Reactions of polycyclic alkylaromatics-VI. Detailed chemical kinetic modeling

C. Michael Smith, Philipp E. Savage

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

We developed a detailed chemical kinetics model for the pyrolysis of long-chain polycyclic n-alkylarenes based on a general free-radical mechanism. The model accounts for the two major primary pathways in the pyrolysis network of polycyclic alkylaromatics. Using 1-dodecylpyrene (DDP) as an example, we show that the model qualitatively predicted the effects of time, temperature, and concentration on the product molar yields and the reaction kinetics. The model also predicted the autocatalytic kinetics associated with the cleavage of the arylalkyl bond. The model results showed that radical hydrogen transfer was the dominant hydrogenolysis mechanism during all but the very initial stages of the reaction when reverse radical disproportionation dominated. A sensitivity analysis revealed that reactions involving α-DDP radicals where the most important in determining the reaction kinetics and the product selectivities.

Original languageEnglish (US)
Pages (from-to)259-270
Number of pages12
JournalChemical Engineering Science
Volume49
Issue number2
DOIs
StatePublished - 1994

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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