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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| Veröffentlicht in: | Combustion and flame Jg. 158; H. 1; S. 16 - 41 |
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| Format: | Journal Article |
| Sprache: | Englisch |
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Amsterdam
Elsevier Inc
01.01.2011
Elsevier |
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| ISSN: | 0010-2180, 1556-2921 |
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| Abstract | 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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| AbstractList | 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. 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. (author) |
| Author | Harper, Michael R. Green, William H. Van Geem, Kevin M. Marin, Guy B. Pyl, Steven P. |
| Author_xml | – sequence: 1 givenname: Michael R. surname: Harper fullname: Harper, Michael R. organization: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 66-270, Cambridge, MA 02139, United States – sequence: 2 givenname: Kevin M. surname: Van Geem fullname: Van Geem, Kevin M. organization: Laboratory for Chemical Technology, Universiteit Gent, Krijgslaan 281, S5, 9000 Gent, Belgium – sequence: 3 givenname: Steven P. surname: Pyl fullname: Pyl, Steven P. organization: Laboratory for Chemical Technology, Universiteit Gent, Krijgslaan 281, S5, 9000 Gent, Belgium – sequence: 4 givenname: Guy B. surname: Marin fullname: Marin, Guy B. organization: Laboratory for Chemical Technology, Universiteit Gent, Krijgslaan 281, S5, 9000 Gent, Belgium – sequence: 5 givenname: William H. surname: Green fullname: Green, William H. email: whgreen@mit.edu organization: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 66-270, Cambridge, MA 02139, United States |
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| Keywords | 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 |
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| SubjectTerms | 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 |
| Title | Comprehensive reaction mechanism for n-butanol pyrolysis and combustion |
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