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Towards the automated deduction of chemical reaction mechanism

Lookup NU author(s): Samantha Burnham, Dr Dominic Searson, Dr Mark Willis, Professor Allen Wright


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This contribution demonstrates how, in principle, a chemical reaction mechanism (reaction network) can be identified using relatively simple systematic mathematical and statistical analyses on experimental data obtained from a chemical reactor. The identification procedure is first demonstrated with simulated noisy data from fed-batch experiments using a reaction network consisting of five species and four elementary reactions. It is shown that the method is able to correctly identify the underlying structure of the network of chemical reactions and provide reasonable estimates of the network rate constants. The second case study considers the identification of an eight species, four reaction network. Data is obtained from simulated experiments conducted in a fed-batch reactor with the addition of the physical rate process of gas-liquid mass transfer. It is shown that, provided the reaction network equations are augmented with a term describing the gas absorption rate across the gas-liquid interface, it possible to correctly identify the underlying reaction network.

Publication metadata

Author(s): Burnham, S. C., Searson, D. P., Willis, M. J., Wright, A. R.

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: CHISA 2006: 17th International Congress of Chemical and Process Engineering

Year of Conference: 2006

Publisher: Czech Society of Chemical Engineering

Library holdings: Search Newcastle University Library for this item

ISBN: 8086059456