A study on the coagulation of polycyclic aromatic hydrocarbon clusters to determine their collision efficiency

被引：124

作者：

Raj, Abhijeet ^{[1
]}

Sander, Markus ^{[1
]}

Janardhanan, Vinod ^{[1
]}

Kraft, Markus ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem Engn & Biotechnol, Cambridge CB2 3RA, England

来源：

COMBUSTION AND FLAME | 2010年 / 157卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

PAH; Soot; Aromatic site; Dimerisation; Kinetic Monte Carlo; Simulation; Modelling; SOOT PARTICLE-SIZE; LAMINAR; DISTRIBUTIONS; PARTICULATE; SIMULATIONS; ACETYLENE; DYNAMICS; SURFACE; FLAMES; MODEL;

D O I：

10.1016/j.combustflame.2009.10.003

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

This paper presents a theoretical study on the physical interaction between polycyclic aromatic hydrocarbons (PAHs) and their clusters of different sizes in laminar premixed flames. Two models are employed for this study: a detailed PAH growth model, referred to as the kinetic Monte Carlo-aromatic site (KMC-ARS) model [Raj et al., Combust. Flame 156 (2009) 896-913]; and a multivariate PAH population balance model, referred to as the PAH-primary particle (PAH-PP) model. Both the models are solved by kinetic Monte Carlo methods. PAH mass spectra are generated using the PAH-PP model, and compared to the experimentally observed spectra for a laminar premixed ethylene flame. The position of the maxima of PAH dimers in the spectra and their concentrations are found to depend strongly on the collision efficiency of PAH coagulation. The variation in the collision efficiency with various flame and PAH parameters is studied to determine the factors on which it may depend. A correlation for the collision efficiency is proposed by comparing the computed and the observed spectra for an ethylene flame. With this correlation, a good agreement between the computed and the observed spectra for a number of laminar premixed ethylene flames is found. (C) 2009 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页码：523 / 534

页数：12

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