The Kinetic Preprocessor KPP - A software environment for solving chemical kinetics

Document Type

Article

Publication Date

11-15-2002

Department

College of Computing; Department of Computer Science

Abstract

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.

Publisher's Statement

© 2002 Elsevier Science Ltd. All rights reserved.

Publication Title

Computers and Chemical Engineering

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