Reconstruction of Petroleum Feedstocks by Entropy Maximization. Application to FCC Gasolines

Abstract : In the petroleum industry, the oil fractions are usually complex mixtures containing several hundreds up to several millions of different chemical species. For this reason, even the most powerful analytical tools do not allow to separate and to identify all the species that are present. Hence, petroleum fractions are currently characterized either by using average macroscopic descriptors (density, elemental analyses, Nuclear Magnetic Resonance, etc.) or by using separative techniques (distillation, gas or liquid chromatography, mass spectrometry, etc.), which quantify only a limited number of families of molecules however. Reconstruction methods for the petroleum cuts are numerical tools, which allow to evolve towards a molecular detail and which are all based on the following principle: defining simplified but consistent mixtures of chemical compounds from partial analytical data and from expert knowledge of the process under study. Thus, the reconstruction method by entropy maximization, which is proposed in this article, is a recent and powerful technique which allows to determine the molar fractions of a predefined set of chemical compounds by maximizing an entropic criterion and by satisfying the analytical constraints given by the modeler. This approach allows to reduce the number of degrees of freedom from several thousands (corresponding to the molar fractions of the compounds) to several tens (corresponding to the Lagrange parameters associated with the analytical constraints) and to greatly decrease the CPU time required to perform the calculations. This approach has been successfully applied to reconstruct FCC gasolines by precisely predicting the molecular composition of this type of feedstocks from a distillation and an overall PIONA analysis (Paraffins, Isoparaffins, Olefins, Naphthenes and Aromatics). The extension to other naphthas (Straight Run naphthas, Coker naphthas, hydrotreated naphthas, etc.) is straightforward.
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D. Hudebine, J.J. Verstraete. Reconstruction of Petroleum Feedstocks by Entropy Maximization. Application to FCC Gasolines. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2011, 66 (3), pp.437-460. ⟨10.2516/ogst/2011110⟩. ⟨hal-01937398⟩

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