Modeling of the Kinetics of Complex Processes Based Upon Elementary Steps

Vynckier, Erik; Froment, Gilbert F.

doi:10.1016/b978-0-444-89032-0.50011-6

Cited by 51 publications

(94 citation statements)

References 10 publications

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“…When the kinetic equations between species are known and sets of species are in thermochemical equilibrium, one can group the species in equilibrium into lumps, and write a new reduced kinetic network between lumps that is exactly equivalent to the original network (Wei and Kuo, 1969;Li and Rabitz, 1989;Vynckier and Froment, 1991;Cochegrue et al, 2011). In this sense, this is strictly an exact lumping technique as defined by Wei and Kuo (1969), since the composition of each lump is known through the equilibrium relations.…”

Section: Simulation Of Large Complex Reaction Network 421 Network mentioning

confidence: 99%

“…With this experimental information, it is possible to reduce the reaction network by means of an a posteriori relumping technique without losing any information , as described by Vynckier and Froment (1991). With this technique, molecules are collected into 'groups of isomers' according to their carbon number and their degree of branching.…”

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

“…This modeling approach has been applied for acid-catalyzed processes such as: -isomerization (Guillaume et al, 2003a,b,c;Surla et al, 2004Surla et al, , 2011, -alkylation (Martinis and Froment, 2006), -olefin oligomerization Shahrouzi et al, 2008;Toch et al, 2015), -methanol-to-olefins Froment, 2001a,b, 2004;Kumar et al, 2013a,b), -catalytic reforming (Sotelo-Boyás and Froment, 2009;Cochegrue et al, 2011), -catalytic cracking Dewachtere et al, 1999;Beirnaert et al, 2001;Moustafa and Froment, 2003;Quintana-Solórzano et al, 2005, 2007a,b, 2010Xue et al, 2014), -hydrocracking (Baltanas and Froment, 1985;Baltanas et al, 1989;Vynckier and Froment, 1991;Svoboda et al, 1995;Schweitzer et al, 1999;Martens and Froment, 1999;Martens et al, 2000Thybaut et al, 2001Thybaut et al, , 2009Thybaut and Marin, 2003;Laxmi Narasimhan et al, 2003a, 2007Chavarría-Hernández et al, 2004Valéry et al, 2007;Kumar and Froment, 2007a,b;Chavarría-Hernández and Ramírez, 2009;Mitsios et al, 2009;Choudhury et al, 2010;Vandegehuchte et al, 2012Vandegehuchte et al, , 201...…”

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

“…The single-event methodology has already been extensively described in the literature (Vynckier and Froment, 1991). At IFPEN, this methodology has been applied to: -paraffin isomerization Surla et al, 2004Surla et al, , 2011, -olefin oligomerization Shahrouzi et al, 2008), -catalytic reforming , -hydrocracking (Schweitzer et al, 1999;Valéry et al, 2007;Mitsios et al, 2009;Guillaume et al, 2011).…”

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

“…Hence, when experimental data shows that the species of a lump are in thermochemical equilibrium, they proposed an a posteriori lumping scheme, also known as a late lumping scheme, which groups species at thermodynamic equilibrium inside a single lump. It is therefore a rigorous network reduction technique that allows the production of a simplified network, which can then be used in reactor simulations (Vynckier and Froment, 1991). Indeed, using such a rigorous network reduction method avoids the problems related to the diversity of feedstocks, unlike a priori relumping of species, also known as early lumping, which is generally a 'blind' lumping approach devised to cope with the lack of component-based analytical data and where empirical kinetics do not account for the composition of the lumps.…”

Section: Simulation Of Large Complex Reaction Network 421 Network mentioning

confidence: 99%

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A Review of Kinetic Modeling Methodologies for Complex Processes

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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: Simulation Of Large Complex Reaction Network 421 Network mentioning

confidence: 99%

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

Section: Classic Single-event Kinetic Modelingmentioning

confidence: 99%

Section: Simulation Of Large Complex Reaction Network 421 Network mentioning

confidence: 99%

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A Review of Kinetic Modeling Methodologies for Complex Processes

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

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show abstract

Simulation of a slurry‐bubble column reactor for Fischer‐Tropsch synthesis using single‐event microkinetics

et al. 2009

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Fischer-Tropsch synthesis including the water-gas shift reaction has been implemented in a one-dimensional, two-bubble class, heterogeneous model with axial effective diffusion to study the performance of a commercial slurry bubble column reactor. Mass balance equations are solved for every species in the reaction network in the large bubbles, small bubbles, and slurry phase, whereas the energy balance is applied to the slurry phase. The catalyst concentration profile is described by a sedimentation-dispersion model. The combination of microkinetics that generate net production rates for the individual reaction products and hydrodynamics allows describing detailed concentration profiles along the reactor axis as a function of operating conditions and design parameters. As example, the effects of catalyst loading, syngas feed flow rate, inlet temperature, or hydrogen to carbon monoxide inlet ratio on the individual hydrocarbons are investigated. To our knowledge, no reactor model in literature is able to describe detailed compositions at the level described by the reactor model developed in this work. V

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Discerning complex reaction networks using automated generators

Vernuccio

Broadbelt

2019

AIChE Journal

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Modeling of the Kinetics of Complex Processes Based Upon Elementary Steps

Cited by 51 publications

References 10 publications

A Review of Kinetic Modeling Methodologies for Complex Processes

A Review of Kinetic Modeling Methodologies for Complex Processes

Simulation of a slurry‐bubble column reactor for Fischer‐Tropsch synthesis using single‐event microkinetics

Discerning complex reaction networks using automated generators

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