Comput..

[7]  Andreas Bott,et al.  Modeling halogen chemistry in the marine boundary layer - 1. Cloud-free MBL , 2002 .

[8]  G. D. Byrne,et al.  VODE: a variable-coefficient ODE solver , 1989 .

[9]  E. Hairer,et al.  Solving Ordinary Differential Equations II: Stiff and Differential-Algebraic Problems , 2010 .

[10]  M. Andreae,et al.  Chemical processes in a young biomass-burning plume , 2003 .

[11]  Paul J. Crutzen,et al.  A model for studies of tropospheric ozone and nonmethane hydrocarbons: Model description and ozone results , 2003 .

[12]  Adrian Sandu,et al.  Benchmarking stiff ode solvers for atmospheric chemistry problems II: Rosenbrock solvers , 1997 .

[13]  R. Lehmann.  An Algorithm for the Determination of All Significant Pathways in Chemical Reaction Systems , 2004 .

[14]  G. Carmichael,et al.  Direct and adjoint sensitivity analysis of chemical kinetic systems with KPP: II—numerical validation and applications , 2003 .

[15]  Patrick Jöckel,et al.  Atmospheric Chemistry and Physics Technical note: The new comprehensive atmospheric chemistry module MECCA , 2005 .

[16]  Bruno Sportisse,et al.  Reduction of Multiphase Atmospheric Chemistry , 2003 .