Thermal decomposition of propargyl bromide and the subsequent formation of benzene

Kern, R. D.; Chen, H.; Kiefer, J. H.; Mudipalli, P.S.

doi:10.1016/0010-2180(94)00088-a

Cited by 44 publications

(28 citation statements)

References 21 publications

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“…The rate constant expression which can account for the later time H atom profile was k79 = 6.0 X 1013 exp(-10 kcal/RT) cm3 mol-' S K I . Kern et al [28] also introduced this reaction in their study on the thermal decomposition of propargyl bromide and proposed k7y = 1.9 X 10l2 cm3 mol-' s -' . Although the expressions are somewhat different, absolute values are mutually very close between I200 and 1700 K. As long as we used 71.7 kcal/mol for AHf:298(C2H3), the contribution of reaction 3 to the overall reaction was small.…”

Section: Discussionmentioning

confidence: 99%

Shock tube and modeling study of 1,3-butadiene pyrolysis

Hidaka

Higashihara

Ninomiya

et al. 1996

Int. J. Chem. Kinet.

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Section: Discussionmentioning

confidence: 99%

Shock tube and modeling study of 1,3-butadiene pyrolysis

Hidaka

Higashihara

Ninomiya

et al. 1996

Int. J. Chem. Kinet.

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“…36,37 The formation of propargyl is believed to be a significant step in the formation of simple aromatic hydrocarbons and thus polycyclic aromatic hydrocarbons and soot. [36][37][38][39][40][41][42][43] The major route to propargyl proposed by Miller and Melius 36 involves the insertion of singlet methylene into acetylene to form C 3 H 4 , which isomerizes before decomposing to propargyl. The rate constant for the reaction of singlet methylene with acetylene to form C 3 H 4 and eventually propargyl has been measured experimentally by several different methods over the past 20 years.…”

Section: Dvϸbv ͑1͒mentioning

confidence: 99%

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Frankcombe

Smith

2003

The Journal of Chemical Physics

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Articles you may be interested inIn this paper we propose a novel fast and linearly scalable method for solving master equations arising in the context of gas-phase reactive systems, based on an existent stiff ordinary differential equation integrator. The required solution of a linear system involving the Jacobian matrix is achieved using the GMRES iteration preconditioned using the diffusion approximation to the master equation. In this way we avoid the cubic scaling of traditional master equation solution methods and maintain the low temperature robustness of numerical integration. The method is tested using a master equation modelling the formation of propargyl from the reaction of singlet methylene with acetylene, proceeding through long lived isomerizing intermediates.

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“…Thermodynamic properties and geometric structures of C 3 H 2 isomers are subjects of an ongoing controversy 41, 74–90. On almost all levels of theory an extremely large singlet–triplet split in these compounds causes singlet cyclopropenylidene and singlet vinylidenecarbene to have significantly lower energies than their triplet counterparts, while triplet propargylene has lower energy than its singlet.…”

Section: Trial Mechanismmentioning

confidence: 99%

Experimental and modeling study of shock‐tube oxidation of acetylene

Eiteneer

Frenklach

2003

Int J of Chemical Kinetics

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Nine mixtures of acetylene and oxygen diluted in argon were studied behind reflected shock waves at temperatures of 1150-2132 K and pressures of 0.9-1.9 atm. Initial compositions were varied from very fuel-lean to moderately fuel-rich, covering equivalence ratios of 0.0625-1.66. Two more mixtures with added ethylene were used to boost the sensitivity to reactions of vinyl oxidation. The progress of reaction was monitored by laser absorption of CO molecules. The collected experimental data were subjected to extensive detailed chemical kinetics analysis. The initial kinetic model was assembled based on recent literature data and then optimized using the solution mapping technique. The analysis was extended to include recent experimental observations of Hidaka and co-workers (Combust Flame 1996, 107, 401). The derived model reproduces closely both sets of experimental data, the result obtained by modifying nine rate coefficients and three enthalpies of formation of intermediate species. The identified parameter tradeoffs and justification for the changes are discussed.

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Thermal decomposition of propargyl bromide and the subsequent formation of benzene

Cited by 44 publications

References 21 publications

Shock tube and modeling study of 1,3-butadiene pyrolysis

Shock tube and modeling study of 1,3-butadiene pyrolysis

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Experimental and modeling study of shock‐tube oxidation of acetylene

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