A systematic approach for the efficient estimation of interaction parameters in equations of state using binary vle data

Authors

  • Peter Englezos,

    1. Department of Chemical & Petroleum Engineering, The University of Calgary, 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4
    Current affiliation:
    1. Department of Chemical Engineering, University of British Columbia, 2216 Main Mall, Vancouver, B.C. V6T 1Z4.
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  • Nicolas Kalogerakis,

    Corresponding author
    1. Department of Chemical & Petroleum Engineering, The University of Calgary, 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4
    • Department of Chemical & Petroleum Engineering, The University of Calgary, 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4
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  • P. Raj Bishnoi

    1. Department of Chemical & Petroleum Engineering, The University of Calgary, 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4
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Abstract

A systematic and computationally efficient approach for the estimation of the interaction parameters in equations of state using binary vapor liquid equilibrium (VLE) data is presented. Initially, the best set of interaction parameters is estimated by implicit least squares. Subsequently, the VLE calculations are performed using these parameters. Based on the quality of the fit it is decided whether these estimates suffice or implicit maximum likelihood estimation should be performed to obtain the statistically best values. Estimation subject to the liquid phase stability constraint is performed when erroneous phase behavior is computed. The approach is illustrated with typical examples.

Abstract

On présente une méthode de calcul par ordinateur systématique efficace pour ľestimation des paramètres ďinteraction dans les équations ďétat utilisant des données ďéquilibre liquide-vapeur binaires (ELV). Dans un premier temps, le meilleur jeu de paramètres ďinteraction est estimé par des moindres carrés implicites. Ces paramètres sont ensuite utilisés pour les calculs ELV. En fonction de la qualité du calage, on décide si ces estimations suffisent ou si on devrait effectuer une estimation des probabilités maximums implicites afin ďobtenir les meilleures valeurs sur le plan statistique. Ľestimation soumise à la contrainte de stabilité en phase liquide est réalisée lors du calcul avec un comportement de phase erroné. Ľapproche est illustrée au moyen ďexemples typiques.

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