Abstract
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.
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Pacifici, L. et al. (2015). A Theoretical Investigation of 1-Butanol Unimolecular Decomposition. In: Gervasi, O., et al. Computational Science and Its Applications -- ICCSA 2015. ICCSA 2015. Lecture Notes in Computer Science(), vol 9156. Springer, Cham. https://doi.org/10.1007/978-3-319-21407-8_28
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DOI: https://doi.org/10.1007/978-3-319-21407-8_28
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