Molecular reconstruction of heavy petroleum residue fractions

Verstraete, J.; Schnongs, Ph.; Dulot, Hugues; Hudebine, Damien

doi:10.1016/j.ces.2009.08.033

Cited by 102 publications

(88 citation statements)

References 30 publications

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“…The SR-REM method was developed for and validated on LCO gas oils de Oliveira et al, 2012;López Abelairas et al, 2016) and was later extended to vacuum gas oils (Charon- Revellin et al, 2011;Verstraete et al, 2004) and VR (de Oliveira et al, 2014(de Oliveira et al, , 2013aVerstraete et al, 2010). Flow diagram of the SR method with the optimization loop.…”

Section: Examples Of Molecular Reconstruction Methodsmentioning

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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Section: Examples Of Molecular Reconstruction Methodsmentioning

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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“…During previous works, the SR-REM algorithm was applied to various petroleum vacuum residues [23,24]. In the present work, the reconstruction of an Athabasca Vacuum Residue (VR) will be illustrated.…”

Section: Molecular Representation Of Vacuum Residuesmentioning

confidence: 99%

“…For more details concerning to the SR-REM algorithm, the reader is referred to Verstraete et al [23] and de Oliveira et al [24].…”

Section: Brief Description Of the Sr-rem Algorithmmentioning

confidence: 99%

See 1 more Smart Citation

Development of a General Modelling Methodology for Vacuum Residue Hydroconversion

Oliveira

Verstraete

KoIb

2013

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

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Re´sume´-De´veloppement d'une me´thodologie ge´ne´rale de mode´lisation pour l'hydroconversion de re´sidu sous vide -Ce travail porte sur le de´veloppement d'une me´thodologie de mode´lisation cine´tique de proce´de´s de raffinage, et plus particulie`rement de proce´de´s pour la conversion de re´sidus sous vide. L'approche propose´e permet de surmonter le manque de de´tail mole´culaire des fractions pe´trolie`res et de simuler la transformation des mole´cules de la charge en mole´cules de l'effluent au moyen d'une proce´dure en deux e´tapes. Dans la premie`re e´tape, un me´lange synthe´tique de mole´cules repre´sentant la charge du proce´de´est ge´ne´re´par une me´thode de reconstruction mole´culaire appele´e SR-REM. Dans la seconde e´tape, une me´thode de Monte-Carlo cine´tique est utilise´e pour simuler les re´actions de conversion sur ce me´lange de mole´cules. La reconstruction mole´culaire a e´te´applique´e a`plusieurs re´sidus pe´troliers et est illustre´e pour un re´sidu sous vide Athabasca (Canada). La me´thode de Monte-Carlo cine´tique est ensuite de´crite en de´tail. Afin de valider cette approche stochastique, un mode`le de´terministe regroupe´pour la conversion de re´sidu sous vide a e´te´simule´en utilisant l'algorithme de simulation stochastique de Gillespie. Malgre´le fait que les deux approches sont fonde´es sur des hypothe`ses tre`s diffe´rentes, l'algorithme de simulation stochastique simule les re´actions de conversion avec la meˆme pre´cision que l'approche de´terministe. En utilisant des voies re´actionnelles au niveau mole´culaire, l'approche de simulation stochastique fournit ainsi des informations de´taille´es sur la composition de l'effluent et est brie`vement illustre´e pour l'hydrocraquage du re´sidu sous vide d'Athabasca.Abstract -Development of a General Modelling Methodology for Vacuum Residue Hydroconversion -This work concerns the development of a methodology for kinetic modelling of refining processes, and more specifically for vacuum residue conversion. The proposed approach allows to overcome the lack of molecular detail of the petroleum fractions and to simulate the transformation of the feedstock molecules into effluent molecules by means of a two-step procedure. In the first step, a synthetic mixture of molecules representing the feedstock for the process is generated via a molecular reconstruction method, termed SR-REM molecular reconstruction. In the second step, a kinetic Monte-Carlo method (kMC) is used to simulate the conversion reactions on this mixture of molecules. The molecular reconstruction was applied to several petroleum residues and is illustrated for an Athabasca (Canada) vacuum residue. The kinetic Monte-Carlo method is then described in detail. In order to validate this stochastic approach, a lumped deterministic model for vacuum residue conversion was simulated using Gillespie's Stochastic Simulation Algorithm. Despite the fact that both approaches are based on very different hypotheses, the stochastic simulation algorithm simulates

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“…To overcome such constraints, quite complex residue description models based on molecular reconstruction have been developed and can be found in the literature [16][17][18]. However, these models are so complex that, due to their computing time, they are almost never integrated in a complete kinetic model of residue hydrocracking and are of very difficult practical application.…”

Section: Introductionmentioning

confidence: 99%

Hydrodesulfurization and hydrodemetallization of different origin vacuum residues: New modeling approach

Ferreira¹,

Tayakout‐Fayolle²,

Guibard³

et al. 2014

Fuel

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In order to be able to upgrade the heaviest part of the crude oil one needs to remove several impurities, such as sulfur or metals. Residue hydrotreatment in fixed beds, under high hydrogen pressure can achieve high removal performances, with an industrial catalysts optimized staging. Despite the recent improvements, petroleum residues remain very difficult to describe and characterize in detail. Several kinetic models have been developed, but mostly they are feed dependant and their predictions are not satisfying for residues of different origins. Based on a recent study comparing residue properties and the differentiating physical-chemical properties responsible for reactivity [1], the present work develops a 2 hydrotreatment kinetic model coupled with mass transfer in the catalyst which attempts to simulate the different residue performances. After estimation of kinetic parameters for a given residue, the model was validated for three other residues. This new model is able to take into account differences in residue characteristics and gives fairly good simulations of residues performances.

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Molecular reconstruction of heavy petroleum residue fractions

Cited by 102 publications

References 30 publications

A Review of Kinetic Modeling Methodologies for Complex Processes

A Review of Kinetic Modeling Methodologies for Complex Processes

Development of a General Modelling Methodology for Vacuum Residue Hydroconversion

Hydrodesulfurization and hydrodemetallization of different origin vacuum residues: New modeling approach

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