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TY  - THES
AU  - Parab, Prajakta Rajaram
TI  - Computational Chemical Kinetics of Biofuel Combustion Using Ab-Initio Methods and Statistical Rate Theories
PB  - RWTH Aachen University
VL  - Dissertation
CY  - Aachen
M1  - RWTH-2018-00260
SN  - 978-3-8440-5708-9
T2  - Berichte aus der Chemie
SP  - 1 Online-Ressource (155 Seiten) : Illustrationen, Diagramme
PY  - 2018
N1  - Druckausgabe: 2018. - Auch veröffentlicht auf dem Publikationsserver der RWTH Aachen University
N1  - Dissertation, RWTH Aachen University, 2017
AB  - The main focus of this thesis was on the detailed theoretical understanding of important reactions taking place during the combustion of fuel. Ab initio quantum calculations were performed to understand reactions kinetics of important reactions taking place during combustion. Emphasis has been also put on computing thermodynamic properties of intermediate species formed during fuel combustion. The biofuel candidates considered herein are the ones which are of interest at the cluster of excellence “Tailor Made Fuels from Biomass” at the RWTH Aachen University, Germany. Among alcohols, isopentanol was considered for computing high pressure limit rate constants for the H-atom abstraction reactions from isopentanol by H atom and HȮ2 radicals. Furthermore, from cyclic oxygenated species 2-and 3-MTHF were of highlight. For these fuels, rate constants were determined for the isomerization reactions (alkylperoxy radical to hydroperoxyalkyl radical). Detail analysis showed that the strength of the C-H bonds, position of the abstracted hydrogen (cis or trans) and the ring size of the transition states affected the reaction kinetics for these isomerization reactions. Lastly, from the ketone family, 2-Butanone and acetone were considered. For 2-BT, high pressure limit rate constants were determined for the H atom abstraction reactions from 2-butanone by methylperoxy (CH3OȮ) radical. Also due to high interest in ketonic fuels, the smallest member of the ketone family; acetone was chosen to get insight into its elementary reactions occurring during combustion. The reaction kinetics of O2 addition to the acetonyl radical, isomerization of acetonylperoxy radical to the corresponding QOOH species and also β-scission reaction in the acetonyl radical were investigated. Overall, the results obtained from these computations are beneficial for the fundamental understandings and also for the development of detail kinetic models.
LB  - PUB:(DE-HGF)11 ; PUB:(DE-HGF)3
DO  - DOI:10.18154/RWTH-2018-00260
UR  - https://publications.rwth-aachen.de/record/712123
ER  -