Qualitative Analysis Based Reaction Mechanism Identification
Varga, T.
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How to Cite

Varga T., 2013, Qualitative Analysis Based Reaction Mechanism Identification, Chemical Engineering Transactions, 35, 769-774.
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Abstract

One of the most important tasks during the design process of a chemical technology is the engineering design of the conversion subsystem based on the aspect of optimal and safe operation. Hence, before the design the rate of processes which have impact on the dynamic behaviour of the subsystem must be identified. The reaction mechanism of a reaction system represents all the elementary reaction steps which are required to convert the reagents into products. The aim of the reaction mechanism analysis is the identification of the route how the system goes from its initial to the end state.
The developed tool can be applied to identify unknown reaction mechanism without the necessary chemist experience based. Beside, the tool can be used to determine the parameters of the rate equations of each identified chemical reaction. The first task requires the application of structure while the second one requires parameter identification methods. The developed structure identification method is based on qualitative trend analysis of measured and calculated state-variables trajectories, since the trends in the change of components can be easily compared based on the resulted sequences. To solve the constraint optimization problem during the parameter identification process an improved evolutionary strategy method is applied.
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