Experimental and kinetic investigation of 1,2,4-trimethylbenzene oxidation at low temperature
| Autor: | Lili Xing, Lidong Zhang, Bing-Yin Wang, Zhen-Yu Tian, Yue-Xi Liu, Jun-Jie Weng |
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| Rok vydání: | 2017 |
| Předmět: |
Chemical substance
Atmospheric pressure Chemistry Mechanical Engineering General Chemical Engineering Radical 1 2 4-Trimethylbenzene Atmospheric temperature range Mole fraction Decomposition chemistry.chemical_compound Reaction rate constant Chemical engineering Computational chemistry Physical and Theoretical Chemistry |
| Zdroj: | Proceedings of the Combustion Institute. 36:909-917 |
| ISSN: | 1540-7489 |
| DOI: | 10.1016/j.proci.2016.09.002 |
| Popis: | The oxidation of 1,2,4-trimethylbenzene (TMB124) for equivalence ratio of 2.0 was studied in a Jet-stirred reactor over the temperature range of 700–1100 K at atmospheric pressure. Mole fraction profiles of 22 species, including reactants, intermediates, and products were identified by on-line GC analysis. Based on the measurements and theoretical calculations, a detailed chemical kinetic model involving 544 species and 3248 reactions was established. Rate constants of TMB124 decomposition, reaction with HO 2 , ipso-additions and metatheses with abstraction of methyl H-atom were updated. New pathways of H-abstraction from the 1- and 2-methyl groups were considered. The final model leads to an overall satisfactory agreement between the experimental observations and predictions for the major species and intermediates. Rate-of-production analysis indicates that the TMB124 consumption is dominated by metatheses giving three dimethyl benzyl radicals. From the sensitivity analysis, it is obvious that the reactions of HO 2 radical and the three dimethyl benzyl radicals have promoting effect, while the H-abstraction reactions of TMB124 exhibit strong inhibiting effect. These results will enrich the understanding of low temperature chemistry of TMB124 and facilitate to further model development and validation. |
| Databáze: | OpenAIRE |
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