Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

A detailed reaction mechanism for n-butanol, consisting of 263 species and 3381 reactions, has been generated using the open-source software package, Reaction Mechanism Generator (RMG). The mechanism is tested against recently published data – jet-stirred reactor mole fraction profiles, opposed-flow...

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Bibliographic Details
Published in:Combustion and flame Vol. 158; no. 1; pp. 16 - 41
Main Authors: Harper, Michael R., Van Geem, Kevin M., Pyl, Steven P., Marin, Guy B., Green, William H.
Format: Journal Article
Language:English
Published: Amsterdam Elsevier Inc 01.01.2011
Elsevier
Subjects:
ALDEHYDES
Applied sciences
AUTOIGNITION
BUTANOLS
CHEMISTRY
COMBUSTION
COMBUSTION KINETICS
Combustion. Flame
computer software
COMPUTERIZED SIMULATION
data collection
Delay
DIFFUSION
Diffusion flames
DOPED MATERIALS
Energy
Energy. Thermal use of fuels
Exact sciences and technology
FLAMES
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
METHANE
Moles
n-Butanol
PYROLYSIS
QUANTUM MECHANICS
Rate constants
Reaction mechanism
Reaction mechanisms
SENSITIVITY ANALYSIS
SHOCK TUBES
Theoretical studies. Data and constants. Metering
TIME DELAY
12
Pyrolysis
n-Butanol
11.1
1.2
Reaction mechanism
Combustion
Methane
Sensitivity analysis
Quantum chemistry
Flame propagation
Reaction rate
Diffusion flame
Autoignition
Flame structure
Butanol
Delay time
Shock tube
ISSN:0010-2180, 1556-2921
Online Access:Get full text
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Summary:A detailed reaction mechanism for n-butanol, consisting of 263 species and 3381 reactions, has been generated using the open-source software package, Reaction Mechanism Generator (RMG). The mechanism is tested against recently published data – jet-stirred reactor mole fraction profiles, opposed-flow diffusion flame mole fraction profiles, autoignition delay times, and doped methane diffusion flame mole fraction profiles – and newly acquired n-butanol pyrolysis experiments with very encouraging results. The chemistry of butanal is also validated against autoignition delay times obtained in shock tube experiments. A flux and sensitivity analysis for each simulated dataset is discussed and reveals important reactions where more accurate rate constant estimates were required. New rate constant expressions were computed using quantum chemistry and transition state theory calculations. Furthermore, in addition to comparing the proposed model with the eight datasets, the model is also compared with recently published n-butanol models for three of the datasets. Key differences between the proposed model and the published models are discussed.
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ISSN:0010-2180
1556-2921
DOI:10.1016/j.combustflame.2010.06.002