Applying Tikhonov regularization to the time-concentration data of reaction kinetics

Yeow, Y.L., Wickramasinghe, S.R., Han, B.B., and Leong, Y.K. (2004) Applying Tikhonov regularization to the time-concentration data of reaction kinetics. In: Proceedings of the 16th International Congress of Chemical and Process Engineering, pp. 1-10. From: 16th International Congress of Chemical and Process Engineering, 22 - 26 August 2004, Prague, Czech Republic.

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Abstract

[Extract] Experimental data of reaction kinetics are usually in the form of concentration or mole fraction versus time. For kinetic investigation, such as determination of the appropriate reaction rate expression, it is more convenient to have the data in the form of reaction rate versus concentration. Converting time-concentration data into concentration reaction rate data by direct numerical differentiation of experimental kinetic data will amplify the noise in the data leading to unreliable results [I]. This paper describes a conversion procedure in which the differentiation process is replaced by one of solving an integral equation of the first kind. The integral equation is then solved by Tikhonov regularization a well-proven method for handling this class of equations [I]. This procedure leads to a smooth concentration reaction rate curve that is independent of kinetic model and manages to keep noise amplification under control.

The performance of this procedure is demonstrated by applying it to kinetic data taken from the published literature. Since these data are accompanied by their rate expressions, the computed rates are used to obtain the unknown parameters in these expressions. Comparison of the results with published figures and the ease with which they are obtained highlight the advantages of the new procedure. Where necessary the rate expression is modified and new/additional parameters are obtained. This fin al step shows the flexib ility of Tikhonov regularization as a general tool for investigating alternative kinetic models.

Item ID: 7596
Item Type: Conference Item (Refereed Research Paper - E1)
Keywords: copper oxide reduction; GCV; kinetic parameters; modelling; polymerization kinetics; Tikhonov regularisation
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ISBN: 978-80-86059-40-2
Date Deposited: 06 Dec 2010 05:47
FoR Codes: 03 CHEMICAL SCIENCES > 0306 Physical Chemistry (incl Structural) > 030606 Structural Chemistry and Spectroscopy @ 60%
09 ENGINEERING > 0904 Chemical Engineering > 090499 Chemical Engineering not elsewhere classified @ 40%
SEO Codes: 86 MANUFACTURING > 8606 Industrial Chemicals and Related Products > 860699 Industrial Chemicals and Related Products not elsewhere classified @ 100%
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