期刊
COMBUSTION AND FLAME
卷 209, 期 -, 页码 133-143出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2019.07.032
关键词
Modelling; PAH; Kinetic Monte Carlo; Simulation; Aromatic site
类别
资金
- National Research Foundation (NRF), Prime Minister's Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme
- European Union [724145]
- CONACYT Cambridge Scholarship
- Alexander von Humboldt foundation
- H2020 Societal Challenges Programme [724145] Funding Source: H2020 Societal Challenges Programme
This paper develops a new methodology to calculate the process rates in a kinetic Monte Carlo (KMC) model of polycyclic aromatic hydrocarbon (PAH) growth. The methodology uses a combination of the steady-state and partial-equilibrium approximations. It shows good agreement with the results from simulations using a detailed chemical mechanism under conditions relevant to flames (temperatures between 1000 and 2500 K, equivalence ratios between 0.5 and 10). The new methodology is used to calculate the rate of different stochastic processes in KMC simulations of PAH growth of premixed ethylene-oxygen flames. The resulting rates are only a function of temperature and the main gas-phase species present in the flame environment. The results of the KMC model are shown to be consistent with the concentrations of species calculated using a well-established mechanism for the growth of small PAH species. (C) 2019 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据