https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9026 Wed 11 Apr 2018 13:34:25 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13190 2). In this study, reaction rate constants are derived for H abstraction by H0₂ from the three distinct locations of H in ethylbenzene (primary, secondary and aromatic H, with H on the ortho carbon taken as an example of unreactive aromatic H) as well as for the addition of H at the four possible sites. Rate constants are provided in the simple Arrhenius form. The dominant channel at all temperatures is found to be H abstraction from the secondary C-H bonds of the ethyl chain, whereas abstractions from the primary C-H bonds also contribute significantly at higher temperatures. Reasonable agreement was obtained with the limited literature data. Addition at the four sites of the aromatic ring and abstraction of one of the C-H aromatic bonds are rather unimportant for all temperatures. The results presented herein should be useful in modeling the lower temperature oxidation of alkylbenzenes.]]> Wed 11 Apr 2018 11:55:59 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17541 2). In this study, we calculate energy profiles for the sequence: reactant + HO₂ → [complex of reactants] → transition state → [complex of products] → product + H₂O₂ for methanol, ethenol (i.e., C₂H₃OH), acetaldehyde, toluene, and phenol. Rate constants are provided in the simple Arrhenius form. Reasonable agreement was obtained with the limited literature data available for acetaldehyde and toluene. Addition of HO₂ to the various distinct sites in phenol is investigated. Direct abstraction of the hydroxyl H was found to dominate over HO₂ addition to the ring. The results presented herein should be useful in modeling the lower temperature oxidation of the five compounds considered, especially at low temperature where the HO₂ is expected to exist at reactive levels.]]> Sat 24 Mar 2018 08:03:57 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20188 800K) with a rate constant expression of k=2.90×10-24T3.78exp-8400Tcm3molecule-1s-1. Reasonable agreement was obtained with the limited experimental data available in the literature. Addition at the four sites of the aromatic ring and abstraction of one of the C-H aromatic bonds are relatively unimportant over the temperature range studied. We also investigate the abstraction of H from the secondary C on the ethyl chain by triplet oxygen and report the associated rate expression. The results presented herein should be useful in modelling the oxidation of alkylbenzenes at lower temperatures.]]> Sat 24 Mar 2018 07:51:32 AEDT ]]>