期刊
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
卷 53, 期 1, 页码 67-83出版社
WILEY
DOI: 10.1002/kin.21426
关键词
chemical kinetics modeling; pentene isomers; shock tube; water measurements
资金
- Texas A&M Engineering Experiment Station (TEES) via the Petersen Research Group
- TEES Turbomachinery Laboratory
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
Experimental measurements and detailed kinetics modeling were used to study the combustion properties of two C(5) alkene isomers, 1-pentene and 3-methyl-1-butene. The results showed that 3-methyl-1-butene is more reactive than 1-pentene due to a particularly weak tertiary allylic C-H bond, allowing for faster H-atom abstraction. Sensitivity and rate-of-production analyses helped explain the differences in reactivity between the isomers.
To understand the effects of the chemical structure of two C(5)alkene isomers on their combustion properties, and to highlight the major chemical reactions occurring during their high-temperature oxidation, water time histories were measured behind reflected shock waves for the oxidation of 1-pentene (C5H10-1) and 3-methyl-1-butene (3M1B) in 99.5% Ar. The experiments were carried out at three different equivalence ratios (phi = 0.5, 1.0, and 2.0) at pressures and temperatures ranging from 1.29 to 1.47 atm and 1 331 to 1 877 K, respectively. The H2O quantification extends the database for 1-pentene and provides new insights for 3M1B. These unique results were used to validate and to develop a new detailed kinetics model. Numerical predictions are presented, and the new model was able to capture the results with suitable accuracy, with 3M1B being notably more reactive than C5H10-1. Sensitivity and rate-of-production analyses were performed to help explain the results. Under the present conditions, the reactivity is rapidly initiated by molecular dissociation of a fraction of the pentene isomers. The initiation phase then induces H-atom abstraction by active radicals (H, OH, O, HO2, and CH3) to first produce alkenyl C(5)H(9)radicals (or an alkyl radical and an alkenyl radical by breaking a C-C bond) and subsequent, smaller fragments. The difference in terms of reactivity between the isomers is essentially due to the fact that 3M1B has one particularly weak tertiary allylic C-H bond, which allows for fast H-atom abstraction compared with 1-pentene.
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