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Erschienen in:
2015 | OriginalPaper | Buchkapitel
A Theoretical Investigation of 1-Butanol Unimolecular Decomposition
verfasst von : Leonardo Pacifici, Noelia Faginas-Lago, Andrea Lombardi, Nadia Balucani, Domenico Stranges, Stefano Falcinelli, M. Rosi
Erschienen in: Computational Science and Its Applications -- ICCSA 2015
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Electronic structure calculations of the stationary points of the potential energy surface associated to the unimolecular decomposition of 1-butanol have been performed with the aim to characterize the pyrolysis mechanism under combustion conditions. The new results compare well with those of previous work concerning the C-C bond breaking channels and the H
$$_2$$
or H
$$_2$$
O elimination channels. The channels leading to H emission have been characterized for the first time. This study will be of support to a new experimental characterization of 1-butanol pyrolysis by means of the flash pyrolysis technique coupled to mass spectrometric detection.