Towards Parameter Identification for Large Chemical Reaction Systems

  • U. Nowak
  • P. Deuflhard
Part of the Progress in Scientific Computing book series (PSC, volume 2)


A standard task in the modelling of chemical reaction systems (CRS) is the identification of rate constants in the kinetic equations from given experimental data — which is the often so-called inverse problem (IP) of chemical kinetics (as opposed to simulation, the direct problem). For sufficiently complex CRS, the modelling problem itself is already rather intricate. So there is a need for user-oriented software that allows the chemist to concentrate on the chemistry of his process under investigation. As a first step in this direction, simulation packages have been developed — such as FACSIMILE [5], CHEMKIN [15] or LARKIN [10,3].


Incompatibility Factor Complex Chemical Reaction System Sparse Matrix Technique Stiff Integrator Parameter Identification Technique 


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Copyright information

© Birkhäuser Boston 1983

Authors and Affiliations

  • U. Nowak
  • P. Deuflhard

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