Modélisation des structures chimiques des macromolécules sédimentaires : le logiciel XMOL Software

Faulon, Jean-Loup; Drappier, J. M.; Romero, M.; Vandenbroucke, M.; Béhar, F.

doi:10.2516/ogst:1990014

Cited by 6 publications

(3 citation statements)

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“…The representation of the petroleum fractions, and especially of asphaltenes, by means of an average model molecule in 2D − or 3D has been employed by several authors. Such molecules are generated in order to obtain an average structure that represents the various chemical functions of the mixture.…”

Section: Introductionmentioning

confidence: 99%

Molecular Reconstruction of Petroleum Fractions: Application to Vacuum Residues from Different Origins

et al. 2013

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A vacuum residue is a complex hydrocarbon mixture of several thousand different chemical species. Even today, no analytical technique is powerful enough to obtain the molecular detail that is required for the development of a detailed kinetic model. To overcome this drawback, a two-step reconstruction algorithm has been developed to build a representative set of molecules from partial analytical data. The first step, called Stochastic Reconstruction (SR), creates an initial mixture of molecules by a Monte Carlo sampling method. The second step, termed Reconstruction by Entropy Maximization (REM), modifies the molar fractions of the molecules in order to improve the representativeness of the generated mixture. The combined SR-REM algorithm creates a synthetic blend of molecules whose mixture properties are close to the analytical data of the petroleum fraction. The method has been applied to petroleum vacuum residue fractions from four different geographic locations with substantially different compositions. All cases are well represented, clearly illustrating the versatility of the SR-REM method. As an extension to this base algorithm, a novel indirect two-step reconstruction algorithm was developed, in which the SR step is used to build a single reference mixture. The set of molecules thus obtained is subsequently used in the second step to represent various petroleum fractions via the REM method. This allows to simultaneously reduce the computational burden and to represent the vacuum residue fractions with the same set of molecules. To validate this alternative approach, eight vacuum residues from different origins have been reconstructed with this technique. The results in terms of analysis prediction have shown a very good agreement.

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Section: Introductionmentioning

confidence: 99%

Molecular Reconstruction of Petroleum Fractions: Application to Vacuum Residues from Different Origins

et al. 2013

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“…Many authors have chosen to represent petroleum fractions (and especially asphaltenes) by an average model molecule in 2D (Hirsch and Altgelt, 1970;Speight, 1999;Takegami et al, 1980;Suzuki et al, 1982;Ali et al, 1990Ali et al, , 2006Sato, 1997;Artok et al, 1999;Gauthier et al, 2008) or 3D (Faulon et al, 1990). These average model molecules are generally constructed to be consistent with the information on the various chemical functions in the mixture, provided via e.g.…”

Section: Molecular Reconstruction Techniquesmentioning

confidence: 99%

Molecular reconstruction of heavy petroleum residue fractions

Verstraete

Schnongs

Dulot

et al. 2010

Chemical Engineering Science

102

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“…Over time, these methods have been improved by adding additional analytical techniques, such as 13 C NMR (Ali et al, 1990(Ali et al, , 2006Altgelt and Boduszynski, 1994;Cantor, 1978;Dickinson, 1980;Knight, 1967;Petrakis and Allen, 1987;Sato, 1997;Sato et al, 1998;Suzuki et al, 1982;Takegami et al, 1980), Size Exclusion Chromatography (SEC) (Al-Zaid et al, 1998;Gauthier et al, 2008), infrared spectroscopy (Montgomery and Boyd, 1959;Qian et al, 1984), functional groups analysis (Faulon, 1994) or pyrolysis analysis (Artok et al, 1999;Faulon et al, 1990;Kowalewski et al, 1996), which allows for more molecular input for the mixture and reduces the number of assumptions.…”

Section: Approach By Model Moleculementioning

confidence: 99%

A Review of Kinetic Modeling Methodologies for Complex Processes

Oliveira

Hudebine

Denis

et al. 2016

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

125

113

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-In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing) developed at IFP Energies nouvelles (IFPEN) are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i) the feedstock needs to be described in terms of molecules, (ii) large reaction networks need to be automatically generated, and (iii) a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.Résumé -Une revue de méthodes de modélisation cinétique pour des procédés complexesDans cet article, les techniques de modélisation cinétique des processus chimiques complexes sont examinées. Après un bref aperçu historique de la cinétique chimique, un aperçu des bases théoriques de la modélisation cinétique d'étapes élémentaires et de réactions globales est présenté. Les techniques classiques de regroupement (lumping) sont ensuite présentées et analysées. Deux exemples de modèles cinétiques regroupés (pour l'hydrotraitement de gazole atmosphérique et pour l'hydrotraitement de résidus) développés à IFP Energies nouvelles (IFPEN) sont présentés. La plus grande partie de cette revue décrit des stratégies avancées de modélisation cinétique, dans lesquelles le détail moléculaire est retenu : les réactions entre les molécules sont représentées ou même subdivisées en étapes élémentaires. Pour être en mesure de conserver ce niveau moléculaire à la fois dans le modèle cinétique et dans les simulations de réacteurs, plusieurs obstacles doivent d'abord être éliminés : (i) la charge doit être décrite en termes de molécules, (ii) les grands réseaux réactionnels doivent être générés automatiquement et (iii) un grand nombre d'équations de vitesse avec leurs paramètres de vitesse doit être dérivé. Pour ces trois obstacles, des techniques de reconstruction moléculaire, des programmes de génération de réseaux déterministes ou stochastiques, et des modèles microcinétiques basés sur des événements constitutifs (single events) et/ou des

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Modélisation des structures chimiques des macromolécules sédimentaires : le logiciel XMOL Software

Cited by 6 publications

References 0 publications

Molecular Reconstruction of Petroleum Fractions: Application to Vacuum Residues from Different Origins

Molecular Reconstruction of Petroleum Fractions: Application to Vacuum Residues from Different Origins

Molecular reconstruction of heavy petroleum residue fractions

A Review of Kinetic Modeling Methodologies for Complex Processes

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