Aromatic site description of soot particles

Journal Article · Wed Oct 15 04:00:00 EDT 2008 · Combustion and Flame

DOI:https://doi.org/10.1016/J.COMBUSTFLAME.2008.04.011· OSTI ID:21116104

Celnik, Matthew; Raj, Abhijeet; West, Richard; Patterson, Robert; Kraft, Markus ^[1]

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1. Department of Chemical Engineering, Cambridge University, New Museums Site, Pembroke Street, Cambridge CB2 3RA (United Kingdom)

A new, advanced soot particle model is developed that describes soot particles by their aromatic structure, including functional site descriptions and a detailed surface chemistry mechanism. A methodology is presented for the description of polyaromatic hydrocarbon (PAH) structures by their functional sites. The model is based on statistics that describe aromatic structural information in the form of easily computed correlations, which were generated using a kinetic Monte Carlo algorithm to study the growth of single PAH molecules. A comprehensive surface reaction mechanism is presented to describe the growth and desorption of aromatic rings on PAHs. The model is capable of simulating whole particle ensembles which allows bulk properties such as soot volume fraction and number density to be found, as well as joint particle size and surface area distributions. The model is compared to the literature-standard soot model [J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136] in a plug-flow reactor and is shown to predict well the experimental results of soot mass, average particle size, and particle size distributions at different flow times. Finally, the carbon/hydrogen ratio and the distribution of average PAH sizes in the ensemble, as predicted by the model, are discussed. (author)

• OSTI ID: 21116104
• Journal Information: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 1-2 Vol. 155; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALGORITHMS
Aromatic sites
CARBON
CHEMICAL REACTION KINETICS
CORRELATIONS
DENSITY
DESORPTION
DISTRIBUTION
FLAMES
HYDROGEN
MASS
MATHEMATICAL MODELS
MONTE CARLO METHOD
PARTICLE SIZE
POLYCYCLIC AROMATIC HYDROCARBONS
SIMULATION
SOOT
STATISTICS
SURFACE AREA
SURFACES