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Matsugi A, Shiina H, Tsuchiya K, et al. Chain reaction mechanism in hydrogen/fluorine combustion. J Phys Chem A. 2013;117(51):14042-7doi: 10.1021/jp410597n.
Matsugi, A., Shiina, H., Tsuchiya, K., & Miyoshi, A. (2013). Chain reaction mechanism in hydrogen/fluorine combustion. The journal of physical chemistry. A, 117(51), 14042-7. https://doi.org/10.1021/jp410597n
Matsugi, Akira, et al. "Chain reaction mechanism in hydrogen/fluorine combustion." The journal of physical chemistry. A vol. 117,51 (2013): 14042-7. doi: https://doi.org/10.1021/jp410597n
Matsugi A, Shiina H, Tsuchiya K, Miyoshi A. Chain reaction mechanism in hydrogen/fluorine combustion. J Phys Chem A. 2013 Dec 27;117(51):14042-7. doi: 10.1021/jp410597n. Epub 2013 Dec 09. PMID: 24289851.
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J Phys Chem A. 2013 Dec 27;117(51):14042-7. doi: 10.1021/jp410597n. Epub 2013 Dec 09.

Chain reaction mechanism in hydrogen/fluorine combustion.

The journal of physical chemistry. A

Akira Matsugi, Hiroumi Shiina, Kentaro Tsuchiya, Akira Miyoshi

Affiliations

  1. Research Institute of Science for Safety and Sustainability and ‡Energy Technology Research Institute, National Institute of Advanced Industrial Science and Technology , 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan.

PMID: 24289851 DOI: 10.1021/jp410597n

Abstract

Vibrationally excited species have been considered to play significant roles in H2/F2 reaction systems. In the present study, in order to obtain further understanding of the chain reaction mechanism in the combustion of mixtures containing H2 and F2, burning velocities for H2/F2/O2/N2 flames were measured and compared to that obtained from kinetic simulations using a detailed kinetic model, which involves the vibrationally excited species, HF(ν) and H2(ν), and the chain-branching reactions, HF(ν > 2) + F2 = HF + F + F (R1) and H2(ν = 1) + F2 = HF + H + F (R2). The results indicated that reaction R1 is not responsible for chain branching, whereas reaction R2 plays a dominant role in the chain reaction mechanism. The kinetic model reproduced the experimental burning velocities with the presumed rate constant of k2 = 6.6 × 10(-10) exp(-59 kJ mol(-1)/RT) cm(3) s(-1) for R2. The suggested chain-branching reaction was also investigated by quantum chemical calculations at the MRCI-F12+CV+Q/cc-pCVQZ-F12 level of theory.

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