Transport properties of polycyclic aromatic hydrocarbons for flame modeling

Journal Article · Sat Jan 01 04:00:00 EST 1994 · Combustion and Flame; (United States)

DOI:https://doi.org/10.1016/0010-2180(94)90167-8· OSTI ID:5377665

Wang, Hai; Frenklach, M ^[1]

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1. Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering

A method for systematic evaluation of the Lennard-Jones parameters for polycyclic aromatic hydrocarbon (PAH) compounds is presented, in which correlations for these parameters are derived using a group contribution technique for critical temperatures and pressures and the Tee-Gotoh-Stewart correlations of corresponding states. The Lennard-Jones self-collision diameters and well depths of 29 PAHs were estimated using this approach and are shown to correlate with the molecular weights of aromatics. The gaseous binary diffusion coefficients of aromatics in common gases were calculated with Chapman-Enskog equation using the estimated Lennard-Jones parameters and were found to compare well with the available experimental data and the predictions of one of the most reliable empirical approximations. The effect of ordinary diffusion of PAH species on their predicted concentration profiles in a 20-torr laminar premixed acetylene flame demonstrated computationally.

• OSTI ID: 5377665
• Journal Information: Combustion and Flame; (United States), Journal Name: Combustion and Flame; (United States) Vol. 96:1-2; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
ACETYLENE
ALKYNES
AROMATICS
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
COMBUSTION KINETICS
DIFFUSION
FLAMES
HYDROCARBONS
KINETICS
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
POLYCYCLIC AROMATIC HYDROCARBONS
REACTION KINETICS
SOOT
YIELDS