ChemInform Abstract: MECHANISTIC AND MATHEMATICAL MODELING OF THE THERMAL DECOMPOSITION OF CYCLOHEXANE

Aribike, D.S.; Susu, Alfred A.; Ogunye, A. F.

doi:10.1002/chin.198216120

Cited by 1 publication

(5 citation statements)

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“…The experimental method and data used by the present authors to validate the proposed mechanisms for the thermal decomposition of n-Heptane and Cyclohexane in the high conversion regime have been presented elsewhere [7][8][9][10]. It is essentially a pulse kinetic set-up and it was adapted from the continuous-flow system used previously for the pyrolysis of cyclohexane [4,5,64]. Specifically, it comprised an annular tubular reactor made from 304 stainless steel, an electric furnace (Stanton Redcroft, UK), and three gas chromatographs, each with an integrating facility.…”

Section: Methodsmentioning

confidence: 99%

“…According Rice-Kossiakoff free radical theory cyclohexane undergoes initiation reactions to form bi-radicals, which undergo very fast isomerization reactions followed by the decomposition of the bi-radical isomers via the cleavage of the C-C bond β position relative to the Fig. 1 Radical mechanism for cyclohexane pyrolysis [4,5] unsaturated valence bond. A detailed description of the elementary reactions proposed to explain cyclohexane pyrolysis (Fig.…”

Section: Cyclohexane Pyrolysismentioning

confidence: 99%

“…A detailed description of the elementary reactions proposed to explain cyclohexane pyrolysis (Fig. 1) is presented elsewhere [4,5,69].…”

Section: Cyclohexane Pyrolysismentioning

confidence: 99%

“…The products of the hydrocarbon pyrolysis reactions include ethylene, propylene and 1,3-butadiene. Most literature studies on hydrocarbons pyrolysis up to early 1980s were devoted to light paraffinic hydrocarbons because they result in high ethylene and propylene yields [2][3][4][5]. Secondly, majority of the work was done at sub atmospheric pressures, low temperatures and low conversions; the latter conditions are far removed from industrial practice at high conversion levels where secondary reactions are very significant.…”

Section: Introductionmentioning

confidence: 99%

“…Mechanistic models have been used mainly in the pyrolysis of hydrocarbons at low conversions [29][30][31]. There were few applications at high conversions before and in the early 1980s [5,32,33].…”

Section: Introductionmentioning

confidence: 99%

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A review of mechanistic and mathematical modeling of n-heptane and cyclohexane pyrolysis

Aribike

Susu

2018

Appl Petrochem Res

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An extensive literature review of the mechanistic modeling of n-heptane and cyclohexane pyrolysis was carried out. It was shown that Rice-Kossiakoff free radical theory does not adequately account for product distributions of n-heptane pyrolysis in the high conversion regime. Secondary reactions of alpha higher olefins and di-olefins accounted for the major products (ethene, propene and 1-butene) of n-heptane pyrolysis. Predicted product distributions (CH 4 , C 2 H 4 , C 3 H 6 , 1-C 4 H 8 and 1,3-C 4 H 6) of n-heptane pyrolysis showed very good agreement with experimental data. The product distributions of cyclohexane pyrolysis in the high conversion regime were rationalized and adequately accounted for using decomposition reactions of cyclohexyl bi-radicals followed by secondary reactions of major primary products such as C 3 H 6 and 1,3-C 4 H 6. The latter expanded mechanism can be used to model cyclohexane pyrolysis in the high conversion regime. Rate parameters (pre-exponential factors and activation energy) for each of the elementary reactions of n-heptane mechanistic model were either obtained from the literature or estimated using thermochemical parameters. The use of steady state approximation in mathematical modeling of n-heptane pyrolysis led to erroneous results.

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