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Title: Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame

Abstract

Experimental and detailed chemical kinetic modeling work has been performed to investigate aromatic and polycyclic aromatic hydrocarbon (PAH) formation pathways in a premixed, rich, sooting, n-butane-oxygen-argon burner stabilized flame. An atmospheric pressure, laminar flat flame operated at an equivalence ratio of 2.6 was used to acquire experimental data for model validation. Gas composition analysis was conducted by an on-line gas chromatograph/mass spectrometer technique. Measurements were made in the main reaction and post-reaction zones for a number of low molecular weight species, aliphatics, aromatics, and polycyclic aromatic hydrocarbons (PAHs) ranging from two to five-fused aromatic rings. Reaction flux and sensitivity analysis were used to help identify the important reaction sequences leading to aromatic and PAH growth and destruction in the n-butane flame. Reaction flux analysis showed the propargyl recombination reaction was the dominant pathway to benzene formation. The consumption of propargyl by H atoms was shown to limit propargyl, benzene, and naphthalene formation in flames as exhibited by the large negative sensitivity coefficients. Naphthalene and phenanthrene production was shown to be plausibly formed through reactions involving resonantly stabilized cyclopentadienyl and indenyl radicals. Many of the low molecular weight aliphatics, combustion by-products, aromatics, branched aromatics, and PAHs were fairly well simulated bymore » the model. Additional work is required to understand the formation mechanisms of phenyl acetylene, pyrene, and fluoranthene in the n-butane flame. 73 refs.« less

Authors:
; ;  [1]; ; ;  [2];  [3]
  1. Lawrence Livermore National Lab., CA (United States)
  2. Univ. of California, Los Angeles, CA (United States)
  3. Sandia National Labs., Livermore, CA (United States)
Publication Date:
OSTI Identifier:
619649
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 114; Journal Issue: 1-2; Other Information: PBD: Jul 1998
Country of Publication:
United States
Language:
English
Subject:
02 PETROLEUM; BUTANE; AROMATICS; POLYCYCLIC AROMATIC HYDROCARBONS; COMBUSTION KINETICS; CHEMICAL REACTION YIELD; MATHEMATICAL MODELS; GAS ANALYSIS

Citation Formats

Marinov, N M, Pitz, W J, Westbrook, C K, Vincitore, A M, Castaldi, M J, Senkan, S M, and Melius, C F. Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame. United States: N. p., 1998. Web. doi:10.1016/S0010-2180(97)00275-7.
Marinov, N M, Pitz, W J, Westbrook, C K, Vincitore, A M, Castaldi, M J, Senkan, S M, & Melius, C F. Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame. United States. https://doi.org/10.1016/S0010-2180(97)00275-7
Marinov, N M, Pitz, W J, Westbrook, C K, Vincitore, A M, Castaldi, M J, Senkan, S M, and Melius, C F. 1998. "Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame". United States. https://doi.org/10.1016/S0010-2180(97)00275-7.
@article{osti_619649,
title = {Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame},
author = {Marinov, N M and Pitz, W J and Westbrook, C K and Vincitore, A M and Castaldi, M J and Senkan, S M and Melius, C F},
abstractNote = {Experimental and detailed chemical kinetic modeling work has been performed to investigate aromatic and polycyclic aromatic hydrocarbon (PAH) formation pathways in a premixed, rich, sooting, n-butane-oxygen-argon burner stabilized flame. An atmospheric pressure, laminar flat flame operated at an equivalence ratio of 2.6 was used to acquire experimental data for model validation. Gas composition analysis was conducted by an on-line gas chromatograph/mass spectrometer technique. Measurements were made in the main reaction and post-reaction zones for a number of low molecular weight species, aliphatics, aromatics, and polycyclic aromatic hydrocarbons (PAHs) ranging from two to five-fused aromatic rings. Reaction flux and sensitivity analysis were used to help identify the important reaction sequences leading to aromatic and PAH growth and destruction in the n-butane flame. Reaction flux analysis showed the propargyl recombination reaction was the dominant pathway to benzene formation. The consumption of propargyl by H atoms was shown to limit propargyl, benzene, and naphthalene formation in flames as exhibited by the large negative sensitivity coefficients. Naphthalene and phenanthrene production was shown to be plausibly formed through reactions involving resonantly stabilized cyclopentadienyl and indenyl radicals. Many of the low molecular weight aliphatics, combustion by-products, aromatics, branched aromatics, and PAHs were fairly well simulated by the model. Additional work is required to understand the formation mechanisms of phenyl acetylene, pyrene, and fluoranthene in the n-butane flame. 73 refs.},
doi = {10.1016/S0010-2180(97)00275-7},
url = {https://www.osti.gov/biblio/619649}, journal = {Combustion and Flame},
number = 1-2,
volume = 114,
place = {United States},
year = {1998},
month = {7}
}