Thermal Reactions of Cycloparaffins, and Cyclo-ole-fines

Egloff, Gustav; Bollman, Harry T.; Levinson, Badona L.

doi:10.1021/j150330a005

Cited by 3 publications

(2 citation statements)

References 23 publications

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“…Thermal decomposition of cyclohexane has been studied for more than 100 years, and many publications exist on this topic. − Only some selected studies will be briefly reviewed in the following paragraphs. The single pulse shock tube experiment between 1000 and 1200 K reported by Tsang in 1978 was the first study to provide important mechanistic insight as it showed that cyclohexane is directly converted to 1-hexene.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis

et al. 2018

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The pyrolysis of undiluted cyclohexane has been studied in a continuous flow tubular reactor at temperatures from 913 to 1073 K and inlet feed flow rates in the range 288–304 g·h–1 at 0.17 MPa reactor pressure with average reactor residence time of 0.5 s calculated based on the pressure in the reactor, the temperature profile along the reactor, and the molar flow rate along the reactor estimated by the logarithmic average of the inlet and outlet molar flows. The reactions lead to conversions between 2% and 95%. Forty-nine products were identified and quantified using two-dimensional gas chromatography equipped with thermal conductivity and flame ionization detectors. The products with molecular weights between those of hydrogen and naphthalene constitute more than 99 mass % of the total products. A kinetic mechanism composed exclusively of elementary step reactions with high pressure limit rate coefficients has been generated with the automatic network generation tool “Genesys”. The kinetic parameters for the reactions originate either directly from high level ab initio calculations or from reported group additive values which were derived from ab initio calculations. The Genesys model performs well when compared to five models available in the literature, and its predictions agree well with the experimental data for 15 products without any adjustments of the kinetic parameters. Reaction path analysis shows that cyclohexane consumption is initiated by the unimolecular isomerization to 1-hexene but is overall dominated by hydrogen abstraction reactions by hydrogen atoms and methyl radicals. Dominant pathways to major products predicted with the new model are discussed and compared to other well performing models in the literature.

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Section: Introductionmentioning

confidence: 99%

Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis

et al. 2018

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“…In this review an attempt has been made to include all data which seem to be pertinent to the kinetic analysis of the simple thermal and photochemical reactions of the lower paraffins, olefins, and acetylenic hydrocarbons. No attempt has been made to include references to purely pyrolytic investigations, or to catalytic processes, since a number of comprehensive reviews of this kind already exist (35,36,41,42,43,45,46,48,57,77, 181, and especially 40). In spite of their importance, the oxidation and halogenation reactions of the hydrocarbons have not been included, since these do not seem to have advanced as yet to the stage where we can disentangle the processes into their component parts with any degree of certainty.…”

Section: Introductionmentioning

confidence: 99%