https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene and phenol https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9026 Wed 11 Apr 2018 13:34:25 AEST ]]> Rate constants for reactions of ethylbenzene with hydroperoxyl radical and oxygen molecule 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 ]]> Derivation of scaling relationships for heat transfer in geothermal energy applications https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50537 Thu 27 Jul 2023 19:28:25 AEST ]]> Theoretical investigation into the low-temperature oxidation of ethylbenzene https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20191 Sat 24 Mar 2018 07:51:32 AEDT ]]> Formation of dibenzo-p-dioxins and dibenzofurans in oxidation of 2-chlorophenol over iron oxide/silica surface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28939 Sat 24 Mar 2018 07:31:27 AEDT ]]> Oxidation of a Model PCB (4-Chlorobiphenyl) in Catalytic and Non-Catalytic Flow Reactors and Formation of PCDF https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28926 600°C). The low temperature phenomena have been studied by quantum chemical techniques and reaction mechanisms to explain products’ formation (including the MCD 3-chlorodibenzofuran) are given. 3-Chlorodibenzofuran (the simplest PCDF) and benzaldehyde are important low temperature products produced by O2 (1∆) in reactors (1) and (2). Both O2 (1∆) and ground state O2 (3 Σ g) can displace Cl atoms from 4-chlorobiphenyl to produce polychlorobenzenes although only O2 (1Δ) produces significant yields of chlorobenzenes at low temperatures. Styrene and naphthalene also arise from O2 displacement of Cl.]]> Sat 24 Mar 2018 07:31:26 AEDT ]]> Decomposition of S-nitroso species https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28271 −1 for S-nitrosothioacetamide and S-nitrosothiourea, respectively. The electron donating effect of methyl substitution in S-nitrosothioacetamide engenders lower activation energies with the bimolecular reaction of RSNO⁺ and RS occurring within the diffusion controlled regime at an activation energy of 17.6 kJ mol−1. For S-nitrosothiourea, a further bimolecular reaction of two RSNO⁺ molecules occurs irreversibly with an activation energy of 84.4 kJ mol−1.]]> Sat 24 Mar 2018 07:28:31 AEDT ]]>