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Title: A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames

A computational study was performed for the formation and growth of polycyclic aromatic hydrocarbons (PAHs) in laminar premixed acetylene and ethylene flames. A new detailed reaction mechanism describing fuel pyrolysis and oxidation, benzene formation, and PAH mass growth and oxidation is presented and critically tested. It is shown that the reaction model predicts reasonably well the concentration profiles of major and intermediate species and aromatic molecules in a number of acetylene and ethylene flames reported in the literature. It is demonstrated that reactions of n-C{sub 4}H{sub x} + C{sub 2}H{sub 2} leading to the formation of one-ring aromatics are as important as the propargyl recombination, and hence must be included in kinetic modeling of PAH formation in hydrocarbon flames. It is further demonstrated that the mass growth of PAHs can be accounted for by the previously proposed H-abstraction-C{sub 2}H{sub 2}-addiction mechanism.
Authors:
 [1] ;  [2]
  1. Univ. of Delaware, Newark, DE (United States). Dept. of Mechanical Engineering
  2. Univ. of California, Berkeley, CA (United States). Dept. of Mechanical Engineering
Publication Date:
OSTI Identifier:
543434
Resource Type:
Journal Article
Resource Relation:
Journal Name: Combustion and Flame; Journal Volume: 110; Journal Issue: 1-2; Other Information: PBD: Jul 1997
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; 02 PETROLEUM; ACETYLENE; ETHYLENE; COMBUSTION KINETICS; POLYCYCLIC AROMATIC HYDROCARBONS; MATHEMATICAL MODELS; CHEMICAL REACTION YIELD; PYROLYSIS; OXIDATION; REACTION INTERMEDIATES