Structural analysis of multicomponent reaction models: Part I. Systematic editing of kinetic and thermodynamic values

Authors

  • Jan P. Sorensen,

    1. Department Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706
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  • Warren E. Stewart

    Corresponding author
    1. Department Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706
    • Department Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706
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Abstract

The consistency of a chemical reaction scheme depends in part on the numerical values given for its kinetic and thermodynamic constants. Part I of the present two-part treatment provides (1) a systematic procedure to reduce the given values to a self-consistent form, and (2) a proper selection of parameters whenever the values are to be improved by a subsequent regression analysis. Various completeness and consistency tests are described, including a search for illegal reaction loops arising from assumptions of irreversibility. The procedure is implemented on a computer and is illustrated with two examples.

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