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SOME NUMERICAL AND MATHEMATICAL ASPECT'S OF THE MASS ACTION LAW IN CHEMICAL KINETICS

IP.com Disclosure Number: IPCOM000128263D
Original Publication Date: 1975-Dec-31
Included in the Prior Art Database: 2005-Sep-15
Document File: 5 page(s) / 22K

Publishing Venue

Software Patent Institute

Related People

Lennart Edsberg: AUTHOR [+3]

Abstract

The dissertation consists of this summary and the following papers: 1) L. Edsberg, "Integration package for chemical kinetics" in "Stiff Differential Systeras", R. Willoughby ed., Plenum Press (1974) 2) A. Curtis, L. Edsberg, "Some investigations into data requirements for rate constant estimation", Rep. T.P. 554, Theoretical Physics Division, A.E.R.E. Harwell, Didcot, England (1973) 3) L. Edsberg, "Kempex II, a program package for interactive simulation of some chemical reactors", re-o. TRITA-NA-7504, Dep. of Information Processing, Computer Science, The Royal Institute of Technology, Stockholm, Sweden (1975) 4) L. Edsberg, "Some mathematical properties of mass action kinetics", rep TRITA-NA-7505, Dep. of Information Processing, Computer Science, The Royal Institute of Technology, Stockholm, Sweden (1975)

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THIS DOCUMENT IS AN APPROXIMATE REPRESENTATION OF THE ORIGINAL.

SOME NUMERICAL AND MATHEMATICAL ASPECT'S OF THE MASS ACTION LAW IN CHEMICAL KINETICS

by

Lennart Edsberg

TRITA-NA The dissertation consists of this summary and the following papers:

1) L. Edsberg, "Integration package for chemical kinetics" in "Stiff Differential Systeras", R. Willoughby ed., Plenum Press (1974)

2) A. Curtis, L. Edsberg, "Some investigations into data requirements for rate constant estimation", Rep. T.P. 554, Theoretical Physics Division, A.E.R.E. Harwell, Didcot, England (1973)

3) L. Edsberg, "Kempex II, a program package for interactive simulation of some chemical reactors", re-o. TRITA-NA-7504, Dep. of Information Processing, Computer Science, The Royal Institute of Technology, Stockholm, Sweden (1975)

4) L. Edsberg, "Some mathematical properties of mass action kinetics", rep TRITA-NA-7505, Dep. of Information Processing, Computer Science, The Royal Institute of Technology, Stockholm, Sweden (1975)

ACKNOWLEDGEMENTS:

First of all, -I want to thank my supervisorD professor Germund Dahlquist whose never failing interest and encouragement during my work has been inspiring as well as a great support for me. Among my collegues I especially would like to thank Jesper Oppelstrup, Ilkka Karasalo, Bengt Lindberg and Sven-Ake Gustafson for many stimulating discussions during my research. Ingvar Aaro 'has given me valuable information about the des ign of interactive program packages. Thanks also to Beatrice Frockand Ned Anderson for help with the English. Pehr Bj6rnbom at the Institute of Chemical Technology is grate-fully acknowledged for his help, critisism and the time he spent on numerous enlightening discussions concerning my work on 133 and [4]. Some testproblems he gave me have been invaluable for the development of the program package. Financial support has been obtained from the Swedish Institute of Applied Mathematics, Last but not least I wish to thank.my wife Zara for her patience and encouragement.

14.

INTRODUCTION.

Chemical kinetics is a branch of chemistry which deals with the determination of the rates and the mechanism of reactions. The underlying theoretical tool for this modelling is the theory of differential equations. The accuracy of the model depends on which physical and chemical assumptions are imposed on a system. The mathematical model can, therefore, be as

The Royal Institute of Technology Page 1 Dec 31, 1975

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SOME NUMERICAL AND MATHEMATICAL ASPECT'S OF THE MASS ACTION LAW IN CHEMICAL KINETICS

analytically complex as one desires,,cf Himmelblau.Bischoff, ch 2, [81, where systems of coupled nonlinear partial differential equations with nonlinear boundary conditions are derived. Even with today's very fast computers equipped with large memories, such models are in general too complex for numerical solution, partly because very little is known about the qualitative behaviour and the mathematical pro-perties of such systems. T...