The kinetic preprocessor KPP-a software environment for solving chemical kinetics

The kinetic preprocessor (KPP) is a software tool that assists the computer simulation of chemical kinetic systems. The concentrations of a chemical system evolve in time according to the differential law of mass action kinetics. A computer simulation requires the implementation of the differential...

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Bibliographic Details
Published in:Computers & chemical engineering 2002-11, Vol.26 (11), p.1567-1579
Main Authors: Damian, Valeriu, Sandu, Adrian, Damian, Mirela, Potra, Florian, Carmichael, Gregory R.
Format: Article
Language:English
Subjects:
Automatic code generation
Chemical kinetics
Numerical integration
Sparsity
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Summary:The kinetic preprocessor (KPP) is a software tool that assists the computer simulation of chemical kinetic systems. The concentrations of a chemical system evolve in time according to the differential law of mass action kinetics. A computer simulation requires the implementation of the differential system and its numerical integration in time. KPP translates a specification of the chemical mechanism into fortran or c simulation code that implement the concentration time derivative function and its Jacobian, together with a suitable numerical integration scheme. Sparsity in Jacobian is carefully exploited in order to obtain computational efficiency. KPP incorporates a library with several widely used atmospheric chemistry mechanisms and users can add their own chemical mechanisms to the library. KPP also includes a comprehensive suite of stiff numerical integrators. The KPP development environment is designed in a modular fashion and allows for rapid prototyping of new chemical kinetic schemes as well as new numerical integration methods.
ISSN:0098-1354
1873-4375
DOI:10.1016/S0098-1354(02)00128-X