Kinetic Modeling using the Single-Event Methodology: Application to the Isomerization of Light Paraffins

Abstract : The construction of kinetic models is an important step in the development of refining processes. Indeed, these models can be used to predict the performances of the process, to optimize the operation of a unit and to optimally design a reactor and the associated process (choice of the reactor configuration, determination of optimal operating conditions, use of recycles, etc.). The current demand for models is particularly focused towards the development of detailed predictive models that are able to account for significant changes in process operation. Hence, they need to allow for the extrapolation to considerably different operating conditions or to very diverse feedstocks.Kinetic modeling based on the single-event theory meets these requirements, since it allows detailed prediction of the composition, and hence the yield structure from the reactors. The single-event theory was initially developed for the radical chemistry occurring during thermal cracking [Clymans et Froment (1984) Comput. Chem. Eng. 8, 2, 137-142; Hillewaert et al. (1988) AIChE J. 34, 1, 17-24; Willems et Froment (1988a) Ind. Eng. Chem. Res. 27, 11, 1959-1966; Willems et Froment (1988b) Ind. Eng. Chem. Res. 27, 11, 1966-1971], later extended to acid catalysis [Baltanas et Froment (1985) Comput. Chem. Eng. 9, 1, 71-81; Baltanas et al. (1989) Ind. Eng. Chem. Res. 28, 899-910; Vynckier et Froment (1991) Modeling of the kinetics of complex processes upon elementary steps, in Kinetic and thermodynamic lumping of multicomponent mixtures, Astarita G., Sandler S.I. (eds), Elsevier Science Publishers BV, Amsterdam, pp. 131-161], and recently adapted to metal catalyzed processes [Lozano-Blanco et al. (2006) Oil Gas Sci. Technol. 61, 4, 489-496; Lozano- Blanco et al. (2008) Ind. Eng. Chem. Res. 47, 16, 5879-5891]. This methodology developed in the “Laboratorium voor Petrochemische Techniek” at Ghent University consists in constructing a reaction network which, although exhaustive, is described by a limited number of independent kinetic parameters. The behavior of complex feedstocks can therefore be predicted based on studies conducted on model molecules. This method is applied at IFP Energies nouvelles to several refining processes. The purpose of this article is to describe this methodology in a detailed manner and to present its application to the isomerization of C5-C6 paraffins.
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K. Surla, D. Guillaume, J.J. Verstraete, P. Galtier. Kinetic Modeling using the Single-Event Methodology: Application to the Isomerization of Light Paraffins. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2011, 66 (3), pp.343-365. ⟨10.2516/ogst/2011119⟩. ⟨hal-01937403⟩

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