Thermal reactions of decalin. I. A comparative study of conventional and laser-driven pyrolysis

Ondruschka, Bernd; Zimmermann, G.; Remmler, M.; Sedláčková, Marta; Pola, Josef

doi:10.1016/0165-2370(90)85002-5

Cited by 16 publications

(8 citation statements)

References 28 publications

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“…Selectivities are defined as the formed moles of decomposition products per mole of decalin consumed. The kinetic predictions for the decomposition product distribution are in close and satisfactory agreement with the experimental measurements of Ondruschka et al 23 It is also important to observe that benzene is not a primary product. Rather, its relevant formation is the result of successive reactions.…”

Section: Kinetic Modelingsupporting

confidence: 83%

“…To verify the predicted decalin decomposition product distribution, the pyrolysis experiments of Ondruschka et al 23 have been simulated. At 1020 K, parts a and b of Figure 2 show the predicted selectivities of H 2 and C 1 -C 4 gases and heavier components as a function of the contact time.…”

Section: Kinetic Modelingmentioning

confidence: 99%

“…[18][19][20][21][22][23][24][25][26][27] Decalin pyrolysis studies have been carried out at a range of pressures from below atmospheric to supercritical in flow reactors, 14,19,20,22,23,25 very low-pressure pyrolysis reactors, 24 static reactors, 18,25 and steam cracking flow reactors 21 and using laser-induced decomposition. 23 These studies have identified the major products of decalin pyrolysis for different conditions. The lower pressure pyrolysis studies of Ondruschka et al 23 (770-1020 K), Hillebrand et al 20 (973-1123 K), and Billaud et al 21 (1083 K) found the products of decalin pyrolysis to include methane, C 2 -C 4 alkenes (ethylene, propene, and butadiene), benzene, toluene, xylenes, styrene, 3-methylenecyclohexene, and other aromatics.…”

Section: Introductionmentioning

confidence: 99%

“…23 These studies have identified the major products of decalin pyrolysis for different conditions. The lower pressure pyrolysis studies of Ondruschka et al 23 (770-1020 K), Hillebrand et al 20 (973-1123 K), and Billaud et al 21 (1083 K) found the products of decalin pyrolysis to include methane, C 2 -C 4 alkenes (ethylene, propene, and butadiene), benzene, toluene, xylenes, styrene, 3-methylenecyclohexene, and other aromatics. Stewart et al 14 at supercritical pressures (40.9 atm) indentified C 2 -C 4 alkenes, benzene, and toluene as products at higher temperatures (∼810 K), similar to the findings of the lower pressure studies, but observed different products at lower temperatures (∼730 K), including light alkanes, methylhexahydroindane, indene, indane, and methylenecyclohexane.…”

Section: Introductionmentioning

confidence: 99%

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Experimental and Kinetic Modeling Study of the Pyrolysis and Oxidation of Decalin

et al. 2009

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Decalin is a model compound for bicyclic naphthenes found in jet fuels and coal-, oil-shale-, tar-sandderived fuels, and it is also a potential endothermic fuel for hypersonic flight. Additionally, decalin is a reference component in surrogate mixtures of jet fuels. New shock tube ignition delay time measurements have been performed for decalin/air mixtures at elevated-pressure conditions relevant to practical combustion engines for varying pressure (9-15 and 35-48 atm), equivalence ratio (Φ ) 0.5 and 1.0), and temperature (990-1300 K). An automatic kinetic generator, the MAMA code, has been applied to develop a semi-detailed submechanism for decalin decomposition at high-temperature conditions. Kinetic simulations are compared to the measured ignition times with adequate agreement. Sensitivity analysis indicates limited importance of decalin unimolecular decomposition and hydrogen abstraction from decalin and moderate importance of the decomposition of C 10 H 17 radicals in predicting ignition times. The new decalin submechanism further advances the kinetic understanding of pyrolysis and oxidation of heavy hydrocarbons found in practical fuels.

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Section: Kinetic Modelingsupporting

confidence: 83%

Section: Kinetic Modelingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Experimental and Kinetic Modeling Study of the Pyrolysis and Oxidation of Decalin

et al. 2009

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“…Experimental results previously reported on decalin pyrolysis at high temperature [34][35][36] have shown that the most probable initiation steps of thermal cracking are the carbon-carbon (C 9 -C 10 ) bond cleavage (Figure 2a) and hydrogen abstraction (from C 1 , C 2 , C 9 ) reactions (Figure 2b). In addition, experimental data on thermal decomposition of decalin carried out under near critical and supercritical conditions indicated the interconversion between cis-and trans-decalin and identified toluene, 1-butylcyclohexene, and 1-methylcyclohexene as products.…”

Section: Resultsmentioning

confidence: 92%

Thermal Decomposition of Decalin: An Ab Initio Study

Chae

Violi

2007

J. Org. Chem.

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Density functional theory calculations (B3LYP and BH&HLYP functionals) of the potential energy surface have been performed to investigate the mechanisms of decalin breakdown, and the Rice-Ramsperger-Kassel-Marcus and transition state theory methods have been used to compute the high-pressure limit thermal rate constants for the new reaction pathways. The new pathways connect decalin to five primary monoaromatic species: benzene, toluene, styrene, ethylbenzene, and xylene. The reactions used for the new routes are carbon-carbon bond cleavage reaction, dissociation reaction, and hydrogen abstraction and addition reactions. A kinetic analysis was performed for pyrolytic conditions, and benzene, toluene, and xylene were identified as major products.

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Zur thermischen Cyclisierung und Aromatisierung von Hex‐1‐en‐5‐in

Remmler¹,

Ondruschka²,

Vorwerk³

et al. 1990

J. Prakt. Chem.

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On the Thermal Isomerization and Aromatization of Hex‐1‐ene‐5‐yne The gas phase conversion of hex‐1‐ene‐5‐yne induced by conventional hot‐wall pyrolysis, very low pressure pyrolysis (VLPP‐MS technique) and continuous‐wave CO2 laser‐photosensitized (SF6) pyrolysis was studied at 350–1100°C. The pyrolysis experiments were performed in quartz reactors and the reaction products analyzed by capillary gas chromatography, mass and n.m.r. spectroscopy. The pattern of conversion suggested for all the processes involved a sequence of isomerizations (→hexa‐1,2,5‐triene→methylcyclopentenes), aromatization (into benzene via pentafulvene) and CC bond rupture (into propargyl and allyl radicals). The formation of benzene is explained by reaction network with methylenecyclopentenes and methylcyclopentadienes as key intermediates.

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Thermal reactions of decalin. I. A comparative study of conventional and laser-driven pyrolysis

Cited by 16 publications

References 28 publications

Experimental and Kinetic Modeling Study of the Pyrolysis and Oxidation of Decalin

Experimental and Kinetic Modeling Study of the Pyrolysis and Oxidation of Decalin

Thermal Decomposition of Decalin: An Ab Initio Study

Zur thermischen Cyclisierung und Aromatisierung von Hex‐1‐en‐5‐in

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