Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/152232
Title: A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth
Authors: Leon, Gustavo
Eaves, Nick
Akroyd, Jethro
Mosbach, Sebastian
Kraft, Markus
Keywords: Engineering::Chemical engineering
Issue Date: 2019
Source: Leon, G., Eaves, N., Akroyd, J., Mosbach, S. & Kraft, M. (2019). A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth. Combustion and Flame, 209, 133-143. https://dx.doi.org/10.1016/j.combustflame.2019.07.032
Journal: Combustion and Flame
Abstract: 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.
URI: https://hdl.handle.net/10356/152232
ISSN: 0010-2180
DOI: 10.1016/j.combustflame.2019.07.032
Rights: © 2019 The Combustion Institute. All rights reserved. This paper was published by Elsevier in Combustion and Flame and is made available with permission of The Combustion Institute.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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