Chemical Kinetic Study of Toluene Oxidation Under Premixed and Nonpremixed Conditions
A study was performed to elucidate the chemical-kinetic mechanism of combustion of toluene. A detailed chemical-kinetic mechanism for toluene was improved by adding a more accurate description of the phenyl + O{sub 2} reaction channels, toluene decomposition reactions and the benzyl + O reaction. Results of the chemical kinetic mechanism are compared with experimental data obtained from premixed and non-premixed systems. Under premixed conditions, predicted ignition delay times are compared with new experimental data obtained in shock tube. Also, calculated species concentration histories are compared to experimental flow reactor data from the literature. Under non-premixed conditions, critical conditions of extinction and autoignition were measured in strained laminar flows in the counterflow configuration. Numerical calculations are performed using the chemical-kinetic mechanism at conditions corresponding to those in the experiments. Critical conditions of extinction and autoignition are predicted and compared with the experimental data. Comparisons between the model predictions and experimental results of ignition delay times in shock tube, and extinction and autoignition in non-premixed systems show that the chemical-kinetic mechanism predicts that toluene/air is overall less reactive than observed in the experiments. For both premixed and non-premixed systems, sensitivity analysis was used to identify the reaction rate constants that control the overall rate of oxidation in each of the systems considered. Under shock tube conditions, the reactions that influence ignition delay time are H + O{sub 2} chain branching, the toluene decomposition reaction to give an H atom, and the toluene + H abstraction reaction. The reactions that influence autoignition in non-premixed systems involve the benzyl + HO{sub 2} reaction and the phenyl + O{sub 2} reaction.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15013742
- Report Number(s):
- UCRL-CONF-201575; TRN: US200803%%737
- Resource Relation:
- Conference: Presented at: 30th International Symposium on Combustion, Chicago, IL, United States, Jul 25 - Jul 30, 2004
- Country of Publication:
- United States
- Language:
- English
Similar Records
Chemical-Kinetic Characterization of Autoignition and Combustion of Surrogate Diesel
Chemical Kinetic Characterization of Combustion Toluene