Thermal Decomposition of 1‑Pentanol and Its Isomers: A Theoretical Study

Pentanol is one of the promising “next generation” alcohol fuels with high energy density and low hygroscopicity. In the present work, dominant reaction channels of thermal decomposition of three isomers of pentanol: 1-pentanol, 2-methyl-1-butanol, and 3-methyl-1-butanol were investigated by CBS-QB3...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-09, Vol.116 (37), p.9238-9244
Main Authors: Zhao, Long, Ye, Lili, Zhang, Feng, Zhang, Lidong
Format: Article
Language:English
Subjects:
Alcohols
Channels
Fuels
Isomers
Mathematical models
Rate constants
Reaction kinetics
Thermal decomposition
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Summary:Pentanol is one of the promising “next generation” alcohol fuels with high energy density and low hygroscopicity. In the present work, dominant reaction channels of thermal decomposition of three isomers of pentanol: 1-pentanol, 2-methyl-1-butanol, and 3-methyl-1-butanol were investigated by CBS-QB3 calculations. Subsequently, the temperature- and pressure-dependent rate constants for these channels were computed by RRKM/master equation simulations. The difference between the thermal decomposition behavior of pentanol and butanol were discussed, while butanol as another potential alternative alcohol fuel has been extensively studied both experimentally and theoretically. Rate constants of barrierless bond dissociation reactions of pentanol isomers were treated by the variational transition state theory. The comparison between various channels revealed that the entropies of variational transition states significantly impact the rate constants of pentanol decomposition reactions. This work provides sound quality kinetic data for major decomposition channels of three pentanol isomers in the temperature range of 800–2000 K with pressure varying from 7.6 to 7.6 × 104 Torr, which might be valuable for developing detailed kinetic models for pentanol combustion.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp305885s