Designing a Software for Kinetic Simulation of Heterogeneous Catalytic Reactions

Abstract

In this study, problems concerned with kinetic experiments of intrinsic rates in heterogeneous catalytic reactions were first discussed and then a software was designed to facilitate the design of kinetic experiments, estimation of kinetic parameters and discrimination among competing kinetic models. Suitable selection of a kinetic model is essential in reactor designing, scale-up, material selection and minimizing the capital expenditures. The software designed in this study, consists a database that offers various information such as: process information, process flow diagrams, commercial catalysts used in industrial processes, the major manufactures, type of reactors, etc. The kinetic parameters are estimated using a non-linear regression algorithm and discrimination among rival models was done using statistical data of Bartlett’s χ2 test.
 

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References

[1] Levenspiel O., Chemical reaction engineering, 3rd Ed., Wiley, 1999.
[2] Tosun I., Modeling in transport phenomena: a conceptual approach, 2nd Ed., Elsevier, 2007.
[3] Mears D.E., “Tests for transport limitation in experimental catalytic reactors”, Ind. Eng. Chem. Proc. Des. Dev., Vol. 10, p. 541, 1971.
[4] Thoenes Jr. D. & Kramers H., “Mass transfer from spheres in various regular packings to a flowing fluid”, Chem. Eng. Sci., Vol. 8, pp. 271-283, 1958.
[5] Scott Fogler H., Elements of chemical reaction engineering, 4th Ed., 2005.
[6] Weisz P.B. & Prater C.D., Adv. Catal., Vol. 1, p. 399, 1962.
[7] Froment G.F. & Bischoff K.B., “Chemical reactor analysis and design”, 2nd Ed., John Wiley, New York, 1990.
[8] Berty J.M., Chem. Eng. Prog., pp. 61-67, 1988.
[9] Marquardt D.W., “An algorithm for least-squares estimation of nonlinear parameters”, SIAM J. of App. Math., Vol. 11, pp. 431-441, 1963.
[10] Goldman R.N. & Weinberg J.S., Statistics: an introduction, pp. 215-220 and 682, Prentice-Hall, 1985.
[11] Dumez F.J., Hosten L.H. & Froment G.F., “The use of sequential discrimination in the kinetic study of 1-butene dehydrogenation”, I. & E.C. Fundamentals. Vol. 16, pp. 298-301, 1977.
[12] Bartlett M.S., “Properties of sufficiency and statistical tests”, Proc. Roy. Soc. London Ser, A 160, pp. 268-282, 1937.
[13] Bischoff K.B., “Effectiveness factors for general reaction rate forms”, A.I.Ch.E.J., Vol. 11, p. 352, 1965.
[14] Smith J.M., “Chemical engineering kinetics”, 3rd Ed., McGraw-Hill Chemical Engineering Series, 1981.
 
Journal of Petroleum Research
Volume 17, Issue 56.2 - Serial Number 56
November and December 2007
Pages 79-84

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