Modelling of Chemical Reaction Systems

For rather a long time numerical results in chemical kinetics could only be obtained for very simple chemical reactions, most of which were of minor practi ca 1 importance. The avail abil ity of fast computers has provi ded new opportunities for developments in chemical kinetics. Chemical systems of practical interest are usually very complicated. They consi st of a great number of different el ementary chemi cal reacti ons, mostly with rate constants differi ng by many orders of magni tude, frequently with surface reacti on steps and often wi th transport processes. The deri vati on of a 'true' chemical mechani sm can be extremely cumbersome. Mostly this work is done by setting up 'reaction models' which are im proved step by step in comparison with precise experimental data. At this early stage mathematics is involved, which may al ready be rather complicated. Mathematical methods such as pertubation theory, graph theory, sensitivity analysis or numerical integration are necessary for the derivation and application of optimal chemical reaction models. Most theoretical work aimed at improving the mathematical methods was done on chemical reactions which mostly were of little practical im portance. Chemi cal engi neers, who evi dently k now well how important the chemical model s and their dynamics are for reactor desi gn, have al so to be convinced not only on the theoretical work but also on its practical applic abil ity.

Contenu
I Mathematical Treatment.- 1. The Interaction of Structure and Dynamics in Chemical Reaction Networks.- 2. Analytic Methods for the Approximate Solution of Singularly Perturbed Systems.- 3. Numerical Treatment of Rapid Chemical Kinetics by Perturbation and Projection Methods.- 4. LARKIN A Software Package for ttie Numerical Simulation of LARge Systems Arising in Chemical Reaction KINetics.- 5. Reaction Network Structure, Multiple Steady States, and Sustained Composition Oscillations: A Review of Some Results.- 6. Sensitivity Analysis of Chemically Reacting Systems.- 7. The Inverse Problem: Estimation of Kinetic Parameters.- 8. Numerical Treatment of Inverse Problems in Chemical Reaction Kinetics.- 9. Infinite Period Bifurcation in Simple Chemical Reactors.- 10. A Molecular Dynamics Technique to Study Fluctuations in Non-Equilibrium Chemical Systems.- II Physical Chemical Applications.- 11. Measurement and Estimation of Rate Constants for Modelling Reactive Systems.- 12. Chemistry of Stationary and Non-Stationary Combustion.- 13. Modelling of Polymer Degradation Reactions.- 14. Modelling and Study of Derivative Signal Curves of Complex Chemical Reaction Mechanisms at Constant Heating Rate.- 15. Large Activation Energy Asymptotics and Turbulent Combustion.- 16. The Thermal Decomposition of n-Hexane: Kinetics, Mechanism, and Simulation.- 17. Application of Reaction Networks for Modelling Hydrocarbon Oxidation Processes.- 18. Transients and Oscillations in Heterogeneous Catalysis.- 19. Simulation of Heterogeneous: Free Radical Polymerization Reactions.- 20. Multistability in Flow Systems of the Belousov Zhabotinskii and Related Systems.- 21. An Old Model as a New Idea in the Modelling of the Oscillation BZ Reaction.- III Chemical Engineering Applications.- 22. Modellingand Simulation in Industrial Chemical Reaction Engineering.- 23. Steady State Multiplicity of Chemically Reacting Systems.- 24. Non-Linear Wave Propagation and Model Reduction of the Fixed-Bed Reactor.- 25. Dynamic Behaviour of Polymerization Reactors.- 26. Chaos in a Continuous Stirred Tank Reactor with Two Consecutive First-Order Reactions, One Exo-, One Endothermic.- 27. Problems in Modelling the Purex Process.- IV Summary.- 28. Summary of the Workshop.- Contributors.