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@PHDTHESIS{Parab:712123,
      author       = {Parab, Prajakta Rajaram},
      othercontributors = {Heufer, Karl Alexander and Fernandes, Ravi Xavier Filipe},
      title        = {{C}omputational {C}hemical {K}inetics of {B}iofuel
                      {C}ombustion {U}sing {A}b-{I}nitio {M}ethods and
                      {S}tatistical {R}ate {T}heories},
      school       = {RWTH Aachen University},
      type         = {Dissertation},
      address      = {Aachen},
      publisher    = {Shaker},
      reportid     = {RWTH-2018-00260},
      isbn         = {978-3-8440-5708-9},
      series       = {Berichte aus der Chemie},
      pages        = {1 Online-Ressource (155 Seiten) : Illustrationen,
                      Diagramme},
      year         = {2018},
      note         = {Druckausgabe: 2018. - Auch veröffentlicht auf dem
                      Publikationsserver der RWTH Aachen University; Dissertation,
                      RWTH Aachen University, 2017},
      abstract     = {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.},
      cin          = {415530},
      ddc          = {620},
      cid          = {$I:(DE-82)415530_20140620$},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      doi          = {10.18154/RWTH-2018-00260},
      url          = {https://publications.rwth-aachen.de/record/712123},
}