Towards Parameter Identification for Large Chemical Reaction Systems
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 , CHEMKIN  or LARKIN [10,3].
KeywordsIncompatibility Factor Complex Chemical Reaction System Sparse Matrix Technique Stiff Integrator Parameter Identification Technique
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- G. Bader, P. Deuflhard: A Semi-Implicit Midpoint Rule for Stiff Systems of Ordinary Differential Equations. Numer.Math., to appear (1983).Google Scholar
- G. Bader, U. Nowak, P. Deuflhard: An Advanced Simulation Package for Large Chemical Reaction Systems. In: Aiken (ed.): Stiff Computation. Oxford University Press (1983).Google Scholar
- H.G. Bock: Numerical Treatment of Inverse Problems in Chemical Reaction Kinetics. In , p.102–125 (1981).Google Scholar
- E.M. Chance, A.R. Curtis, I.P. Jones, CR. Kirby: FACSIMILE: a computer program for flow and chemistry simulation, and general initial value problems. Harwell, AERE Tech.Rep.R. 8775 (Dec.1977).Google Scholar
- P. Deuflhard: A Relaxation Strategy for the Modified Newton Method. In: Buiirsch/ Oettli/ Stoer (ed.): Optimization and Optimal Control. Springer Lecture Notes 477, 59–73 (1975).Google Scholar
- P. Deuflhard, V. Apostolescu: A Study of the Gauss-Newton Method for the Solution of Nonlinear Least Squares Problems. In: Frehse/ Pallaschke/ Trottenberg (ed.): Special Topics of Applied Mathematics. Amsterdam: North-Holland Publ., p. 129–150 (1980).Google Scholar
- P. Deuflhard, G. Bader, U. Nowak: LARKIN — a software package for the numerical simulation of LARge systems arising in chemical reaction KINetics. In , p.38–55 (1981).Google Scholar
- I.S. Duff, U. Nowak: On sparse matrix techniques in a stiff integrator of extrapolation type. Univ. Heidelberg, SFB 123: Tech.Rep. (1982).Google Scholar
- K.H. Ebert, P. Deuflhard, W. Jäger (ed.): Modelling of Chemical Reaction Systems. Springer Series Chem.Phys. 18 (1981).Google Scholar
- D. Garfinkel, B. Hess: Metabolic Control Mechanisms VII. A detailed computer model of the glycolytic pathway in ascites cells. J.Bio.Chem. 239, 971–983 (1954).Google Scholar
- R.J. Kee, J.A. Miller, T..H. Jefferson: CHEMKIN: A General-Purpose, Problem-Independent, Transportable, Fortran Chemical Kinetics Code Package. Sandia National Laboratories, Livermore: Tech.Rep. SAND80-8003 (1980)Google Scholar
- H.G. Bock: Recent Advances in Parameter Identification Techniques for ODEs. These proceedings, Chap. 7 (1983)Google Scholar