Automatic reaction network generation using RMG for steam cracking of n‐hexane

Geem, Kevin Van; Reyniers, Marie‐Françoise; Marin, Guy; Song, Jing; Green, William; Matheu, David M.

doi:10.1002/aic.10655

Cited by 127 publications

(105 citation statements)

References 65 publications

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“…These coefficients are weakly temperature dependent as they are function of the reaction rate coefficients of the elementary reaction steps in the considered reaction scheme. The assumptions made for constructing the reaction network have been verified using a new rate based network generator called RMG (Van Geem et al, 2006). Under typical steam cracking conditions (T: 600-850°C, p t : 0.15-0.25 MPa) the μ radical hypothesis is indeed valid.…”

Section: Structure Of the Single Event Reaction Networkmentioning

confidence: 99%

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Challenges of Modeling Steam Cracking of Heavy Feedstocks

Reyniers

Marin

2008

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Les défis de la modélisation du vapocraquage des hydrocarbures lourdsActuellement les modèles cinétiques du vapocraquage des hydrocarbures, par événements constitutifs, permettent de simuler la conversion de fractions lourdes. Le principal défi pour modéliser le craquage de ces matières lourdes est leur reconstruction moléculaire. Celle-ci dépend du niveau de précision molécu-laire requis du réseau réactionnel et de la caractérisation/méthode de reconstruction de la charge, comme cela est illustré pour les condensats du gaz naturel par exemple. La comparaison entre les prédictions et les résultats obtenus dans une unité pilote montre comment les incertitudes au niveau de la reconstruction de la charge se propagent au niveau des résultats de la simulation. La combinaison du modèle cinétique par événements constitutifs et de la méthode de reconstruction basée sur la maximisation de l'entropie de Shannon, permet d'obtenir des résultats précis si la densité, la repartition en poids ou en volume des fractions PIONA, et les points d'ébullition initiaux, à 50 % et finals sont connus. Moins il y a d'indices spéci-fiés, moins il y a de correspondance entre les résultats simulés et ceux obtenus par expérimentation. La méthodologie développée peut être très simplement élargie à d'autres coupes pétrolières. Abstract -Challenges of Modeling Steam Cracking of Heavy Feedstocks -Today single event microkinetic (SEMK) models for steam cracking of hydrocarbons allow simulating the conversion of heavy fractions. The key challenge to model the cracking behavior of these heavy feedstocks is related to feedstock reconstruction. The latter depends on the required level of molecular detail of the reaction network and of the feedstock characterization/ reconstruction model. This is illustrated for gas condensate feedstocks. Comparison of yield predictions with yields obtained in a pilot

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Section: Structure Of the Single Event Reaction Networkmentioning

confidence: 99%

“…the RiaziDaubert method (Riazi, 2005), undeniable introduces some inaccuracies. As shown by Van Geem et al (2006), this problem cannot be overcome by imposing uncertainties on the boiling points as these imposed uncertainties introduce at the same the possibility to make the mole fraction distribution more uniform.…”

Section: Feedstock Reconstructionmentioning

confidence: 99%

Challenges of Modeling Steam Cracking of Heavy Feedstocks

Reyniers

Marin

2008

Oil & Gas Science and Technology - Rev. IFP

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“…18 The existence of simple yet predictive "arrow pushing" heuristics for polar organic reactions strongly indicates that a useful heuristic scheme may be developed from these rules. Rule-based systems have been successfully used for development and optimization of organic syntheses since the pioneering work of Corey and Wipke over 40 years ago 11,[19][20][21][22][23][24][25] and have been recently developed into a broad-spectrum synthetic tool by Grzybowski and coworkers. 26,27 Guided by the above expectation, we propose a computational framework of heuristics-aided quantum chemistry (HAQC) suitable for exploring complex and large-scale reaction mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

Rappoport

Galvin

Zubarev

et al. 2014

J. Chem. Theory Comput.

124

155

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While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here we present heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction of prebiotic evolution reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

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“…There are numerous papers aimed at modelling of steam-cracking, usually focused to the description of pure substances behaviour [1][2][3] or the behaviour of simple mixtures. There are also other groups of researches [4][5][6], mostly focused to experimental investigation of cracking kinetics in lab-scale intended to create mechanistic model.…”

Section: Scope and Introductionmentioning

confidence: 99%

Semi-mechanistic Model Applied to the Search for Economically Optimal Conditions and Blending of Gasoline Feedstock for Steam-cracking Process

Karaba

Zámostný

Herink

et al. 2016

MATEC Web of Conferences

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Abstract. Steam-cracking is energetically intensive large-scaled process which transforms a wide range of hydrocarbons feedstock to petrochemical products. The dependence of products yields on feedstock composition and reaction conditions has been successfully described by mathematical models which are very useful tools for the optimization of cracker operation. Remaining problem is to formulate objective function for such an optimization. Quantitative criterion based on the process economy is proposed in this paper. Previously developed and verified industrial steam-cracking semi-mechanistic model is utilized as supporting tool for economic evaluation of selected gasoline feedstock. Economic criterion is established as the difference between value of products obtained by cracking of studied feedstock under given conditions and the value of products obtained by cracking of reference feedstock under reference conditions. As an example of method utilization, optimal reaction conditions were searched for each of selected feedstock. Potential benefit of individual cracking and cracking of grouped feedstocks in the contrast to cracking under the middle of optimums is evaluated and also compared to cracking under usual conditions.

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Automatic reaction network generation using RMG for steam cracking of n‐hexane

Cited by 127 publications

References 65 publications

Challenges of Modeling Steam Cracking of Heavy Feedstocks

Challenges of Modeling Steam Cracking of Heavy Feedstocks

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

Semi-mechanistic Model Applied to the Search for Economically Optimal Conditions and Blending of Gasoline Feedstock for Steam-cracking Process

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