A study on the coagulation of polycyclic aromatic hydrocarbon clusters to determine their collision efficiency
A study on the coagulation of polycyclic aromatic hydrocarbon clusters to determine their collision efficiency
复制标题
多环芳烃簇的凝聚研究及其碰撞效率
DOI：
10.1016/j.combustflame.2009.10.003
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发表时间：
2010
影响因子：
4.4
通讯作者：
Raj A
中科院分区：
文献类型：
--
作者：
Raj A
本文提出了层流预混火焰中多环芳烃（PAH）与其不同尺寸簇之间的物理相互作用的理论研究。本研究采用了两个模型：详细的 PAH 增长模型，称为动力学蒙特卡罗芳香位点 (KMC-ARS) 模型 [Raj 等人，Combust.火焰 156 (2009) 896–913];多变量 PAH 群体平衡模型，称为 PAH-初级粒子 (PAH-PP) 模型。两个模型均通过动力学蒙特卡罗方法求解。 PAH 质谱使用 PAH-PP 模型生成，并与实验观察到的层流预混乙烯火焰光谱进行比较。发现光谱中 PAH 二聚体最大值的位置及其浓度很大程度上取决于 PAH 凝固的碰撞效率。研究了碰撞效率随各种火焰和 PAH 参数的变化，以确定其可能依赖的因素。通过比较乙烯火焰的计算光谱和观测光谱，提出了碰撞效率的相关性。通过这种相关性，发现许多层流预混乙烯火焰的计算光谱和观察光谱之间具有良好的一致性。
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.