Modeling Studies of the Homogeneous Formation of Aromatic Compounds in the Thermal Decomposition of n‐Hexane

Ebert, Klaus; Ederer, H. J.; Stabel, U.

doi:10.1002/bbpc.19830871115

Cited by 8 publications

(11 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The temperature profile between the reaction zones is almost uniform. The existence of two separated flames predicted herein numerically is in agreement with experimental observations [7,16] and theoretical predictions [7]. has been selected because for values of < close to one the conserved scalar attains a nearly uniform distribution throughout the flame and, as a consequence, the flamelet structure no longer can be represented by Eq.…”

Section: Shown Insupporting

confidence: 82%

Modelling of Turbulent Methane‐Air Diffusion Flames: The Laminar‐Flamelet Model

Rogg

Behrendt

Warnatz

1986

Ber Bunsenges Phys Chem

View full text Add to dashboard Cite

An extended laminar diffusion flamelet model of turbulent non-premixed combustion is applied to an open methane-air jet diffusion flame. The structure of the laminar flamelets is determined numerically in the counterflow geometry using a detailed mechanism for the methane-air system consisting of more than 250 elementary reactions of 39 chemical species. The results of the laminar-flamelet calculations are incorporated into a detailed computation of the turbulent flow field using a k -E turbulence model. Results from both the laminar and the turbulent flame predictions are compared to experimental data available from the literature.

show abstract

Section: Shown Insupporting

confidence: 82%

Modelling of Turbulent Methane‐Air Diffusion Flames: The Laminar‐Flamelet Model

Rogg

Behrendt

Warnatz

1986

Ber Bunsenges Phys Chem

View full text Add to dashboard Cite

show abstract

“…In order to discuss principal ways for the homogeneous aromatisation a simple model based on elementary reactions was assumed [16]. Reasonable kinetic parameters were assigned to the respective elementary reactions and were added to the general reaction model which is listed in detail elsewhere [18].…”

Section: Methodsmentioning

confidence: 99%

“…The additional elementary reactions include the addition of vinyl-and allyl radicals to butadiene, the cyclization of unsaturated radicals (intramolecular addition), the H-abstraction reaction of cyclic free radicals and metathesis reactions, Experimental results of the formation of benzene and toluene together with the model calculations have been reported [16]. The simulations of the dynamics of the benzene and toluene formation were in accordance with the The experimental set up consists of a conventional static quartz reactor and a gas mixing system for the reproducible adjustment of reaction mixtures.…”

Section: Methodsmentioning

confidence: 99%

“…This model, consisting of more than 600 elementary reactions, is able to describe quantitatively the kinetics of the main reaction products under various reaction conditions [16-181. *) Part I, see Ref. [16].…”

Section: The Modelmentioning

confidence: 99%

“…n-Hexane was used as a model substance for the decomposition of linear hydrocarbons. By adding alkenes the influence of reaction products on the overall reaction was studied [16,17]. The experiments were carried out in a static [14-161 and a flow reactor [lS].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The Modelling of Gasphase Aromatisation in the Pyrolysis of Hydrocarbons (Part II)

Stabel

Ederer

Ebert

1986

Ber Bunsenges Phys Chem

Self Cite

View full text Add to dashboard Cite

The kinetics of the thermal decomposition of n‐hexane and some hydrocarbon mixtures was studied experimentally in respect to the homogeneous formation of aromatics. Some 60 reaction products were identified, among them a number of precursor substances. An attempt has been made to extend our previous reaction model for the mathematical simulation of n‐hexane gas phase pyrolysis by addition of detailed pathways for the formation of benzene and toluene.

show abstract

Thermal decomposition of 2, 3‐dimethyl butane: Experiments and mechanistic modelling

Stabel¹,

Hönig²,

Nowak³

et al. 1990

Chem Eng & Technol

View full text Add to dashboard Cite

Pyrolysis of 2,3-dimethyl butane (DMB) was carried out in a quartz flow reactor in the temperature range from 740 to 1032 K at normal pressure. The input concentration of DMB was 3.3 x mol/l using argon as diluent. Reaction time ranged between 3.1 and 3.9 s. The following products were analyzed by two-column gas chromatography: hydrogen, methane, ethene, propane, propene, butenes, butadiene, 2-methyl-2-butene, isoprene, benzene and toluene. Compared to thermal decomposition of n-hexane under similar experimental conditions, the main difference concerned the formation of ethylene, ethane and branched alkanes. A reaction model, based on elementary reactions, was developed to predict the experimental results and to verify our data basis of elementary reactions under different conditions. The model gives a quantitative description of the complex chemistry of the process. In addition, an algorithm is presented for model reduction. IntroductionThermal cracking of light naphtha feedstock is the most important process for producing olefins and diolefins. Production processes and equipment are designed on a purely empirical basis, mainly because a more profound knowledge of what happens on the molecular level is lacking. In this field, mechanistic modelling could help to predict, at least approximately, the reaction rates and product distribution of the complex chemical reaction system including its dynamics [32].In previous work [Z, 111, models were developed for the thermal degradation of n-hexane as an example of linear hydrocarbons. Up to 600 elementary reactions (ER) were needed to describe reaction rates and the formation of products up to high conversions. Moreover, with this model, the experimental results of pyrolysis of alkenes and n-hexane mixtures could be predicted. The experiments were carried out to investigate inhibition and acceleration effects on the overall reaction. This contribution presents an investigation on the pyrolysis of branched hydrocarbons. As a model substance, 2,3-dimethyl butane was used to investigate the influence of branched chain structures on decomposition. It was expected that, compared to nhexane, the decay mechanism of DMB would be less complex. Another aim was to test parts of our data basis of elementary reactions under conditions where C,-hydrocarbons are less important.It is generally accepted that thermal decomposition of hydrocarbons follows a radical reaction mechanism according to the Rice-Herzfeld scheme. The work of Niclause and Martin shows clearly that molecular reaction steps are of no importance whatsoever in thermal cracking [S, 61. Today, ESR and MS offer analytical tools to identify radical intermediates resulting from homolytic dissociation of C-C and C-H bonds. Capillary gas chromatography has reached a standard of development such that stable intermediate products can be quantitatively evaluated even in very small quantities 1261. Therefore, more and more precise experimental data become available which can be used for the development and verification of reacti...

show abstract

Modeling Studies of the Homogeneous Formation of Aromatic Compounds in the Thermal Decomposition of n‐Hexane

Cited by 8 publications

References 6 publications

Modelling of Turbulent Methane‐Air Diffusion Flames: The Laminar‐Flamelet Model

Modelling of Turbulent Methane‐Air Diffusion Flames: The Laminar‐Flamelet Model

The Modelling of Gasphase Aromatisation in the Pyrolysis of Hydrocarbons (Part II)

Thermal decomposition of 2, 3‐dimethyl butane: Experiments and mechanistic modelling

Contact Info

Product

Resources

About