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Conjoint Professor John Mackie

Conjoint Professor

School of Engineering (Chemical Engineering)

Career Summary

Biography

Research Expertise
Focus on Chemical Engineering

Qualifications

  • Doctor of Science, University of Sydney

Keywords

  • Chemical kinetics
  • Physical chemistry
  • chemical kinetics
  • high temperature chemistry
  • quantum chemistry
  • shock waves
  • thermodynamics

Fields of Research

Code Description Percentage
020299 Atomic, Molecular, Nuclear, Particle and Plasma Physics not elsewhere classified 10
090499 Chemical Engineering not elsewhere classified 10
091499 Resources Engineering and Extractive Metallurgy not elsewhere classified 80
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Publications

For publications that are currently unpublished or in-press, details are shown in italics.


Chapter (1 outputs)

Year Citation Altmetrics Link
2012 Kundu SK, Kennedy EM, Mackie JC, Holdsworth CI, Molloy TS, Dlugogorski BZ, 'Conversion of HFC-134A to noncrosslinked fluoropolymer in a nonthermal plasma', Nonequilibrium Processes in Plasma, Combustion and Atmosphere, Torus Press, Moscow 165-173 (2012) [B1]
Co-authors Eric Kennedy, Clovia Holdsworth

Journal article (168 outputs)

Year Citation Altmetrics Link
2020 Yan P, Drewery M, Mensah J, Mackie JC, Kennedy E, Stockenhuber M, 'Study on Catalyst Deactivation During the Hydrodeoxygenation of Model Compounds', TOPICS IN CATALYSIS, (2020)
DOI 10.1007/s11244-020-01310-2
Co-authors Michael Stockenhuber, Eric Kennedy
2020 Zhao G, Drewery M, Mackie J, Oliver T, Kennedy EM, Stockenhuber M, 'The Catalyzed Conversion of Methane to Value-Added Products', Energy Technology, 8 (2020) [C1]
DOI 10.1002/ente.201900665
Citations Scopus - 1Web of Science - 1
Co-authors Michael Stockenhuber, Eric Kennedy
2019 Dharmarathne NK, Mackie JC, Lucas J, Kennedy EM, Stockenhuber M, 'Mechanisms of thermal decomposition of cyclodiene pesticides, identification and possible mitigation of their toxic products', Proceedings of the Combustion Institute, 37 1143-1150 (2019) [C1]
DOI 10.1016/j.proci.2018.06.121
Citations Scopus - 3Web of Science - 3
Co-authors Michael Stockenhuber, Eric Kennedy, John Lucas
2019 Dharmarathne NK, Mackie JC, Kennedy EM, Stockenhuber M, 'Thermal oxidation of dieldrin and concomitant formation of toxic products including polychlorinated dibenzo-p-dioxin and dibenzofuran (PCDD/F)', Chemosphere, 225 209-216 (2019) [C1]
DOI 10.1016/j.chemosphere.2019.03.010
Co-authors Michael Stockenhuber, Eric Kennedy
2019 Hou S, Altarawneh M, Kennedy EM, Mackie JC, Weber R, Dlugogorski BZ, 'Formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) from oxidation of 4,4'-dichlorobiphenyl (4,4'-DCB)', Proceedings of the Combustion Institute, 37 1075-1082 (2019) [C1]
DOI 10.1016/j.proci.2018.05.045
Citations Scopus - 5Web of Science - 4
Co-authors Eric Kennedy
2019 Mackie JC, Kennedy EM, 'Pyrolysis of Glyphosate and Its Toxic Products', ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53 13742-13747 (2019) [C1]
DOI 10.1021/acs.est.9b04983
Citations Scopus - 1Web of Science - 2
Co-authors Eric Kennedy
2018 Kennedy EM, Mackie JC, 'Mechanism of the Thermal Decomposition of Chlorpyrifos and Formation of the Dioxin Analog, 2,3,7,8-Tetrachloro-1,4-dioxino-dipyridine (TCDDpy)', Environmental Science and Technology, 52 7327-7333 (2018) [C1]
DOI 10.1021/acs.est.8b01626
Citations Scopus - 4Web of Science - 4
Co-authors Eric Kennedy
2018 Gaikwad V, Kennedy E, Mackie J, Holdsworth C, Molloy T, Kundu S, et al., 'Process for Chloroform Decomposition: Nonthermal Plasma Polymerization with Methane and Hydrogen', INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57 9075-9082 (2018) [C1]
DOI 10.1021/acs.iecr.8b01413
Co-authors Michael Stockenhuber, Eric Kennedy, Clovia Holdsworth
2017 Altarawneh M, Jansson S, Kennedy EM, Mackie JC, Hou S, Dlugogorski BZ, 'Oxidation of 4-bromo-4'-chlorobiphenyl, model species for forming mixed halogenated aromatic compounds', International Journal of Environment and Pollution, 61 243-243 (2017)
DOI 10.1504/ijep.2017.10008686
Co-authors Eric Kennedy
2017 Hou S, Dlugogorski BZ, Mackie JC, Kennedy EM, Jansson S, Altarawneh M, 'Oxidation of 4-bromo-4'-chlorobiphenyl, model species for forming mixed halogenated aromatic compounds', International Journal of Environment and Pollution, 61 243-260 (2017) [C1]
DOI 10.1504/IJEP.2017.087760
Citations Scopus - 2Web of Science - 3
Co-authors Eric Kennedy
2017 Dharmarathne NK, Mackie JC, Kennedy EM, Stockenhuber M, 'Gas phase pyrolysis of endosulfan and formation of dioxin precursors of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F)', PROCEEDINGS OF THE COMBUSTION INSTITUTE, 36 1119-1127 (2017) [C1]
DOI 10.1016/j.proci.2016.05.001
Citations Scopus - 8Web of Science - 4
Co-authors Michael Stockenhuber, Eric Kennedy
2017 Dharmarathne NK, Mackie JC, Kennedy EM, Stockenhuber M, 'Mechanism and Rate of Thermal Decomposition of Hexachlorocyclopentadiene and Its Importance in PCDD/F Formation from the Combustion of Cyclodiene Pesticides', JOURNAL OF PHYSICAL CHEMISTRY A, 121 5871-5883 (2017) [C1]
DOI 10.1021/acs.jpca.7b05209
Citations Scopus - 4Web of Science - 3
Co-authors Eric Kennedy, Michael Stockenhuber
2016 Kundu SK, Kennedy EM, Mackie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Effect of methane on the conversion of HFC-134a in a dielectric barrier discharge non-equilibrium plasma reactor', Chemical Engineering Journal, 284 412-421 (2016) [C1]

© 2015 Elsevier B.V. The effect of methane on the conversion of HFC-134a (CF3CH2F) in a dielectric barrier discharge non-equilibrium plasma reactor was examined. Reactions were co... [more]

© 2015 Elsevier B.V. The effect of methane on the conversion of HFC-134a (CF3CH2F) in a dielectric barrier discharge non-equilibrium plasma reactor was examined. Reactions were conducted in an argon bath gas and in the absence of oxygen and nitrogen. The products of the reaction include H2, HF, CHF3, CH2F2, C2H6, C3H8, C2H3F, CHF2CHF2, C2H4F2, C3H7F as well as a polymeric solid deposit. The polymeric materials are predominantly fluorine containing random copolymers, which can be categorised as fluoropolymers, constituted from various functional groups including CF3, CF2, CHF, CHF2, CH2F, CH2 and CH3. While the presence of methane in the feed stream reduces the conversion level of CF3CH2F, it also modifies the polymer architecture. The addition of 1.25% methane with 12.5% CF3CH2F in an argon bath gas at 100cm3min-1 feed rate reduces the conversion of CF3CH2F from 74.5% to 46.8% and increases the formation of HF from 1500µmolh-1 to 2640µmolh-1. The effect of methane addition on the electrical discharge and the reaction pathways are discussed.

DOI 10.1016/j.cej.2015.08.122
Citations Scopus - 7Web of Science - 7
Co-authors Eric Kennedy, Clovia Holdsworth
2016 Gaikwad V, Kennedy E, Mackie J, Holdsworth C, Molloy S, Kundu S, et al., 'Reaction of dichloromethane under non-oxidative conditions in a dielectric barrier discharge reactor and characterisation of the resultant polymer', Chemical Engineering Journal, 290 499-506 (2016) [C1]

© 2016 Elsevier B.V. This paper presents the results of dichloromethane (DCM) decomposition to polymers utilising dielectric barrier discharge under non-oxidative reaction conditi... [more]

© 2016 Elsevier B.V. This paper presents the results of dichloromethane (DCM) decomposition to polymers utilising dielectric barrier discharge under non-oxidative reaction conditions. The conversion levels, mass balance, reaction mechanism and polymer characterisation in relation to DCM reaction are presented in this paper. Reaction pathways describing the decomposition of DCM and subsequent formation of the major products are outlined. Speculation of the mechanism of formation of CHCl3 and C2HCl3 are supported by quantum chemical calculations. In addition, the effect of introducing methane in the reaction feed on the conversion level of DCM and the polymer structure is also examined in this paper.

DOI 10.1016/j.cej.2015.12.105
Citations Scopus - 2Web of Science - 2
Co-authors Clovia Holdsworth, Michael Stockenhuber, Eric Kennedy
2016 Kundu SK, Kennedy EM, Mackie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Experimental investigation of the reaction of HCFC-22 and methane in a dielectric barrier discharge non-equilibrium plasma', Chemical Engineering Journal, 301 73-82 (2016) [C1]

© 2016 Elsevier B.V. A dielectric barrier discharge non-equilibrium plasma was employed to study the reaction of HCFC-22 (CHClF2) with methane (in an argon bath gas) at atmospheri... [more]

© 2016 Elsevier B.V. A dielectric barrier discharge non-equilibrium plasma was employed to study the reaction of HCFC-22 (CHClF2) with methane (in an argon bath gas) at atmospheric pressure and in the absence of oxygen and nitrogen. The reaction produced a fluorine-containing polymeric product, as well as gaseous species including H2, HF, HCl, CHF3, C2H3F, CH3Cl, CH2ClF, C2HClF4, CHCl2F, CH2Cl2 and CCl2F2. While the main polymeric fraction is non-crosslinked, a small portion of the solid product is crosslinked. The polymers contain a wide range of functional groups including CH3, CH2, CHCl, CHF, CHClF, CHF2, CF2 and CF3. The conversion level of CHClF2 increased from 53% to 78%, with an increment in input energy density from 3 kJ L-1 to 13 kJ L-1. A reaction mechanism is proposed explaining the formation of gaseous as well as polymeric products.

DOI 10.1016/j.cej.2016.04.133
Citations Scopus - 2Web of Science - 1
Co-authors Eric Kennedy, Clovia Holdsworth
2016 Dharmarathne NK, Mackie JC, Kennedy EM, Stockenhuber M, 'Gas Phase Thermal Oxidation of Endosulfan and Formation of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans', ENVIRONMENTAL SCIENCE & TECHNOLOGY, 50 10106-10113 (2016) [C1]
DOI 10.1021/acs.est.6b03280
Citations Scopus - 6Web of Science - 4
Co-authors Michael Stockenhuber, Eric Kennedy
2016 Kundu SK, Kennedy EM, Mackie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Experimental Study on the Reaction of CCl3F and CH4 in a Dielectric Barrier Discharge Nonequilibrium Plasma Reactor', INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55 463-471 (2016) [C1]
DOI 10.1021/acs.iecr.5b04010
Citations Scopus - 1Web of Science - 1
Co-authors Clovia Holdsworth, Eric Kennedy
2015 Dorado JB, Dlugogorski BZ, Kennedy EM, Mackie JC, Gore J, Altarawneh M, 'S-Nitrosation of Aminothiones.', J Org Chem, 80 6951-6958 (2015) [C1]
DOI 10.1021/acs.joc.5b00313
Citations Scopus - 2Web of Science - 2
Co-authors Eric Kennedy
2015 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Thermodynamic stability and structure of cuprous chloride surfaces: A DFT investigation', Physical Chemistry Chemical Physics, 17 7038-7045 (2015) [C1]

This journal is © the Owner Societies 2015. Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of... [more]

This journal is © the Owner Societies 2015. Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated structures are more stable than the Cu-terminated configurations, and that the defective CuCl(110)-Cu structure is more stable than the stoichiometric CuCl(110) surface. The equilibrium shape of a cuprous chloride nanostructure terminated by low-index CuCl surfaces has also been predicted using a Wulff construction. It was found that the (110) facets dominate at low chlorine concentration. As the chlorine concentration is increased, however, the contributions of the (100) and (111) facets to the Wulff construction also increase giving the crystal a semi-prism shape. At high chlorine concentration, and close to the rich limit, the (111) facets were found to be the only contributors to the Wulff construction, resulting in prismatic nanocrystals.

DOI 10.1039/c4cp05340k
Citations Scopus - 7Web of Science - 6
Co-authors Michael Gladys, Eric Kennedy, Marian Radny
2015 Dorado JB, Dlugogorski BZ, Kennedy EM, Mackie JC, Gore J, Altarawneh M, 'Decomposition of S-nitroso species', RSC ADVANCES, 5 29914-29923 (2015) [C1]
DOI 10.1039/c5ra03292j
Citations Scopus - 5Web of Science - 5
Co-authors Eric Kennedy
2014 Kundu SK, Kennedy EM, MacKie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Nonequilibrium plasma polymerization of HFC-134a in a dielectric barrier discharge reactor: Polymer characterization and a proposed mechanism for polymer formation', IEEE Transactions on Plasma Science, 42 3095-3100 (2014) [C1]

© 2014 IEEE. Nonequilibrium plasma polymerization of hydrofluorocarbon HFC-134a CF3 CH2F in argon bath gas has been studied in a dielectric barrier discharge reactor at atmospheri... [more]

© 2014 IEEE. Nonequilibrium plasma polymerization of hydrofluorocarbon HFC-134a CF3 CH2F in argon bath gas has been studied in a dielectric barrier discharge reactor at atmospheric pressure and in the absence of oxygen and nitrogen. The reaction resulted in the formation of a polymeric solid fraction and the noncrosslinked properties of this material assisted in its characterization by solution state 13C} and 19F nuclear magnetic resonance spectroscopy. Gel permeation chromatography revealed that the polymers include low (number average molecular weight, Mn values between 900 and 3000g~mol-1 and high (Mn approximately 60000 g~mol-1 molecular weight fractions. A detailed polymerization mechanism is proposed, based on the published literature and the findings of the current investigation.

DOI 10.1109/TPS.2014.2303485
Citations Scopus - 5Web of Science - 5
Co-authors Eric Kennedy, Clovia Holdsworth
2014 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Stockenhuber M, et al., 'Water formation via HCl oxidation on Cu(100)', APPLIED SURFACE SCIENCE, 299 156-161 (2014) [C1]
DOI 10.1016/j.apsusc.2014.01.204
Citations Scopus - 3Web of Science - 3
Co-authors Marian Radny, Eric Kennedy, Michael Stockenhuber, Michael Gladys
2014 Gaikwad V, Kennedy E, Mackie J, Holdsworth C, Molloy S, Kundu S, et al., 'Reaction of carbon tetrachloride with methane in a non-equilibrium plasma at atmospheric pressure, and characterisation of the polymer thus formed', Journal of Hazardous Materials, 280 38-45 (2014) [C1]

In this paper we focus on the development of a methodology for treatment of carbon tetrachloride utilising a non-equilibrium plasma operating at atmospheric pressure, which is not... [more]

In this paper we focus on the development of a methodology for treatment of carbon tetrachloride utilising a non-equilibrium plasma operating at atmospheric pressure, which is not singularly aimed at destroying carbon tetrachloride but rather at converting it to a non-hazardous, potentially valuable commodity. This method encompasses the reaction of carbon tetrachloride and methane, with argon as a carrier gas, in a quartz dielectric barrier discharge reactor. The reaction is performed under non-oxidative conditions. Possible pathways for formation of major products based on experimental results and supported by quantum chemical calculations are outlined in the paper. We elucidate important parameters such as carbon tetrachloride conversion, product distribution, mass balance and characterise the chlorinated polymer formed in the process. © 2014 Elsevier B.V.

DOI 10.1016/j.jhazmat.2014.07.049
Citations Scopus - 4Web of Science - 3
Co-authors Clovia Holdsworth, Michael Stockenhuber, Eric Kennedy
2014 Kundu SK, Kennedy EM, MacKie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Characterization of polymer synthesized from the nonequilibrium plasma conversion of CFC-12 and methane in a dielectric barrier discharge reactor', Industrial and Engineering Chemistry Research, 53 19380-19386 (2014) [C1]

© 2014 American Chemical Society. A dielectric barrier discharge (DBD) nonequilibrium plasma reactor was employed to polymerize CFC-12 (CCl2F2, dichlorodifluoromethane) at atmosph... [more]

© 2014 American Chemical Society. A dielectric barrier discharge (DBD) nonequilibrium plasma reactor was employed to polymerize CFC-12 (CCl2F2, dichlorodifluoromethane) at atmospheric pressure. The plasma polymerization of this saturated halogenated hydrocarbon was conducted in the presence of methane as reactant, in an argon bath gas and where the reaction environment was free from oxygen and nitrogen. The reaction resulted in the formation of non-cross-linked polymer product and whereby the non-cross-linked nature of the polymer enabled its characterization by solution state 13C and 19F nuclear magnetic resonance (NMR) spectroscopic analysis. The generated polymer was also analyzed by Fourier transform infrared (FTIR) spectrometry, and the spectra thus obtained were consistent with the analysis by NMR. The analyses of NMR and FTIR spectroscopy reveal the formation of fluoropolymers from the conversion of CFC-12.

DOI 10.1021/ie502564t
Citations Scopus - 4Web of Science - 4
Co-authors Eric Kennedy, Clovia Holdsworth
2013 Altarawneh MK, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Rate constants for reactions of ethylbenzene with hydroperoxyl radical', Combustion and Flame, 160 9-16 (2013) [C1]

A central step in the low-temperature oxidation of hydrocarbons is the abstraction of H by the hydroperoxyl radical (HO2). In this study, reaction rate constants are derived theor... [more]

A central step in the low-temperature oxidation of hydrocarbons is the abstraction of H by the hydroperoxyl radical (HO2). In this study, reaction rate constants are derived theoretically for H abstraction by HO2 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 HO2 at the four possible aromatic sites. Potential energy surface is mapped out based on the results of computations performed with the composite CBS-QB3 theoretical method. Rate constants are fitted to modified Arrhenius forms in the wide temperature range of 300-2000K. The dominant channel at all temperatures is found to be H abstraction from the secondary C of the ethyl chain with a rate constant expression of k=1.28×10-24T3.70exp-5100Tcm3molecule-1s-1. Abstraction from the primary C also contributes significantly at higher temperatures (>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. © 2012.

DOI 10.1016/j.combustflame.2012.08.008
Citations Scopus - 17Web of Science - 16
Co-authors Eric Kennedy
2013 Venpin WKPF, Kennedy EM, MacKie JC, Dlugogorski BZ, 'Comparative study of the physicochemical properties of ortho-substituted aromatic nitroso compounds', Journal of Chemical and Engineering Data, 58 1005-1010 (2013) [C1]

C-Nitroso compounds represent a class of chemical species with radical spin trapping capacity. They are widely employed to scavenge nitric oxide (NO) in biological and chemical sy... [more]

C-Nitroso compounds represent a class of chemical species with radical spin trapping capacity. They are widely employed to scavenge nitric oxide (NO) in biological and chemical systems and prospectively could be applied to reduce and control NO formation from important chemical processes. In this study, we examined the physicochemical properties of four ortho-substituted aromatic nitroso compounds, 3,5-dibromo-4-nitrosobenzenesulfonate (DBNBS), 4-nitrosobenzenesulfonate (NBS), 3,5-dimethyl-4-nitrosobenzenesulfonate (DMNBS), and 3,5-dichloro-4-nitrosobenzenesulfonate (DCNBS). These compounds, like most C-nitroso spin traps, exist in a monomer-dimer equilibrium, and only the monomeric form is active as a free radical spin scavenger. The influence of the aromatic ring substituent(s) on the dissociation of the dimer to give the monomer was investigated using UV-vis spectrophotometry. We describe the thermodynamic and kinetic parameters associated with the monomer-dimer equilibria, which allow us to provide a mechanistic understanding of NO trapping by C-nitroso compounds. © 2013 American Chemical Society.

DOI 10.1021/je400016c
Citations Scopus - 4Web of Science - 4
Co-authors Eric Kennedy
2013 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Roles of peroxides and unsaturation in spontaneous heating of linseed oil', Fire Safety Journal, 61 108-115 (2013) [C1]

This contribution aims to elucidate the chemical aspects of the autoxidation of linseed oil that may lead to self-heating and fires, especially for linseed oil doped with salts of... [more]

This contribution aims to elucidate the chemical aspects of the autoxidation of linseed oil that may lead to self-heating and fires, especially for linseed oil doped with salts of transition metals, in the presence of an additional fuel, such as cotton. We examine the formation of peroxides, which function as important intermediates in the autoxidation reaction. In particular, we describe the relationship between the formation of peroxides and changes in the degree of unsaturation, together with other structural and compositional modifications occurring in the molecules of unsaturated fatty acid esters. Transition metal salt catalysts were found to decompose peroxides which had built up during the autoxidation reaction of linseed oil, thereby increasing the number of reactive radicals and resulting in higher product yields. Higher temperatures increased the rate of peroxide decomposition. The overall activation energy for peroxide formation corresponds to 71±1 kJ mol -1. FTIR analysis of oil film demonstrated the progressive decrease in the concentration of cis non-conjugated double bonds, formation of trans conjugated double bonds, appearance of hydroxyl groups and the broadening of the carbonyl peak. The overall rate of disappearance of double bonds follows first order kinetics with a rate constant of 0.030±0.007 h-1. © 2013 Elsevier Ltd.

DOI 10.1016/j.firesaf.2013.07.005
Citations Scopus - 2Web of Science - 1
Co-authors Eric Kennedy
2013 Venpin WKPF, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Trapping of Nitric Oxide, Generated during Sensitization of Ammonium Nitrate Emulsion Explosive, by Aromatic Nitroso Sulfonates', INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 52 10561-10568 (2013) [C1]
DOI 10.1021/ie400263t
Citations Scopus - 1Web of Science - 1
Co-authors Eric Kennedy
2013 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Theoretical investigation into the low-temperature oxidation of ethylbenzene', PROCEEDINGS OF THE COMBUSTION INSTITUTE, 34 315-323 (2013) [C1]
DOI 10.1016/j.proci.2012.06.066
Citations Scopus - 12Web of Science - 12
Co-authors Eric Kennedy
2013 Summoogum SL, Wojtalewicz D, Altarawneh M, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) by precursor pathways in oxidation of pesticide alpha-cypermethrin', PROCEEDINGS OF THE COMBUSTION INSTITUTE, 34 3499-3507 (2013) [C1]
DOI 10.1016/j.proci.2012.06.020
Citations Scopus - 7Web of Science - 7
Co-authors Eric Kennedy
2013 Gaikwad V, Kennedy E, Mackie J, Holdsworth C, Molloy S, Kundu S, Dlugogorski B, 'Non-Oxidative Conversion of 1,2-Dichloroethane in a Non-Thermal Plasma and Characterisation of the Polymer Formed', PLASMA PROCESSES AND POLYMERS, 10 141-149 (2013) [C1]
DOI 10.1002/ppap.201200045
Citations Scopus - 4Web of Science - 4
Co-authors Clovia Holdsworth, Eric Kennedy
2013 Kundu SK, Kennedy EM, Mackie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Study on the Reaction of CCl2F2 with CH4 in a Dielectric Barrier Discharge Nonequilibrium Plasma', PLASMA PROCESSES AND POLYMERS, 10 912-921 (2013) [C1]
DOI 10.1002/ppap.201300053
Citations Scopus - 5Web of Science - 5
Co-authors Clovia Holdsworth, Eric Kennedy
2013 Hou S, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Comparative study on the formation of toxic species from 4-chlorobiphenyl in fires: Effect of catalytic surfaces', Procedia Engineering, 62 350-358 (2013) [C1]

This contribution compares the formation of toxic species, polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) and their precursors such as polychlorobenz... [more]

This contribution compares the formation of toxic species, polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) and their precursors such as polychlorobenzenes (PCBz) and polychlorophenols (PCP), during oxidation of 4-chlorobiphenyl (4-CB) in a laboratory-scale apparatus, under conditions similar to those that occur in fires and waste combustion. The experiments were conducted using two gas flow reactors made of 99.5% alumina and high purity quartz, respectively. A sampling system intercepted the gaseous products leaving the reactors, trapping the volatile organic compounds (VOC; i.e., PCBz and PCP) and PCDD/F on a XAD-2 cartridge. The analysis of VOC involved high resolution gas chromatography (HRGC) - quadrupole mass spectrometry (QMS) while HRGC - ion trap (IT) MS/MS quantitated the PCDD/F produced. For the experiments using the alumina reactor, VOC analysis revealed the formation of PCBz and PCP, commencing at temperatures as low as 400 °C. Other products included benzaldehyde, naphthalene, 3-ethylbenzaldehyde, 1-chloro-4-ethynylbenzene and benzofuran. Gaseous species such as CO, CO 2 and HCl were detected and quantitated either by Fourier transform infra-red spectroscopy (FTIR) or ion chromatography (IC). Similar products were found to form in the quartz reactor, however, their formation commenced at 500 °C, with their yields significantly lower than those found for the alumina reactor. The present measurements indicate that surface reactions govern the oxidation of 4-CB between 300 and 650 °C for the alumina reactor, and between 450 and 600 °C for the quartz reactor. At 700 °C, both reactors operate similarly, with the oxidation process dominated by the gas phase reactions. With respect to dibenzo-p-dioxins and dibenzofurans, only isomers of chlorinated monochlorodibenzofuran (MCDF) and chlorinated dichlorodibenzofuran (DCDF) were found at low temperatures (300 to 450 °C), with 3-MCDF as the dominant congener. In our system, they appear to form in gas phase reactions involving 4-CB and singlet oxygen (1Ag O2), the latter generated on the reactor walls. The present results indicate that the combustion of 4-CB in fires will be dominated by catalytic surfaces of fly ash below 600 °C, and by gas-phase kinetics above 700 °C. © 2013 International Association for Fire Safety Science.

DOI 10.1016/j.proeng.2013.08.075
Citations Scopus - 5Web of Science - 5
Co-authors Eric Kennedy
2013 Ahmad K, Mowla O, Kennedy EM, Dlugogorski BZ, Mackie JC, Stockenhuber M, 'A Melamine-Modified ß-Zeolite with Enhanced CO2 Capture Properties', Energy Technology, 1 345-349 (2013) [C1]
DOI 10.1002/ente.201300027
Citations Scopus - 12Web of Science - 11
Co-authors Michael Stockenhuber, Eric Kennedy
2012 Summoogum S, Altarawneh M, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Oxidation of dibenzo-p-dioxin: Formation of initial products, 2-methylbenzofuran and 3-hydro-2-methylenebenzofuran', Combustion and Flame, 159 3056-3065 (2012) [C1]
Citations Scopus - 6Web of Science - 5
Co-authors Eric Kennedy
2012 Rayson MS, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Accurate rate constants for decomposition of aqueous nitrous acid', Inorganic Chemistry, 51 2178-2185 (2012) [C1]
Citations Scopus - 30Web of Science - 28
Co-authors Eric Kennedy
2012 Chen K, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Determination of toxic products released in combustion of pesticides', Progress in Energy and Combustion Science, 38 400-418 (2012) [C1]
Citations Scopus - 18Web of Science - 15
Co-authors Eric Kennedy
2012 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Identification and quantitation of volatile organic compounds from oxidation of linseed oil', Industrial & Engineering Chemistry Research, 51 5645-5652 (2012) [C1]
Citations Scopus - 21Web of Science - 22
Co-authors Eric Kennedy
2012 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Mechanism of formation of volatile organic compounds from oxidation of linseed oil', Industrial & Engineering Chemistry Research, 51 5653-5661 (2012) [C1]
Citations Scopus - 13Web of Science - 12
Co-authors Eric Kennedy
2012 Venpin WKPF, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Mechanistic study of trapping of NO by 3,5-dibromo-4-nitrosobenzene sulfonate', Industrial & Engineering Chemistry Research, 51 14325-14336 (2012) [C1]
Citations Scopus - 3Web of Science - 3
Co-authors Eric Kennedy
2012 Kennedy EM, Kundu SK, Mackie JC, Holdsworth CI, Molloy TS, Gaikwad VV, Dlugogorski BZ, 'Conversion of fluorine-containing ozone-depleting and greenhouse gases to valuable polymers in a nonthermal plasma', Industrial and Engineering Chemistry Research, 51 11279-11283 (2012) [C1]
Citations Scopus - 17Web of Science - 17
Co-authors Clovia Holdsworth, Eric Kennedy
2012 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Low temperature oxidation of linseed oil: A review', Fire Science Reviews, 1 (2012) [C1]
DOI 10.1186/2193-0414-1-3
Co-authors Eric Kennedy
2011 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Oxidation reactions and spontaneous ignition of linseed oil', Proceedings of the Combustion Institute, 33 2625-2632 (2011) [C1]
DOI 10.1016/j.proci.2010.06.096
Citations Scopus - 10Web of Science - 6
Co-authors Eric Kennedy
2011 Chen K, Wojtalewicz DA, Altarawneh M, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) in oxidation of captan pesticide', Proceedings of the Combustion Institute, 33 701-708 (2011) [C1]
DOI 10.1016/j.proci.2010.07.069
Citations Scopus - 22Web of Science - 18
Co-authors Eric Kennedy
2011 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Chlorination of the Cu(110) surface and copper nanoparticles: A density functional theory study', Journal of Physical Chemistry C, 115 13412-13419 (2011) [C1]
DOI 10.1021/jp2036372
Citations Scopus - 18Web of Science - 17
Co-authors Michael Gladys, Marian Radny, Eric Kennedy
2011 Balucan RD, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Optimization of antigorite heat pre-treatment via kinetic modeling of the dehydroxylation reaction for CO2 mineralization', Greenhouse Gases: Science and Technology, 1 294-304 (2011) [C1]
DOI 10.1002/ghg.33
Citations Scopus - 17Web of Science - 16
Co-authors Eric Kennedy
2011 Altarawneh M, Al-Muhtaseb AH, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol', Journal of Computational Chemistry, 32 1725-1733 (2011) [C1]
DOI 10.1002/jcc.21756
Citations Scopus - 31Web of Science - 29
Co-authors Eric Kennedy
2011 Suleiman IA, Mackie JC, Kennedy EM, Radny MW, Dlugogorski BZ, 'Quantum chemical study of copper (II) chloride and the Deacon reaction', Chemical Physics Letters, 501 215-220 (2011) [C1]
DOI 10.1016/j.cplett.2010.11.030
Citations Scopus - 9Web of Science - 9
Co-authors Eric Kennedy, Marian Radny
2011 Chen K, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Air pollutants formed in thermal decomposition of folpet fungicide under oxidative conditions', Environmental Science & Technology, 45 554-560 (2011) [C1]
DOI 10.1021/es102652w
Citations Scopus - 7Web of Science - 4
Co-authors Eric Kennedy
2011 Rayson MS, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Experimental study of decomposition of aqueous nitrosyl thiocyanate', Inorganic Chemistry, 50 7440-7452 (2011) [C1]
DOI 10.1021/ic102445d
Citations Scopus - 10Web of Science - 10
Co-authors Eric Kennedy
2011 Summoogum S, Mackie JC, Kennedy EM, Delichatsios M, Dlugogorski BZ, 'Formation of toxic species and precursors of PCDD/F in thermal decomposition of alpha-cypermethrin', Chemosphere, 85 143-150 (2011) [C1]
Citations Scopus - 8Web of Science - 5
Co-authors Eric Kennedy
2011 Chen K, Mackie JC, Wojtalewicz DA, Kennedy EM, Dlugogorski BZ, 'Toxic pollutants emitted from thermal decomposition of phthalimide compounds', Journal of Hazardous Materials, 187 407-412 (2011) [C1]
DOI 10.1016/j.jhazmat.2011.01.040
Citations Scopus - 4Web of Science - 4
Co-authors Eric Kennedy
2011 Han W, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Mechanistic study of the reaction of CHF3 with CH4', Chemical Engineering Journal, 166 822-831 (2011) [C1]
DOI 10.1016/j.cej.2010.11.049
Citations Scopus - 15Web of Science - 15
Co-authors Eric Kennedy
2011 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface', Physical Chemistry Chemical Physics, 13 10306-10311 (2011) [C1]
DOI 10.1039/c0cp02211j
Citations Scopus - 18Web of Science - 17
Co-authors Marian Radny, Michael Gladys, Eric Kennedy
2010 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Interaction of Chlorine and Oxygen with the Cu(100) Surface', The Journal of Physical Chemistry C, 114 19048-19054 (2010) [C1]
DOI 10.1021/jp1078983
Citations Scopus - 10Web of Science - 10
Co-authors Marian Radny, Eric Kennedy, Michael Gladys
2010 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Theoretical study of reactions of HO2 in low-temperature oxidation of benzene', Combustion and Flame, 157 1325-1330 (2010) [C1]
DOI 10.1016/j.combustflame.2009.12.020
Citations Scopus - 13Web of Science - 13
Co-authors Eric Kennedy
2010 Chen K, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Thermal decomposition of captan and formation pathways of toxic air pollutants', Environmental Science & Technology, 44 4149-4154 (2010) [C1]
DOI 10.1021/es9037935
Citations Scopus - 13Web of Science - 11
Co-authors Eric Kennedy
2010 Han W, Kennedy EM, Liu H, Li Y, Adesina AA, Mackie JC, Dlugogorski BZ, 'Catalytic pyrolysis of CHF3 over activated carbon and activated carbon supported potassium catalyst', Journal of Fluorine Chemistry, 131 698-703 (2010) [C1]
DOI 10.1016/j.jfluchem.2010.03.002
Citations Scopus - 12Web of Science - 12
Co-authors Eric Kennedy
2010 Han W, Kennedy EM, Kundu SK, Mackie JC, Adesina AA, Dlugogorski BZ, 'Experimental and chemical kinetic study of the pyrolysis of trifluoroethane and the reaction of trifluoromethane with methane', Journal of Fluorine Chemistry, 131 751-760 (2010) [C1]
DOI 10.1016/j.jfluchem.2010.03.012
Citations Scopus - 35Web of Science - 31
Co-authors Eric Kennedy
2010 Alsoufi A, Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals', Journal of Molecular Structure: THEOCHEM, 958 106-115 (2010) [C1]
DOI 10.1016/j.theochem.2010.07.036
Citations Scopus - 5Web of Science - 5
Co-authors Eric Kennedy
2010 Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, et al., 'Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study', Applied Surface Science, 256 4764-4770 (2010) [C1]
DOI 10.1016/j.apsusc.2010.01.101
Citations Scopus - 6Web of Science - 6
Co-authors Marian Radny, Eric Kennedy
2010 Han W, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Conversion of CHF3 to CH2=CF2 via reaction with CH4 in the presence of CBrF3: An experimental and kinetic modelling study', Journal of Hazardous Materials, 180 181-187 (2010) [C1]
DOI 10.1016/j.jhazmat.2010.04.011
Citations Scopus - 19Web of Science - 18
Co-authors Eric Kennedy
2010 Han W, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Conversion of a CFCs, HFCs and HCFCs waste mixture via reaction with methane', Journal of Hazardous Materials, 184 696-703 (2010) [C1]
DOI 10.1016/j.jhazmat.2010.08.095
Citations Scopus - 5Web of Science - 5
Co-authors Eric Kennedy
2010 Han W, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Effect of methanol on the gas-phase reaction of trifluoromethane with methane', Industrial & Engineering Chemistry Research, 49 8406-8414 (2010) [C1]
DOI 10.1021/ie100349x
Citations Scopus - 9Web of Science - 9
Co-authors Eric Kennedy
2010 Han W, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Synthesis of vinylidene fluoride via reaction of chlorodifluoromethane (HCFC-22) with methane', Industrial and Engineering Chemistry Research, 49 6010-6019 (2010) [C1]
DOI 10.1021/ie100338j
Citations Scopus - 5Web of Science - 4
Co-authors Eric Kennedy
2010 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Theoretical study of unimolecular decomposition of catechol', Journal of Physical Chemistry A, 114 1060-1067 (2010) [C1]
DOI 10.1021/jp909025s
Citations Scopus - 35Web of Science - 32
Co-authors Eric Kennedy
2010 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Thermochemical properties and decomposition pathways of three isomeric semiquinone radicals', Journal of Physical Chemistry A, 114 1098-1108 (2010) [C1]
DOI 10.1021/jp9091706
Citations Scopus - 27Web of Science - 27
Co-authors Eric Kennedy
2010 Rayson MS, Altarawneh M, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Theoretical study of the ammonia-hypochlorous acid reaction mechanism', Journal of Physical Chemistry A, 114 2597-2606 (2010) [C1]
DOI 10.1021/jp9088657
Citations Scopus - 27Web of Science - 27
Co-authors Eric Kennedy
2010 Altarawneh M, Al-Muhtaseb AH, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol Isomers', Journal of Physical Chemistry A, 114 11751-11760 (2010) [C1]
DOI 10.1021/jp1054765
Citations Scopus - 5Web of Science - 4
Co-authors Eric Kennedy
2009 Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, et al., 'A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO', Journal of Chemical Physics, 130 184505 (2009) [C1]
DOI 10.1063/1.3123534
Citations Scopus - 23Web of Science - 23
Co-authors Eric Kennedy, Marian Radny
2009 Altarawneh M, Carrizo D, Ziolkowski AM, Kennedy EM, Dlugogorski BZ, Mackie JC, 'Pyrolysis of permethrin and formation of precursors of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) under non-oxidative conditions', Chemosphere, 74 1435-1443 (2009) [C1]
DOI 10.1016/j.chemosphere.2008.12.033
Citations Scopus - 23Web of Science - 20
Co-authors Eric Kennedy
2009 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)', Progress in Energy and Combustion Science, 35 245-274 (2009) [C1]
DOI 10.1016/j.pecs.2008.12.001
Citations Scopus - 301Web of Science - 271
Co-authors Eric Kennedy
2008 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Quantum chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: Unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O-2', Journal of Physical Chemistry A, 112 3680-3692 (2008) [C1]
DOI 10.1021/jp712168n
Citations Scopus - 30Web of Science - 31
Co-authors Eric Kennedy
2008 Altarawneh M, Kennedy EM, Dlugogorski BZ, Mackie JC, 'Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions', Journal of Physical Chemistry A, 112 6960-6967 (2008) [C1]
DOI 10.1021/jp800093j
Citations Scopus - 27Web of Science - 25
Co-authors Eric Kennedy
2008 Han W, Yu H-S, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Conversion of CHF3 to CH2 = CF2 via reaction with CH4 and CaBr2', Environmental Science & Technology, 42 5795-5799 (2008) [C1]
DOI 10.1021/es8004877
Citations Scopus - 18Web of Science - 18
Co-authors Eric Kennedy
2008 Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, '2-chlorophenol adsorption on Cu(100): First-principles density functional study', Surface Science, 602 1554-1562 (2008) [C1]
DOI 10.1016/j.susc.2008.02.029
Citations Scopus - 11Web of Science - 11
Co-authors Eric Kennedy, Marian Radny
2008 Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study', Applied Surface Science, 254 4218-4224 (2008) [C1]
DOI 10.1016/j.apsusc.2008.01.045
Citations Scopus - 23Web of Science - 23
Co-authors Eric Kennedy, Marian Radny
2008 Yu H, Kennedy EM, Ong W-H, Mackie JC, Han W, Dlugogorski BZ, 'Experimental and kinetic studies of gas-phase pyrolysis of n-C4F10', Industrial & Engineering Chemistry Research, 47 2579-2584 (2008) [C1]
DOI 10.1021/ie071400z
Citations Scopus - 12Web of Science - 11
Co-authors Eric Kennedy
2007 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol', Journal of Physical Chemistry A, 111 2563-2573 (2007) [C1]
DOI 10.1021/jp065558t
Citations Scopus - 64Web of Science - 63
Co-authors Eric Kennedy
2007 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Theoretical study of reaction pathways of dibenzofuran and dibenzo-p-dioxin under reducing conditions', Journal of Physical Chemistry A, 111 7133-7140 (2007) [C1]
DOI 10.1021/jp071166q
Citations Scopus - 22Web of Science - 19
Co-authors Eric Kennedy
2007 Sun Q, Mackie JC, Dlugogorski BZ, Kennedy EM, 'Theoretical exploration of the potential energy surface of the HOI -\ HIO isomerization reaction', Chemical Physics Letters, 436 68-74 (2007) [C1]
DOI 10.1016/j.cplett.2007.01.049
Citations Scopus - 6Web of Science - 6
Co-authors Eric Kennedy
2007 Sun Q, Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Catalytic effect of CuO and other transition metal oxides in formation of dioxins: Theoretical investigation of reaction between 2,4,5-trichlorophenol and NO', Environmental Science & Technology, 41 5708-5715 (2007) [C1]
DOI 10.1021/es062354h
Citations Scopus - 30Web of Science - 30
Co-authors Eric Kennedy
2007 Yu H, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Simultaneous conversion of CHClF2 and CH3Br to CH2CF2', Chemosphere, 68 2003-2006 (2007) [C1]
DOI 10.1016/j.chemosphere.2007.01.065
Citations Scopus - 10Web of Science - 10
Co-authors Eric Kennedy
2006 Yu H, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Experimental and quantum chemical study of the reaction CF2+CH3 CF2CH3 -\ CH2=CF2+H: A key mechanism in the reaction between methane and fluorocarbons', Industrial & Engineering Chemistry Research, 45 3758-3762 (2006) [C1]
DOI 10.1021/ie060221z
Citations Scopus - 14Web of Science - 14
Co-authors Eric Kennedy
2006 Yu H, Kennedy EM, Mackie JC, Dlugogorski BZ, 'An experimental and kinetic modeling study of the reaction of CHF3 with methane', Environmental Science & Technology, 40 5778-5785 (2006) [C1]
DOI 10.1021/es0604212
Citations Scopus - 21Web of Science - 20
Co-authors Eric Kennedy
2006 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Quantum chemical study of low temperature oxidation mechanism of dibenzofuran', Journal of Physical Chemistry A, 110 13560-13567 (2006) [C1]
DOI 10.1021/jp065135r
Citations Scopus - 24Web of Science - 23
Co-authors Eric Kennedy
2005 Bacskay GB, Mackie JC, 'Oxidation of CO by so

The elementary reaction SO2 + CO ¿ CO2 + SO(3¿) (1) and the subsequent reaction SO(3¿) + CO ¿ CO2 + S(3P) (2) have been studied by the application of the Gaussian-3//B3LYP quantum... [more]

The elementary reaction SO2 + CO ¿ CO2 + SO(3¿) (1) and the subsequent reaction SO(3¿) + CO ¿ CO2 + S(3P) (2) have been studied by the application of the Gaussian-3//B3LYP quantum chemical approach to characterize the potential energy surfaces and transition state kinetic analysis to derive rate coefficients. Reaction 1 is found to take place via two transition states (TS), a cis-OSOCO TS and a trans-OSOCO TS. Reaction via the cis-TS is concerted and takes place on a singlet surface. Intersystem crossing to the final products occurs after passage through the barrier on the singlet surface. The trans-TS leads to a very weakly bound singlet OSOCO intermediate that then passes through a second TS (on the triplet surface) to form the products. Reaction 2 takes place on triplet surfaces. There is a concerted reaction through a cis-SOCO TS and a weakly bound trans-SOCO has also been identified. Reaction 2 is analogous to the reaction CO + O2(3¿) ¿ CO2 + O(3P) (3), and this reaction has been reinvestigated at a similar level of theory and the rate coefficient derived by quantum chemistry is compared with experiment. The sensitive effects of trace impurities such as H2, H2O, and hydrocarbons on the accurate experimental determination of the rate coefficient of reaction 3 is discussed. Using rate coefficients for reactions 1 and 2 obtained via quantum chemical calculations, we have been unable to model the extent of decomposition of SO2 measured in a shock tube study of reaction between SO2 and CO [Bauer, S. H.; Jeffers, P.; Lifshitz, A.; Yadava, B. P. Proc. Combust. Inst. 1971, 13, 417]. In light of the known sensitivity of reaction 3 to trace impurities, we have incorporated trace amounts of H2, CH4, or H 2O, together with our rate coefficients for (1) and (2), in a kinetic model of Alzueta et al. [Combust. Flame 2001, 727, 2234], which is then shown to be able to substantially model the SO2 data of Bauer et al. In the course of this modeling study we also computed heats of formation for a number of sulfur-containing small molecules: HS, HSO, HSOH, HOSO, HS2, HSO2, HOSO2, HOSOH, and HOSHO. © 2005 American Chemical Society.

DOI 10.1021/jp045086n
Citations Scopus - 13Web of Science - 13
2005 Mackie JC, Bacskay GB, 'Quantum chemical study of the mechanism of reaction between NH (X

Reactions of ground-state NH (3¿-) radicals with H2, H2O, and CO2 have been investigated quantum chemically, whereby the stationary points of the appropriate reaction potential en... [more]

Reactions of ground-state NH (3¿-) radicals with H2, H2O, and CO2 have been investigated quantum chemically, whereby the stationary points of the appropriate reaction potential energy surfaces, that is, reactants, products, intermediates, and transition states, have been identified at the G3//B3LYP level of theory. Reaction between NH and H2 takes place via a simple abstraction transition state, and the rate coefficient for this reaction as derived from the quantum chemical calculations, k(NH + H2) = (1.1 × 10 14) exp(-20.9 kcal mol-1/RT) cm3 mol -1 s-1 between 1000 and 2000 K, is found to be in good agreement with experiment. For reaction between triplet NH and H2O, no stable intermediates were located on the triplet reaction surface although several stable species were found on the singlet surface. No intersystem crossing seam between triplet NH + H2O and singlet HNO + H 2 (the products of lowest energy) was found; hence there is no evidence to support the existence of a low-energy pathway to these products. A rate coefficient of k(NH + H2O) = (6.1 × 1013) exp(-32.8 kcal mol-1/RT) cm3 mol-1 s -1 between 1000 and 2000 K for the reaction NH (3¿) + H2O ¿ NH2 (2B) + OH (2¿) was derived from the quantum chemical results. The reverse rate coefficient, calculated via the equilibrium constant, is in agreement with values used in modeling the thermal de-NOx process. For the reaction between triplet NH and CO2, several stable intermediates on both triplet and singlet reaction surfaces were located. Although a pathway from triplet NH + CO2 to singlet HNO + CO involving intersystem crossing in an HN-CO2 adduct was discovered, no pathway of sufficiently low activation energy was discovered to compare with that found in an earlier experiment [Rohrig, M.; Wagner, H. G. Proc. Combust. Inst. 1994, 25, 993.]. © 2005 American Chemical Society.

DOI 10.1021/jp0544585
Citations Scopus - 23Web of Science - 20
2003 Haworth NL, Mackie JC, Bacskay GB, 'An ab initio quantum chemical and kinetic study of the NNH + O reaction potential energy surface: How important is this route to NO in combustion?', Journal of Physical Chemistry A, 107 6792-6803 (2003)

A detailed study of the NNH + O reaction potential energy surface using coupled cluster [CCSD(T)] and density functional (B3LYP) methods is reported. Three N2OH adducts have been ... [more]

A detailed study of the NNH + O reaction potential energy surface using coupled cluster [CCSD(T)] and density functional (B3LYP) methods is reported. Three N2OH adducts have been located on this surface: cis- and trans-ONNH and ONHN. The product channels to NO + NH, N2O + H, N2 + OH, and HNO + N have been characterized via the computation of minimum energy paths and of the appropriate transition states Rate coefficients for the reaction of NNH + O to each of these reaction channels have been computed using RRKM techniques. As the reaction flux passing to these channels in combustion systems is very sensitive to the stability of NNH, the heats of formation of this species and of the transition state leading to its formation (NN-H) were also computed via complete basis estimates of the CCSD(T) energetics based on extrapolation of aug-cc-pVxZ results with x = 5, 6 obtaining a value of ¿fH298° = 60.6 ± 0.5 kcal mol-1. Additionally, a value of k4 = 7.80 × 1010T0.642 exp(1380 cal mol-1/RT) cm3 mol-1 s-1 for the rate coefficient of the reaction NNH + O ¿ NO + NH (4) between 1000 and 2600 K was obtained. This is approximately a factor of 4 less than the previous estimate of k4 (Bozzelli, J. W.; Dean, A. M., Int. J. Chem. Kinet. 1995, 27, 1097). The new NNH rate data and thermochemistry are used to predict the level of NO produced in lean combustion in a completely stirred flow reactor. The overall conclusion arrived at on the basis of this work is that, in most combustion systems, the NNH + O pathway represents a very minor route to NO.

DOI 10.1021/jp034421p
Citations Scopus - 29Web of Science - 28
2002 Mackie JC, Bacskay GB, Haworth NL, 'Reactions of phosphorus-containing species of importance in the catalytic recombination of H + OH: Quantum chemical and kinetic studies', Journal of Physical Chemistry A, 106 10825-10830 (2002)

Four reactions of potential importance in the catalytic recombination of H + OH in the presence of phosphorus compounds have been studied by ab initio quantum chemical and RRKM me... [more]

Four reactions of potential importance in the catalytic recombination of H + OH in the presence of phosphorus compounds have been studied by ab initio quantum chemical and RRKM methods. These are the reactions HOPO + OH ¿ (HO)2PO ¿ H2O + PO2 (3), HOPO + H ¿ P(OH)2 ¿ H2O + PO (4), (HO)2PO + H ¿ P(OH)3 ¿ H2O + HOPO (5), and HOPO2 + H ¿ (HO)2PO ¿ H2O + PO2 (6). Each of these reactions takes place by recombination with small (<5 kcal mol-1) or no barrier to form an adduct. The subsequent decomposition of the adducts occurs by the elimination of H2O through four-centered transition states. The thermochemistry of these reactions including the heats of formation of each of the adducts and the appropriate transition states was computed by the Gaussian G3X and G3X2 methods. Overall rate coefficients for each of these reactions at temperatures from 1000 to 2000 K and at pressures between 1 and 10 000 Torr were computed by the MultiWell code developed by Barker (Barker, J. R. Int. J. Chem. Kinet. 2001, 33, 232). For each reaction, there is very little stabilization of the adduct; hence the reactions are essentially pressure-independent. For reaction 6, its overall rate coefficient for the addition/decomposition mechanism greatly exceeds that previously derived for an abstraction transition state (Haworth, N.L.; Bacskay, G.B.; Mackie, J.C. J. Phys. Chem. A 2002, 106, 1533-1541).

DOI 10.1021/jp025727j
Citations Scopus - 16Web of Science - 17
2002 Haworth NL, Bacskay GB, Mackie JC, 'The role of phosphorus dioxide in the H + OH recombination reaction: Ab initio quantum chemical computation of thermochemical and rate parameters', Journal of Physical Chemistry A, 106 1533-1541 (2002)

A theoretical investigation of the effects of PO2 on the H + OH radical recombination reaction is reported. The focus of the study is the computation of rate coefficients by ab in... [more]

A theoretical investigation of the effects of PO2 on the H + OH radical recombination reaction is reported. The focus of the study is the computation of rate coefficients by ab initio quantum chemical and RRKM methods for the H + PO2 and OH + PO2 recombination reactions and for the H + HOPO ¿ H2 + PO2, OH + H2 ¿ H + H2O, and H + HOPO2 ¿ H2O + PO2 abstraction reactions, which constitute a catalytic pathway for the H + OH recombination reaction (Twarowski, A. Combust. Flame 1993, 94, 91). These are a subset of Twarowski's reaction model (Twarowski, A. Combust. Flame 1995, 102, 41) that consists of 175 individual reactions and includes 17 phosphorus-containing molecules. The thermochemistry of this complete reaction model was computed using the Gaussian methods: G2, G3, and G3X. While G3X was found to be superior to G2 and G3 for the prediction of heats of formation of phosphorus-containing molecules, it underestimates the heat of formation of HOPO2 by at least 3.6 kcal mol-1, when compared with the extensive coupled cluster computations of Bauschlicher (Bauschlicher, C.W., Jr. J. Phys. Chem. 1999, 103, 11126). Consequently, the rate coefficients reported in this work are based on Bauschlicher's thermochemical data for PO2, HOPO, and HOPO2. The computed rate coefficients are consistent with the available experimental data and the results of modeling studies by Twarowski (Twarowski, A. Combust. Flame 1995, 102, 41) and Korobeinichev et al. (Korobeinichev, O.P.; Ilyin, S.B.; Bolshova, T.A.; Shvartsberg, V.M.; Chernov, A.A. Combust. Flame 2001, 125, 744). The recombination reactions are found to be substantially into the fall-off region at near atmospheric pressures.

DOI 10.1021/jp012649b
Citations Scopus - 16Web of Science - 17
2001 Peters P, Hughes CF, Ikeda E, Mackie JC, 'Toxic fumes from use of cautery on collagen- and gelatin-impregnated polyester vascular grafts', Journal of Thoracic and Cardiovascular Surgery, 121 384-386 (2001)
DOI 10.1067/mtc.2001.109548
Citations Scopus - 1Web of Science - 1
2001 Guarneri F, Ikeda E, Mackie JC, 'A study of furan as a model oxygenated reburn for nitric oxide reduction', Energy and Fuels, 15 743-750 (2001)

Reduction of NO with furan under pyrolytic and oxidative conditions is investigated. Experiments in a single pulse shock tube are performed under the conditions covering the tempe... [more]

Reduction of NO with furan under pyrolytic and oxidative conditions is investigated. Experiments in a single pulse shock tube are performed under the conditions covering the temperature range of 1210-1950 K, pressures from 12.4 to 15.3 atm, residence times of 570-1140 µs, initial NO concentrations of 300-380 ppm, and initial furan concentration of 1.44 mol % for the pyrolysis series and 0.36 mol % for the two oxidation series with equivalence ratio, f, of 5.0 and 2.4. Furan removed NO at progressively lower temperature as the equivalence ratio decreased. The maximum NO reduction achieved in the temperature range of this study is 50% for pyrolysis and 80% for the oxidation series. The only N-containing products Observed are N2 and low yields of HCN. A kinetic reaction model which reproduces the experimental data substantially is presented and this is used to compare the efficiency Of NO reduction by furan and other hydrocarbons under shock tube and stirred flow reactor conditions. The efficiency of NO removal by furan is comparable to that by propene. Acetylene is more effective than either fuel. Low-temperature conversion of NO by C2H2, however, is predicted to lead to the formation of NO2. The ability of furan, a major product of thermal decomposition of biomass, to reduce NO in the absence of O2 suggests that biomass may be an efficient and inexpensive alternative to other reburning fuels.

DOI 10.1021/ef000276s
Citations Scopus - 9Web of Science - 7
2001 Ikeda E, Mackie JC, 'An experimental and modelling study of ignition delays in shock-heated ethane-oxygen-argon mixtures inhibited by 2H-heptafluoropropane', Zeitschrift fur Physikalische Chemie, 215 997-1009 (2001)

Ignition delay times have been measured behind reflected shock waves in ethane-oxygenargon mixtures at temperatures between 1150 and 1500 K and pre-ignition pressures between 10 a... [more]

Ignition delay times have been measured behind reflected shock waves in ethane-oxygenargon mixtures at temperatures between 1150 and 1500 K and pre-ignition pressures between 10 and 14 atm. Delay times have been measured both by pressure rise and OH absorption at 307 nm. Kinetic modelling of the ignition delays has been made using the GRIMech 3.0 mechanism which with addition of several reactions involving HO2 radicals and an increase in the barrier for reaction between C2H5 and O2 can satisfactorily model delays over the studied equivalence ratios of f= 1.7 to 0.68. Addition of 2H-heptafluoropropane up to 13 mol % (of ethane) had little inhibition effect on stoichiometric ethane-oxygen-argon mixtures but inhibited ignition in a mixture of f= 1.5. A kinetic mechanism is presented to model the inhibition process. © by Oldenbourg Wissenschaftsverlag, München.

DOI 10.1524/zpch.2001.215.8.997
Citations Scopus - 7Web of Science - 5
2001 Bacskay GB, Mackie JC, 'The pyrolysis of cyclopentadiene: Quantum chemical and kinetic modelling studies of the acetylene plus propyne/allene decomposition channels', Physical Chemistry Chemical Physics, 3 2467-2473 (2001)

The thermal decomposition of cyclopentadiene to acetylene plus propyne or allene was studied using ab initio CASSCF, CASPT2, G2(MP2) as well as density functional methods. Three d... [more]

The thermal decomposition of cyclopentadiene to acetylene plus propyne or allene was studied using ab initio CASSCF, CASPT2, G2(MP2) as well as density functional methods. Three distinct reaction pathways were explored that involve 1,2-hydrogen transfers, yielding cyclic carbenes or allyl vinylidene as initial intermediates. After ring opening or a second 1,2-hydrogen transfer, the resulting open chain isomers dissociate via 1,5 sigmatropic shifts or by CC bond fission. From the computed CASSCF/CASPT2 data the appropriate RRKM rate constants for these reactions were computed and incorporated into a kinetic model containing the appropriate parameters for the conventional model of acetylene production via cyclopentadienyl, c-C5H5. The modelling studies, although not achieving quantitative agreement with experiment without some adjustment of the ab initio derived kinetic parameters, demonstrate that the proposed additional mechanism may be a major source of acetylene under a range of shock tube conditions. Consequently, the rate constant for the decomposition of c-C5H5 to C2H2 + C3H3 cannot be derived directly from existing experimental data.

DOI 10.1039/b101317n
Citations Scopus - 38Web of Science - 39
2000 Ledesma EB, Kalish MA, Nelson PF, Wornat MJ, MacKie JC, 'Formation and fate of PAH during the pyrolysis and fuel-rich combustion of coal primary tar', Fuel, 79 1801-1814 (2000)

The formation and fate of polycyclic aromatic hydrocarbons (PAH) during the pyrolysis and fuel-rich combustion of primary tar generated under rapid heating conditions have been st... [more]

The formation and fate of polycyclic aromatic hydrocarbons (PAH) during the pyrolysis and fuel-rich combustion of primary tar generated under rapid heating conditions have been studied. Experiments were performed using a quartz two-stage reactor consisting of a fluidized-bed reactor coupled to a tubular-flow reactor. Primary tar was produced in the fluidized-bed reactor by rapid coal pyrolysis at 600 °C. The freshly generated tar was subsequently reacted in the tubular-flow reactor at 1000 °C under varying oxygen concentrations covering the range from pyrolysis to stoichiometric oxidation. PAH species present in the tars recovered from the tubular-flow reactor were analyzed by high-performance liquid chromatography (HPLC). Twenty-seven PAH species, varying from 2-ring to 9-ring structures, were identified, including benzenoid PAH, fluoranthene benzologues and indene benzologues. The majority of PAH species identified from pyrolysis were also identified in the samples collected from oxidation experiments. However, three products, 9-fluorenone, cyclopenta[def]phenanthrene and indeno[1,2,3-cd]fluoranthene, were produced only during oxidizing conditions. The addition of a small amount of oxygen brought about measurable increases in the yields of the indene benzologues and 9-fluorenone, but the yields of all PAH products decreased at high oxygen concentrations, in accordance with their destruction by oxidation. Possible formation and destruction mechanisms of PAH under fuel-rich conditions have been discussed.

DOI 10.1016/S0016-2361(00)00044-2
Citations Scopus - 120Web of Science - 110
2000 Haworth NL, Smith MH, Bacskay GB, Mackie JC, 'Heats of formation of hydrofluorocarbons obtained by Gaussian-3 and related quantum chemical computations', Journal of Physical Chemistry A, 104 7600-7611 (2000)

The heats of formation of ~120 C1 and C2 hydrofluorocarbon and oxidized hydrofluorocarbon molecules, as well as of hexafluoropropene and the hexafluoropropyl radical, were compute... [more]

The heats of formation of ~120 C1 and C2 hydrofluorocarbon and oxidized hydrofluorocarbon molecules, as well as of hexafluoropropene and the hexafluoropropyl radical, were computed using the Gaussian-3 (G3) method, along with two approximations to G3, denoted G3[MP2(full)] and G3(MP4SDQ), and the G2(MP2) method. The performance of G3 is clearly superior to that of the other methods when the heats of formation are computed via atomization energies, and in general, the G3 results agree with the available good-quality experimental and theoretical data to within 2 kcal mol-1. The use of isodesmic reaction schemes improves the overall accuracy of the computed heats of formation and results in a consistent set of predictions that are largely method-independent. Although, for the majority of molecules, the G3 data agree well with the earlier theoretical predictions of Zachariah et al. (J. Phys. Chem., 1996, 100, 8737), who used the bond-additivity-corrected MP4 (BAC-MP4) method, there are significant discrepancies as well. The heats of formation of a group of small molecules consisting of the fluoroacetylenes (HCCF and C2F2, as well as C2H2) and the C2H, C2F, and formyloxyl (HCOO) radicals were also computed using the coupled-cluster method with basis sets ranging from cc-pVDZ to aug-cc-pVQZ and cc-pCVQZ, followed by extrapolation to the CBS limit and corrections for core-valence correlation and scalar relativistic effects. The predicted CBS heats of formation (in kcal mol-1) are ¿fH2980(HCCF) = 24.6 ± 1.0, ¿fH2980(C2F2) = 0.5 ± 1.0, ¿fH2980(C2H) = 135.9 ± 1.0, ¿fH2980(C2F) = 109.1 ± 1.0, and ¿fH2980(HCOO) = -30.1 ± 1.0, in good agreement with the G3 results. The current work on formyloxyl provides strong support for the experimental value of ¿fH00 = 28.6 ± 0.7 kcal mol-1 obtained by Langford et al. (J. Chem. Soc., Faraday Trans. 1997, 93, 3757). © 2000 American Chemical Society.

DOI 10.1021/jp000475c
Citations Scopus - 61Web of Science - 60
2000 Sendt K, Bacskay GB, Mackie JC, 'Pyrolysis of furan: Ab initio quantum chemical and kinetic modeling studies', Journal of Physical Chemistry A, 104 1861-1875 (2000)

The kinetics of pyrolysis of furan have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported e... [more]

The kinetics of pyrolysis of furan have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported experimental results. [Organ, P. P.; Mackie, J. C. J. Chem. Soc., Faraday Trans. 1991, 87, 815.] The kinetic model, containing rate constants derived from the ab initio calculations, can satisfactorily model the species profiles that had been obtained in shock tube experiments at three initial concentrations of furan. The thermochemistry and rate parameters of a number of key reactions have been obtained by ab initio calculations carried out at CASSCF, CASPT2, and G2-(MP2) levels of theory. The calculations suggest that two parallel processes, initiated by 1,2-H transfers that result in the formation of cyclic carbene intermediates and lead to the decomposition products CO + propyne and C2H2 + ketene (as major and minor channels, respectively), are the dominant pathways and enable the quantitative modeling of the kinetics of furan disappearance and the formation of the major products. Direct ring scission in furan, either on a singlet or triplet surface, is found to be much too energetic to contribute to any appreciable degree. No evidence was found for significant participation of a third channel producing HCO + C3H3. H atoms and C3H3 radicals arise essentially by CH fission of propyne. Hydrogen abstraction from furan by methyl radicals is, however, significant and represents the principal source of methane in the products.

DOI 10.1021/jp993537b
Citations Scopus - 84Web of Science - 74
2000 Ikeda E, Nicholls P, Mackie JC, 'A kinetic study of the oxidation of pyridine', Proceedings of the Combustion Institute, 28 1709-1716 (2000)

Oxidation of pyridine has been studied behind reflected shock waves in a single-pulse shock tube. Four mixtures of pyridine and oxygen have been studied diluted in argon. The stud... [more]

Oxidation of pyridine has been studied behind reflected shock waves in a single-pulse shock tube. Four mixtures of pyridine and oxygen have been studied diluted in argon. The studied equivalence ratios were f = 4.82, 2.33, 1.21, and 0.60, ranging from very fuel rich to fuel lean. The temperature range was from 1000 to 2200 K, pressures ranged from 8.0 to 20 atm, and reaction residence times behind the reflected shock front ranged from 600 to 1100 µs. In the richest mixture, non-oxygenated products were similar to those produced in pyrolysis, except that N2 and pyrrole, products not observed in pyrolysis, were also formed. At the lowest temperatures at which products could be detected (1200 K approximately), CO was the principal product of oxidation. Its yield profile with temperature was strongly dependent on the initial oxygen concentration. Molecular nitrogen was observed at all equivalence ratios, but its yield was maximum in the near stoichiometric mixture. NO was only produced in significant quantities in the near stoichiometric and lean mixtures. From kinetic modeling studies it was concluded that the oxidation is initiated both by unimolecular C-H bond fission and bimolecular reaction with O2 to form the ortho-pyridyl radical which can further react with oxygenated species to give the pyridoxy radical. Pyridoxy undergoes CO elimination producing pyrrolyl radicals from which pyrrole arises. Other reactions important in the mechanism involve O abstraction and addition reactions with pyridine and ring scission reactions of pyridoxy. The predictions of a kinetic model are tested against experimental product profiles obtained with values of f = 1.21 and 0.60.

DOI 10.1016/S0082-0784(00)80571-8
Citations Scopus - 24Web of Science - 19
2000 Hynes RG, Mackie JC, Masri AR, 'A shock tube kinetic study on the reaction of C

The high-temperature reaction of H atoms with C3F6 was studied behind reflected shock waves in a single-pulse shock tube over the temperature range 1250-1550 K, pressures ~16-18 a... [more]

The high-temperature reaction of H atoms with C3F6 was studied behind reflected shock waves in a single-pulse shock tube over the temperature range 1250-1550 K, pressures ~16-18 atm, and residence times 500-800 µs. The H atoms were generated by thermal decomposition of C2H5I. Gas chromatography (GC) analyses of the postshock products revealed the presence of the following species (in order of greatest yield): CF2CHF, CF2H2, CF3H, and CF2CH2. Hydrocarbons recovered in the products include C2H4, C2H2, CH4, traces of C2H6, and soot precursors. GC/mass spectrometry analyses of postshock products revealed trace amounts of CF3CH = CF2 and CF3CH = CH2. Also detected were traces of CF3I, CH3I, C2H3I, and CHF2I. A kinetic model incorporating most of the above mentioned species was developed to model the experimental product yield profiles as a function of temperature. Thermochemical considerations showed that H-atom addition to the central carbon of the molecule was preferred and the deduced rate coefficient for the process was k = 2 × 1013 exp (-2.2 kcal mol-1/RT) cm3 mol-1 s-1. Reaction flux analysis showed that CHF2I was an important intermediate and that HI was important in the formation of some hydrofluorocarbon species.

DOI 10.1016/S0082-0784(00)80553-6
Citations Scopus - 8Web of Science - 8
2000 Ledesma EB, Nelson PF, Mackie JC, 'An experimental and kinetic modeling study of the reduction of NO by coal volatiles in a flow reactor', Proceedings of the Combustion Institute, 28 2345-2351 (2000)

The reduction of NO by reactions with primary coal tar and other volatiles under fuel-rich conditions was investigated using a tubular-flow reactor coupled to a fluidized-bed reac... [more]

The reduction of NO by reactions with primary coal tar and other volatiles under fuel-rich conditions was investigated using a tubular-flow reactor coupled to a fluidized-bed reactor. The primary coal volatiles were generated at high heating rate (104 K s-1) conditions in the fluidized-bed reactor. The results were compared to those from experiments performed using the same experimental setup but with CH4 instead of the primary coal volatiles. The experimental results show that reactions of coal volatiles result in greater NO reductions than reactions with CH4. In addition, NO reduction by coal volatiles occurs at much lower oxygen concentrations, indicating the higher reactivity of the coal volatiles compared to that of CH4. Increases in the yields of HCN and HNCO were found to occur concurrently with the decrease in NO during the experiments with the coal volatiles, suggesting that the NO is reduced to these two species under the conditions employed in this study. Kinetic modeling of the experiments with coal volatiles was performed using a highly simplified model for the coal tars, in which the tar was modeled as structures representative of the major species known to be present in primary tar: n-heptane to represent the longchain aliphatics, toluene and phenol to represent the aromatics, and a pseudospecies, designated as tar-N, to represent the nitrogen-containing components in primary tar. Despite the simplified tar-nitrogen chemistry employed (the nitrogen in tar was assumed to evolve via the first-order global reaction, tar-N ¿ HCN), the modeling results show reasonable predictions of the major gas-phase species. Yields of HNCO and NH3 however are poorly predicted.

DOI 10.1016/S0082-0784(00)80646-3
Citations Scopus - 7Web of Science - 6
1999 Hynes RG, Mackie JC, Masri AR, 'Shock tube study of the oxidation of C3F6 by N2O', JOURNAL OF PHYSICAL CHEMISTRY A, 103 5967-5977 (1999)
DOI 10.1021/jp991065v
Citations Web of Science - 12
1999 Bacskay GB, Martoprawiro M, MacKie JC, 'The thermal decomposition of pyrrole: An ab initio quantum chemical study of the potential energy surface associated with the hydrogen cyanide plus propyne channel', Chemical Physics Letters, 300 321-330 (1999)

An ab initio quantum chemical study of the thermal decomposition of pyrrole to hydrogen cyanide and propyne is reported. Using CASSCF, CASPT2 and G2(MP2) methods three distinct pa... [more]

An ab initio quantum chemical study of the thermal decomposition of pyrrole to hydrogen cyanide and propyne is reported. Using CASSCF, CASPT2 and G2(MP2) methods three distinct pathways are investigated. The crucial step in each is a 1,5 sigmatropic shift that results in the concerted decomposition of an imine intermediate. The lowest energy pathway proceeds via a cyclic carbene, which, by ring opening produces the imine. The critical energy of the reaction is estimated as 75.6 kcal mol-1 which is consistent with the experimental activation energy of 74.1±3 kcal mol-1.

DOI 10.1016/S0009-2614(98)01388-8
Citations Scopus - 33Web of Science - 30
1999 Hynes RG, Mackie JC, Masri AR, 'Sample probe measurements on a hydrogen-ethane-air-2-H-heptafluoropropane flame', Energy and Fuels, 13 485-492 (1999)

This paper describes experiments and numerical modeling of a lean premixed, atmospheric pressure (f = 0.55) hydrogen-ethane-air fiat flame with 1.5 mol% of CF3CHFCF3. Stable speci... [more]

This paper describes experiments and numerical modeling of a lean premixed, atmospheric pressure (f = 0.55) hydrogen-ethane-air fiat flame with 1.5 mol% of CF3CHFCF3. Stable species concentrations as a function of height above the burner were obtained by sampling with a water-cooled quartz probe; these gases were subsequently analyzed by infrared spectroscopy. Numerical modeling of this flame was performed with a detailed chemical kinetic mechanism. Discrepancies between modeled and experimental concentrations were attributed to external probe-induced distortions. A phenomenological treatment of the external distortion gave reasonable agreement for all species. Plug-flow calculations were performed to determine the extent of sample composition change within the probe. These showed that homogeneous gas-phase reactions did not cause any changes to the sample. A surface oxidation channel was included to simulate CO loss. Reaction flux analyses revealed that flame inhibition arises from H- and O-atom, and to a lesser extent CH3 radical, consumption by the fluorinated fragments CF3, CF2, and CFO. Consumption of OH radicals appeared to be relatively inefficient. A concentration sensitivity analysis on the species CO and CF2O was performed to show that reactions between CF3 radicals and the major flame radicals were sensitive. The concentrations of these species were only mildly sensitive to reactions involving larger fluorinated species.

DOI 10.1021/ef980173y
Citations Scopus - 12Web of Science - 8
1999 Ledesma EB, Kalish MA, Wornat MJ, Nelson PF, Mackie JC, 'Observation of cyclopenta-fused and ethynyl-substituted PAH during the fuel-rich combustion of primary tar from a bituminous coal', Energy and Fuels, 13 1167-1172 (1999)

High-performance liquid chromatography (HPLC) with ultraviolet-visible (UV) diode-array detection was used to analyze the condensed-phase products from the fuel-rich combustion, a... [more]

High-performance liquid chromatography (HPLC) with ultraviolet-visible (UV) diode-array detection was used to analyze the condensed-phase products from the fuel-rich combustion, at 1000 °C, of bituminous coal primary tar. Experiments were performed using a quartz two-stage reactor consisting of a fluidized-bed reactor coupled to a tubular-flow reactor. Eight cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAH) were identified, four of which have never before been observed as products of a bituminous coal and have also never been observed from the fuel-rich combustion of any coal: cyclopent[hi]acephenanthrylene, cyclopenta[cd]fluoranthene, dicyclopenta[cdjk]pyrene, cylopenta[bc]coronene. In addition to these CP-PAH, two ethynyl-substituted PAH, 2-ethynylnaphthalene and 1-ethynylacenaphthylene, were identified for the first time as bituminous coal products. Yields of individual CP-PAH spanned a range of 4 orders of magnitude. Out of the eight CP-PAH identified, acenaphthylene was found to be the most abundant under all conditions investigated. CP-PAH of higher ring number were present in successively lower amounts, consistent with CP-PAH formation via hydrocarbon growth reactions. CP-PAH yields decreased with increasing oxygen concentration, indicating that rates of CP-PAH oxidation exceeded those of CP-PAH formation under the conditions investigated. Possible mechanisms of CP-PAH formation are discussed, but the complexity of the starting fuel precludes definitive delineation of the reaction pathways leading to CP-PAH and ethynyl-substituted PAH during the fuel-rich combustion of tar.

DOI 10.1021/ef990036g
Citations Scopus - 32Web of Science - 32
1999 Martoprawiro M, Bacskay GB, Mackie JC, 'Ab initio quantum chemical and kinetic modeling study of the pyrolysis kinetics of pyrrole', Journal of Physical Chemistry A, 103 3923-3934 (1999)

The kinetics of pyrolysis of pyrrole have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported... [more]

The kinetics of pyrolysis of pyrrole have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported experimental results. [Mackie, J. C.; Colket, M. B.; Nelson, P. F.; Esler, M. Int. J. Chem. Kinet. 1991, 23, 733.] The overall kinetics can be successfully modeled by a 117 step kinetic model that gives good agreement with temperature profiles of major products and also provides an acceptable fit for minor products. The thermochemistry and rate parameters of a number of key reactions have been obtained by ab initio calculations carried out at CASSCF, CASPT2, and G2(MP2) levels of theory. Several reaction pathways were investigated. The major product, HCN, arises principally from a hydrogen migration in pyrrole to form a cyclic carbene with the NH bond intact. Ring scission of this carbene leads to an allenic imine precursor of HCN and propyne. This is the decomposition pathway of lowest energy. Pyrolysis is preceded by the facile tautomerization of pyrrole to 2H-pyrrolenine. The latter can undergo CN fission to form an open chain biradical species, which is the precursor of the butenenitrile isomeric products, cis-and trans-crotononitrile and allyl cyanide. The biradical can also undergo facile H-fission to form cyanoallyl radical, which is an important precursor of acetylene, acetonitrile, and acrylonitrile. H2 also arises principally from H-fission of the biradical.

DOI 10.1021/jp984358h
Citations Scopus - 58Web of Science - 50
1999 Sendt K, Ikeda E, Bacskay GB, Mackie JC, 'Ab Initio Quantum Chemical and Experimental (Shock Tube) Studies of the Pyrolysis Kinetics of Acetonitrile', Journal of Physical Chemistry A, 103 1054-1072 (1999)

The pyrolysis kinetics of acetonitrile dilute in argon has been studied in the temperature range 1400-2100 K at an average pressure of 12 atm in single-pulse shock tube experiment... [more]

The pyrolysis kinetics of acetonitrile dilute in argon has been studied in the temperature range 1400-2100 K at an average pressure of 12 atm in single-pulse shock tube experiments. The principal products are HCN, C2H2, CH4, and H2, while the minor products include HCCCN, H2CCHCN, C2H4, and C4H2. The overall kinetics is successfully simulated by an 87 step kinetic model that accurately accounts for the temperature profiles of the major products and also provides an acceptable fit for the minor products. The thermochemistry and rate parameters of a number of key reactions have been obtained by ab initio quantum chemical calculations carried out at CASSCF, CASPT2, and Gaussian-2 levels of theory. Several distinct reaction pathways were studied, whereby the geometries, vibrational frequencies, and energies of approximately 70 molecular species representing reactants, products, intermediates, and transition states were computed. The pyrolysis of acetonitrile is initiated by CH bond fission, forming a cyanomethyl radical. This reaction is the most sensitive one in the kinetic model. On the basis of sensitivity analyses of the model as well as ab initio calculations, the heat of formation of cyanomethyl has been revised as ¿fH2980(CH2CN) = 263 ± 9 kJ mol-1. The limiting highpressure value of the corresponding rate constant, as obtained by ab initio variational transition state calculations, is k1 8 = 1.2 × 10116 exp(- 413 kJ mol-1/RT) s-1, which is in good agreement with our extrapolated experimental measurement. A number of the observed products, including HCCCN and H2CCHCN, largely arise from the decomposition of succinonitrile, a key intermediate, that forms by the recombination of two cyanomethyl radicals.

DOI 10.1021/jp9835216
Citations Scopus - 28Web of Science - 27
1999 Hynes RG, Mackie JC, Masri AR, 'Shock Tube Study of the Oxidation of C

The kinetics of the high-temperature oxidation of C3F6 by O(3P) have been studied by experiment, using a single-pulse shock tube, and by kinetic modeling. The O atoms were generat... [more]

The kinetics of the high-temperature oxidation of C3F6 by O(3P) have been studied by experiment, using a single-pulse shock tube, and by kinetic modeling. The O atoms were generated by the thermal decomposition of N2O. Three mixtures, each diluted in argon, were studied: 0.6 mol % of C3F6 with 1.5 mol % N2O; 6.2 mol % of C3F6 with 0.6 mol % of N2O; and 6.3 mol % of N2O and 0.7 mol % of C3F6. The temperatures were in the range 1300-1600 K, the residence times behind the reflected shock were in the range 550-850 µs, and the pressures were between 16 and 20 atm. Fluorinated products have been quantified with gas chromatography, oxidized products with Fourier transform infrared spectroscopy; identification of unknown fluorocarbons has been performed with gas chromatography-mass spectrometry. The most significant products detected were C2F6, C2F4, CF2O, CO, CO2, and CF4. A detailed kinetic scheme is presented to model the experimental reactant and product yields as a function of temperature. Modeling showed that O-addition to either carbon of the double bond of C3F6 occurs. The rate constant for O-addition to the terminal carbon of the double bond, C3F6 + O(3P) ¿ 3CF3CF + CF2O, was deduced to be k71 = 1012.7T0.05 exp(-0.4 kJ mol-1/RT) cm3 mol-1 s-1, and for addition to the central carbon, C3F6 + O(3P) ¿ CF3 + CF2CF=O, k72 = 1012.5 cm3 mol-1 s-1. Under oxidizer-rich conditions, ignition of the C3F6 occurred. Rate of production analyses showed that ignition was propagated by an F atom chain involving the CF2 + O and unimolecular CFO decomposition reactions. Under C3F6-rich conditions, single- and double-bond pyrolysis were the important destruction routes.

DOI 10.1021/jp991065v
Citations Scopus - 12
1999 Hynes RG, Mackie JC, Masri AR, 'Shock-tube study of the pyrolysis of the halon replacement molecule CF

The kinetics of pyrolysis of CF3CHFCF3 have been studied in dilute mixtures (0.5 and 3 mol %) in argon in a single-pulse shock tube over the temperature range of 1200-1500 K, resi... [more]

The kinetics of pyrolysis of CF3CHFCF3 have been studied in dilute mixtures (0.5 and 3 mol %) in argon in a single-pulse shock tube over the temperature range of 1200-1500 K, residence times behind the reflected shock of between 650 and 850 µs, and pressures between 16 and 18 atm. Fluorinated products were quantified with gas chromatography and Fourier transform infrared spectroscopy; identification of unknown fluorocarbons and hydrofluorocarbons was performed with gas chromatography - mass spectrometry. The most significant products detected were C2F6, CF2=CHF, C2F4, C3F6, cyclo-C3F6, and CF3CHFCF2H. Traces of CF3H, CF4, C2F5H C3F8, C4F6, and isomers of C4F8 were also identified. A detailed kinetic reaction scheme is presented to model the experimental reactant and product yield profiles as a function of temperature. The results of modeling showed that the major initiation reaction was the C-C bond fission reaction. The abstraction of the secondary H atom by F atoms was also predicted to be important, whereas 1,2-HF elimination was slower. From experiments and modeling, the following initiation rate constants were obtained: CF3CHFCF3 ¿ CF3 + CF3CHF (k37 = 1015.9 exp(-355.6 kJ mol-1/RT) s-1), CF3CHFCF3 ¿ C3F6 + HF (k38 = 1012.9 exp(-291.2 kJ mol-1/RT) s-1), and CF3CHFCF3 + F ¿ CF3CFCF3 + HF (k39 = 1013.6 exp(-10.1 kJ mol-1/RT) cm3 mol-1 s-1). © 1999 American Chemical Society.

DOI 10.1021/jp9832084
Citations Scopus - 44Web of Science - 42
1998 Bacskay GB, Martoprawiro M, Mackie JC, 'An ab initio quantum chemical study of the electronic structure and stability of the pyrrolyl radical: Comparison with the isoelectronic cyclopentadienyl radical', Chemical Physics Letters, 290 391-398 (1998)

The electronic structure and stability of pyrrolyl are investigated using CASSCF, CASPT2 and G2(MP2) techniques. The ground state of pyrrolyl is found to be 2A2, with five p-elect... [more]

The electronic structure and stability of pyrrolyl are investigated using CASSCF, CASPT2 and G2(MP2) techniques. The ground state of pyrrolyl is found to be 2A2, with five p-electrons, as in cyclopentadienyl. The computed N-H bond energy of pyrrole is 94.8 kcal mol-1, while the heat of formation ¿fH298o of pyrrolyl is deduced to be 70.5 ± 1 kcal mol-1. The Arrhenius parameters of N-H and C-H bond fission in pyrrole and cyclopentadiene and hydrogen abstraction reactions (by hydrogen) were also computed, indicating that pyrrolyl forms predominantly by C-H bond fission of pyrrolenine rather than by direct N-H bond fission.

DOI 10.1016/S0009-2614(98)00558-2
Citations Scopus - 37Web of Science - 35
1998 Hynes RG, MacKie JC, Masri AR, 'Inhibition of premixed hydrogen-air flames by 2-H heptafluoropropane', Combustion and Flame, 113 554-565 (1998)

The results of an experimental and numerical modeling study on the inhibition chemistry of CF3CHFCF3 are presented. Burner-stabilized, laminar, premixed, hydrogen-air flat flames ... [more]

The results of an experimental and numerical modeling study on the inhibition chemistry of CF3CHFCF3 are presented. Burner-stabilized, laminar, premixed, hydrogen-air flat flames with 1.0 and 3.2 mol % inhibitor added were studied as a function of equivalence ratio. The measured concentration profiles of stable species in the postflame gases were modeled with recently developed chemical kinetic mechanisms, augmented with estimated rate and thermochemical data germane to the oxidation of the inhibitor. Agreement between experimental and modeled profiles is adequate for most measured species, thereby partially validating the kinetic data used. Calculated reaction fluxes for 3.2 mol % inhibitor revealed that suppression of H atoms is effected by conversion to HF through reactions with fluorinated species. In contrast, suppression of OH was found to be less effective.

DOI 10.1016/S0010-2180(97)00267-8
Citations Scopus - 48Web of Science - 45
1998 Ledesma EB, Li CZ, Nelson PF, Mackie JC, 'Release of HCN, NH

The release of HCN, NH3, and HNCO from the thermal cracking of coal tars produced by rapid pyrolysis has been investigated using a quartz fluidized-bed reactor coupled to a quartz... [more]

The release of HCN, NH3, and HNCO from the thermal cracking of coal tars produced by rapid pyrolysis has been investigated using a quartz fluidized-bed reactor coupled to a quartz tubular-flow reactor. Primary pyrolysis at 600°C in the fluidized-bed reactor generated the tars which were subsequently thermally decomposed in the tubular reactor in the temperature range of 600-1000°C. HNCO was the initial gaseous N-containing species to be evolved, its formation commencing from 600°C. HNCO was found to be a significant N-containing product of tar cracking and some previous measurements of NH3 yields during coal pyrolysis are probably the sum of the yields of NH3 and HNCO. Both HCN and NH3 start to appear from above 7007deg;C. While NH3 reaches a maximum at 850°C, HCN continues to increase at higher temperatures. It is suggested that NH3 may be formed from the interactions of N-containing species with donatable H on the soot surface. FTIR analyses of the tars demonstrate that increases in the temperature of pyrolysis result in a decrease in aromatic substitution. Kinetic parameters for the release of tar-N species as HCN were determined by measurement of HCN yields and by assuming that the reaction was first order in tar-N. An overall global rate expression of 106 exp[-(140 ± 15)/RT] s-1 was derived from the data. The rate expression suggests that nitrogen release during tar cracking is a complex process.

DOI 10.1021/ef970147k
Citations Scopus - 83Web of Science - 71
1997 Jones J, Bacskay GB, Mackie JC, 'Decomposition of the benzyl radical: Quantum chemical and experimental (shock tube) investigations of reaction pathways', JOURNAL OF PHYSICAL CHEMISTRY A, 101 7105-7113 (1997)
DOI 10.1021/jp971419n
Citations Scopus - 53Web of Science - 47
1996 Jones J, Bacskay GB, Mackie JC, 'The pyrolysis of 3-picoline: Ab initio quantum chemical and experimental (shock tube) kinetic studies', ISRAEL JOURNAL OF CHEMISTRY, 36 239-248 (1996)
Citations Scopus - 4Web of Science - 4
1996 Ikeda E, Mackie JC, 'A kinetic study of the oxidation of acetonitrile: A model for NO formation from fuel-bound nitrogen', TWENTY-SIXTH SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, VOLS 1 AND 2, 597-604 (1996)
Citations Scopus - 7Web of Science - 3
1995 IKEDA E, MACKIE JC, 'THERMAL-DECOMPOSITION OF 2 COAL MODEL COMPOUNDS - PYRIDINE AND 2-PICOLINE - KINETICS AND PRODUCT DISTRIBUTIONS', JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 34 47-63 (1995)
DOI 10.1016/0165-2370(94)00873-Y
Citations Scopus - 44Web of Science - 38
1995 JONES J, BACSKAY GB, MACKIE JC, DOUGHTY A, 'AB-INITIO STUDIES OF THE THERMAL-DECOMPOSITION OF AZAAROMATICS - FREE-RADICAL VERSUS INTRAMOLECULAR MECHANISM', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91 1587-1592 (1995)
DOI 10.1039/ft9959101587
Citations Scopus - 23Web of Science - 23
1994 DOUGHTY A, MACKIE JC, BACSKAY GB, 'EXPERIMENTAL AND THEORETICAL-STUDY OF THE ISOMERIZATION OF N-METHYLPYRROLE', CHEMICAL PHYSICS LETTERS, 221 267-273 (1994)
DOI 10.1016/0009-2614(94)00267-3
Citations Scopus - 7Web of Science - 6
1994 DOUGHTY A, BACSKAY GB, MACKIE JC, 'EXPERIMENTAL AND AB-INITIO THEORETICAL-STUDY OF THE KINETICS OF REARRANGEMENT OF KETENE IMINE TO ACETONITRILE', JOURNAL OF PHYSICAL CHEMISTRY, 98 13546-13555 (1994)
DOI 10.1021/j100102a020
Citations Scopus - 34Web of Science - 31
1994 DOUGHTY A, MACKIE JC, 'KINETICS OF THERMAL-DECOMPOSITION OF THE DIAZINES - SHOCK-TUBE PYROLYSIS OF PYRIMIDINE', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 541-548 (1994)
DOI 10.1039/ft9949000541
Citations Scopus - 27Web of Science - 23
1994 MACKIE JC, NELSON PF, 'MODELING STUDIES OF GAS-PHASE PROCESSES IN OXCO REACTORS', NATURAL GAS CONVERSION II, 81 137-142 (1994)
1994 Doughty A, Mackie JC, Palmer JM, 'Kinetics of the thermal decomposition and isomerisation of pyrazine (1,4 diazine)', Symposium (International) on Combustion, 25 893-900 (1994)

The isomerisation and decomposition of pyrazine have been studied over the temperature range 1200-1480 K. The major products of decomposition were found to be acetylene and HCN, w... [more]

The isomerisation and decomposition of pyrazine have been studied over the temperature range 1200-1480 K. The major products of decomposition were found to be acetylene and HCN, with cyanoacetylene and acrylonitrile also being significant products, although lower yields of these products were observed. The decomposition has been successfully modeled using a free radical mechanism, with the major chain carriers being CN radicals and H atoms. The initiation reaction was found to be C-H bond fission, to yield H atoms and pyrazyl radicals. Kinetic modeling allowed the rate of initiation to be determined, yielding a first-order rate constant given by the expression k=1015.7 exp(-96.5 kcal mol-1/RT) s-1. The importance of CN radicals as chain carriers appears to be a sigificant difference in the decomposition of the diazines compared with pyridine or 2-picoline. Accompanying the decomposition of pyrazine was the isomerisation of pyrazine to pyrimidine. By kinetic modeling, the isomerisation of pyrazine to pyrimidine was found to occur via a fulvenelike intermediate. The rate and mechanism of the isomerisation are analogous to the isomerisation of fulvene to benzene described by Melius and Miller. © 1994 Combustion Institute.

DOI 10.1016/S0082-0784(06)80724-1
Citations Scopus - 9
1993 FREIHAUT JD, PROSCIA WM, MACKIE JC, 'CHEMICAL AND THERMOCHEMICAL PROPERTIES OF HEAVY MOLECULAR-WEIGHT HYDROCARBONS EVOLVED DURING RAPID HEATING OF COAL OF VARYING RANK CHARACTERISTICS', COMBUSTION SCIENCE AND TECHNOLOGY, 93 323-347 (1993)
DOI 10.1080/00102209308935296
Citations Scopus - 11Web of Science - 10
1992 DOUGHTY A, MACKIE JC, 'KINETICS OF PYROLYSIS OF THE ISOMERIC BUTENENITRILES AND KINETIC MODELING', JOURNAL OF PHYSICAL CHEMISTRY, 96 272-281 (1992)
DOI 10.1021/j100180a052
Citations Scopus - 15Web of Science - 15
1992 TERENTIS A, DOUGHTY A, MACKIE JC, 'KINETICS OF PYROLYSIS OF A COAL MODEL-COMPOUND, 2-PICOLINE, THE NITROGEN HETEROAROMATIC ANALOG OF TOLUENE .1. PRODUCT DISTRIBUTIONS', JOURNAL OF PHYSICAL CHEMISTRY, 96 10334-10339 (1992)
DOI 10.1021/j100204a044
Citations Scopus - 27Web of Science - 22
1992 DOUGHTY A, MACKIE JC, 'KINETICS OF PYROLYSIS OF A COAL MODEL-COMPOUND, 2-PICOLINE, THE NITROGEN HETEROAROMATIC ANALOG TO TOLUENE .2. THE 2-PICOLYL RADICAL AND KINETIC MODELING', JOURNAL OF PHYSICAL CHEMISTRY, 96 10339-10348 (1992)
DOI 10.1021/j100204a045
Citations Scopus - 20Web of Science - 14
1991 MACKIE JC, 'PARTIAL OXIDATION OF METHANE - THE ROLE OF THE GAS-PHASE REACTIONS', CATALYSIS REVIEWS-SCIENCE AND ENGINEERING, 33 169-240 (1991)
DOI 10.1080/01614949108020299
Citations Scopus - 111Web of Science - 107
1991 MACKIE JC, COLKET MB, NELSON PF, ESLER M, 'SHOCK-TUBE PYROLYSIS OF PYRROLE AND KINETIC MODELING', INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 23 733-760 (1991)
DOI 10.1002/kin.550230807
Citations Scopus - 108Web of Science - 98
1991 ORGAN PP, MACKIE JC, 'KINETICS OF PYROLYSIS OF FURAN', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 87 815-823 (1991)
DOI 10.1039/ft9918700815
Citations Scopus - 61Web of Science - 58
1990 MACKIE JC, COLKET MB, NELSON PF, 'SHOCK-TUBE PYROLYSIS OF PYRIDINE', JOURNAL OF PHYSICAL CHEMISTRY, 94 4099-4106 (1990)
DOI 10.1021/j100373a040
Citations Scopus - 142Web of Science - 118
1990 MACKIE JC, SMITH JG, NELSON PF, TYLER RJ, 'INHIBITION OF C-2 OXIDATION BY METHANE UNDER OXIDATIVE COUPLING CONDITIONS', ENERGY & FUELS, 4 277-285 (1990)
DOI 10.1021/ef00021a011
Citations Scopus - 26Web of Science - 27
1990 MACKIE JC, HART MG, 'PARTIAL OXIDATION OF METHANE BY NITROUS-OXIDE', ENERGY & FUELS, 4 285-290 (1990)
DOI 10.1021/ef00021a012
Citations Scopus - 4Web of Science - 4
1989 MACKIE JC, DOOLAN KR, NELSON PF, 'KINETICS OF THE THERMAL-DECOMPOSITION OF METHOXYBENZENE (ANISOLE)', JOURNAL OF PHYSICAL CHEMISTRY, 93 664-670 (1989)
DOI 10.1021/j100339a033
Citations Scopus - 59Web of Science - 56
1988 NELSON PF, SMITH IW, TYLER RJ, MACKIE JC, 'PYROLYSIS OF COAL AT HIGH-TEMPERATURES', ENERGY & FUELS, 2 391-400 (1988)
DOI 10.1021/ef00010a004
Citations Scopus - 66Web of Science - 51
1987 DOOLAN KR, MACKIE JC, TYLER RJ, 'COAL FLASH PYROLYSIS - SECONDARY CRACKING OF TAR VAPORS IN THE RANGE 870-2000 K', FUEL, 66 572-578 (1987)
DOI 10.1016/0016-2361(87)90166-9
Citations Scopus - 59Web of Science - 50
1986 DOOLAN KR, MACKIE JC, REID CR, 'HIGH-TEMPERATURE KINETICS OF THE THERMAL-DECOMPOSITION OF THE LOWER ALKANOIC ACIDS', INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 18 575-596 (1986)
DOI 10.1002/kin.550180508
Citations Scopus - 17Web of Science - 17
1985 DOOLAN KR, MACKIE JC, 'PRODUCTS FROM THE RAPID PYROLYSIS OF A BROWN COAL IN INERT AND REDUCING ATMOSPHERES', FUEL, 64 400-405 (1985)
DOI 10.1016/0016-2361(85)90431-4
Citations Scopus - 21Web of Science - 14
1985 Doolan KR, Mackie JC, 'Kinetics of rapid pyrolysis of a calcium-exchanged brown coal and of a calcium model compound', Symposium (International) on Combustion, 20 1463-1469 (1985)

The pyrolysis of calcium exchanged Yallourn brown coal has been carried out under rapid heating conditions in a shock tube which generated heating rates of 107 K s-1. The results ... [more]

The pyrolysis of calcium exchanged Yallourn brown coal has been carried out under rapid heating conditions in a shock tube which generated heating rates of 107 K s-1. The results are compared with the pyrolysis of untreated Yallourn brown coal and with calcium acetate chosen as a model for carboxylate group decomposition. Light hydrocarbon yields from the two coals were the same within experimental error. It is suggested that these products arise from secondary decomposition of tars of similar composition. Compared to the untreated coal, increased CO2 and decreased CO were found for the calcium-exchanged coal. The primary products of thermal decomposition of calcium acetate were found to be acetone, carbon dioxide, methane and ketene for temperatures in the range 900-1500 K. The overall rate of decomposition and primary product yields were fitted by means of a detailed model consisting of 16 chemical reactions. For the initial decomposition reactions of the calcium acetate low Arrhenius parameters were found. These parameters were similar to those found for formation of volatile products from the coals when based on a first order kinetic coal decomposition model. © 1985 Combustion Institute.

DOI 10.1016/S0082-0784(85)80639-1
Citations Scopus - 4
1984 CLIFF DI, DOOLAN KR, MACKIE JC, TYLER RJ, 'PRODUCTS FROM RAPID HEATING OF A BROWN COAL IN THE TEMPERATURE-RANGE 400-DEGREES-C-2300-DEGREES-C', FUEL, 63 394-400 (1984)
DOI 10.1016/0016-2361(84)90018-8
Citations Scopus - 48Web of Science - 42
1984 MACKIE JC, DOOLAN KR, 'HIGH-TEMPERATURE KINETICS OF THERMAL-DECOMPOSITION OF ACETIC-ACID AND ITS PRODUCTS', INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 16 525-541 (1984)
DOI 10.1002/kin.550160504
Citations Scopus - 78Web of Science - 76
1983 DOOLAN KR, MACKIE JC, WEISS RG, 'HEAT-TRANSFER TO FINE COAL PARTICLES IN FLASH PYROLYSIS', COMBUSTION AND FLAME, 49 221-233 (1983)
DOI 10.1016/0010-2180(83)90165-7
Citations Scopus - 8Web of Science - 10
1983 DOOLAN KR, MACKIE JC, 'KINETICS OF PYROLYSIS OF OCTANE IN ARGON HYDROGEN MIXTURES', COMBUSTION AND FLAME, 50 29-39 (1983)
DOI 10.1016/0010-2180(83)90046-9
Citations Scopus - 26Web of Science - 18
1982 Doolan KR, Mackie JC, Mulcahy MFR, Tyler RJ, 'Kinetics of rapid pyrolysis and hydropyrolysis of a sub-bituminous coal', Symposium (International) on Combustion, 19 1131-1138 (1982)

Coal pyrolysis in both argon and hydrogen atmospheres has been investigated in the temperature range 1100-2300K using a shock tube. Particles of size &lt;10 µm diameter were studi... [more]

Coal pyrolysis in both argon and hydrogen atmospheres has been investigated in the temperature range 1100-2300K using a shock tube. Particles of size <10 µm diameter were studied. Particle heating rates of 107 Ks-1 were achieved giving particle heating times of <~150 µs. This high rate of heating enabled the devolatilisation kinetics to be decoupled from particle heat-up effects. Particle cooling rates due to the rarefaction wave in the shock tube were 5×105 Ks-1. Residence times ranged from 0.25-1.3 ms and total pressures from 17-35 atmospheres. C1-C7 hydrocarbons and benzene, toluene and xylene yields were determined for pyrolysisin both argon and hydrogen/inert gas mixtures. Major gaseous products included CH4, C2H4, C3H6, 1, 3-butadiene and benzene. C2H2 only became important at temperatures above 1500K and was attributed to secondary gas phase decomposition of the volatilised species. In the presence of hydrogen the major effect observed was an increase in the yields of CH4 and C6H6. C2H2 yields were markedly lower in H2. The results were fitted by a first order evolution and secondary decomposition model which included equations to allow for particle heatup and quench. The model enabled kinetic parameters for volatile species evolution and decomposition to be evaluated. The implications of these results to coal pyrolysis are discussed. © 1982 Combustion Institute.

DOI 10.1016/S0082-0784(82)80289-0
Citations Scopus - 18
1981 HODGSON AW, MACKIE JC, 'DOUBLE-DIAPHRAGM SHOCK-TUBE - COMPARISON BETWEEN THEORY AND EXPERIMENT', AIAA JOURNAL, 19 405-406 (1981)
DOI 10.2514/3.7781
Citations Scopus - 1Web of Science - 1
1981 MACKIE JC, NICHOLLS J, 'SUPERSONICALLY EXPANDING REACTING FLOWS - THE CHEMI-LUMINESCENT SN-N2O REACTION', AUSTRALIAN JOURNAL OF CHEMISTRY, 34 271-282 (1981)
DOI 10.1071/CH9810271
1981 HODGSON AW, MACKIE JC, 'HOMOGENEOUS NUCLEATION OF CYCLOHEXANE - A DOUBLE-DIAPHRAGM SHOCK-TUBE STUDY', JOURNAL OF COLLOID AND INTERFACE SCIENCE, 83 547-557 (1981)
DOI 10.1016/0021-9797(81)90349-0
Citations Scopus - 3Web of Science - 3
1979 HODGSON A, MACKIE JC, 'SHOCK-TUBE STUDY OF THE KINETICS OF EVAPORATION AND OXIDATION OF MAGNESIUM', COMBUSTION AND FLAME, 35 323-334 (1979)
DOI 10.1016/0010-2180(79)90037-3
Citations Scopus - 10Web of Science - 8
1978 EVANS PJ, MACKIE JC, 'SHOCK-WAVE CHEMISTRY IN DUSTY GASES AND FOGS - REVIEW - COMMENT', COMBUSTION AND FLAME, 32 321-322 (1978)
DOI 10.1016/0010-2180(78)90107-4
Citations Scopus - 1
1978 BECK WH, MACKIE JC, 'APPLICATION OF SHOCK-TUBE UNSTEADY EXPANSION WAVE TECHNIQUE TO STUDY OF CHEMICAL-REACTIONS', JOURNAL OF PHYSICS D-APPLIED PHYSICS, 11 1249-1262 (1978)
DOI 10.1088/0022-3727/11/9/003
Citations Scopus - 3Web of Science - 3
1977 EVANS PJ, MACKIE JC, 'MGO TRIPLET-TRIPLET TRANSITIONS AND INTENSITIES', JOURNAL OF MOLECULAR SPECTROSCOPY, 65 169-170 (1977)
DOI 10.1016/0022-2852(77)90371-X
Citations Scopus - 11Web of Science - 12
1976 BECK WH, MACKIE JC, 'RECOMBINATION OF IODINE ATOMS IN AN UNSTEADY EXPANSION', CHEMICAL PHYSICS LETTERS, 44 444-448 (1976)
DOI 10.1016/0009-2614(76)80701-4
Citations Scopus - 4Web of Science - 7
1976 GAYNOR BJ, GILBERT RG, KING KD, MACKIE JC, 'ISOMERIZATION OF CYCLOHEPTATRIENE AT HIGH-TEMPERATURES', INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 8 695-707 (1976)
DOI 10.1002/kin.550080506
Citations Scopus - 18Web of Science - 18
1976 Jones DG, Mackie JC, 'Evaluation of C

Resonance fluorescence from C2 in flames induced by the 514.53 nm line of a cw argon ion laser has been studied experimentally and theoretically using computer-generated spectra. ... [more]

Resonance fluorescence from C2 in flames induced by the 514.53 nm line of a cw argon ion laser has been studied experimentally and theoretically using computer-generated spectra. An assessment is made of the feasibility of resonance fluorescence techniques for making real-time measurements of C2 number density fluctuations in atmospheric hydrocarbon flames. © 1976.

DOI 10.1016/0010-2180(76)90018-3
Citations Scopus - 13
1975 BECK WH, MACKIE JC, 'FORMATION AND DISSOCIATION OF C2 FROM HIGH-TEMPERATURE PYROLYSIS OF ACETYLENE', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 71 1363-1371 (1975)
DOI 10.1039/f19757101363
Citations Scopus - 21Web of Science - 19
1974 EVANS PJ, MACKIE JC, 'ENERGY-LEVELS OF GASEOUS MAGNESIUM MONOXIDE AND BOND-DISSOCIATION ENERGY', CHEMICAL PHYSICS, 5 277-282 (1974)
DOI 10.1016/0301-0104(74)80025-X
Citations Scopus - 11Web of Science - 12
1973 EVANS PJ, MACKIE JC, 'RELAXATION OF AN ALKALI-METAL HALIDE AEROSOL IN A SHOCK-WAVE', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 69 224-236 (1973)
DOI 10.1039/f29736900224
Citations Scopus - 4Web of Science - 5
1973 CATHRO WS, MACKIE JC, 'OSCILLATOR STRENGTH OF C -/2B2SIGMA - X2SIGMA TRANSITION - SHOCK-TUBE DETERMINATION', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 69 237-+ (1973)
DOI 10.1039/f29736900237
Citations Scopus - 16Web of Science - 10
1972 CATHRO WS, MACKIE JC, 'LITHIUM HYDROXIDE AND DISSOCIATION KINETICS OF WATER VAPOR', JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 68 150-& (1972)
DOI 10.1039/f19726800150
Citations Scopus - 21Web of Science - 19
1971 EVANS PJ, MACKIE JC, 'SHOCK-WAVE INTERACTION WITH AN EVAPORATING AEROSOL', PHYSICS OF FLUIDS, 14 539-& (1971)
DOI 10.1063/1.1693468
Citations Scopus - 3Web of Science - 4
1965 BERRY RS, JORTNER J, MACKIE JC, PYSH ES, RICE SA, 'SEARCH FOR A CHARGE-TRANSFER STATE IN CRYSTALLINE ANTHRACENE', JOURNAL OF CHEMICAL PHYSICS, 42 1535-& (1965)
DOI 10.1063/1.1696155
Citations Scopus - 36Web of Science - 61
1965 BERRY RS, DAVID CW, MACKIE JC, 'THRESHOLD SHAPES AND RESONANCES IN PHOTODETACHMENT CROSS SECTIONS OF CHLORIDE BROMIDE AND IODIDE', JOURNAL OF CHEMICAL PHYSICS, 42 1541-& (1965)
DOI 10.1063/1.1696156
Citations Scopus - 7Web of Science - 15
1965 BERRY RS, MACKIE JC, TAYLOR RL, LYNCH R, 'SPIN-ORBIT COUPLING AND ELECTRON-AFFINITY DETERMINATIONS FROM RADIATIVE CAPTURE OF ELECTRONS BY OXYGEN ATOMS', JOURNAL OF CHEMICAL PHYSICS, 43 3067-& (1965)
DOI 10.1063/1.1697278
Citations Scopus - 36Web of Science - 57
1964 LYONS LE, MACKIE JC, 'COMMENT ON PAPER BY CHOI + RICE', JOURNAL OF CHEMICAL PHYSICS, 40 2411-& (1964)
DOI 10.1063/1.1725527
1963 Lyons LE, Mackie JC, 'Electronic levels in pyrimidines: The crystal spectrum of 2-amino-4:-chloro-6-methylpyrimidine', Journal of the Chemical Society (Resumed), 3774-3777 (1963)

The polarised crystal absorption spectrum of 2-amino-4-chloro-6-methyl- pyrimidine is reported for frequencies up to 40,000 cm.1. By means of a first-order Davydov splitting calcu... [more]

The polarised crystal absorption spectrum of 2-amino-4-chloro-6-methyl- pyrimidine is reported for frequencies up to 40,000 cm.1. By means of a first-order Davydov splitting calculation, the lowest-energy system in the absorption spectrum of the crystal is assigned to the allowed molecular transition R2¿A1.

1963 LYONS LE, MACKIE JC, 'ELECTRON-DONATING PROPERTIES OF CENTRAL SYMPATHETIC SUPPRESSANTS', NATURE, 197 589-& (1963)
DOI 10.1038/197589a0
Citations Scopus - 22Web of Science - 48
1962 LYONS LE, MACKIE JC, 'CALCULATION OF PHOTOELECTRIC THRESHOLDS AND ELECTRON AFFINITIES OF MOLECULAR CRYSTALS', PROCEEDINGS OF THE CHEMICAL SOCIETY OF LONDON, 71-& (1962)
Citations Scopus - 12Web of Science - 49
1960 Lyons LE, MacKie JC, '999. Photo- and semi-conductance in organic crystals. Part VII. Space-charge effects in anthracene', Journal of the Chemical Society (Resumed), 5186-5192 (1960)

Space-charge effects in the photo-conductance of anthracene crystals influence the spectral response in both sandwich and surface cells. The voltage- and time-dependence of the ph... [more]

Space-charge effects in the photo-conductance of anthracene crystals influence the spectral response in both sandwich and surface cells. The voltage- and time-dependence of the photocurrent also vary with the space-charge. Infrared radiation of wavelengths 1.5-2 µ is able to reduce the space-charge by releasing trapped charge.

DOI 10.1039/jr9600005186
Citations Scopus - 2
1960 LYONS LE, MACKIE JC, 'PHOTO-CONDUCTANCE AND SEMI-CONDUCTANCE IN ORGANIC CRYSTALS .7. SPACE-CHARGE EFFECTS IN ANTHRACENE', JOURNAL OF THE CHEMICAL SOCIETY, 5186-5192 (1960)
DOI 10.1039/jr9600005186
Citations Web of Science - 18
Show 165 more journal articles

Conference (37 outputs)

Year Citation Altmetrics Link
2017 Dharmarathne WNK, Mackie JC, Kennedy EM, Stockenhuber M, 'Pyrolysis of dieldrin and formation of toxic products', 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, NSW (2017) [E1]
Co-authors Eric Kennedy, Michael Stockenhuber
2017 Dharmarathne WNK, Mackie JC, Kennedy EM, Stockenhuber M, 'Pyrolysis of dieldrin and formation of toxic products. II. Reaction mechanism.', 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, NSW (2017) [E1]
Co-authors Eric Kennedy, Michael Stockenhuber
2015 Dharmarathne W, Mackie J, Kennedy E, Stockenhuber M, 'Non-Oxidative Thermal Decomposition of Endosulfan', Australian Combustion Symposium 2015 Proceedings, Melbourne (2015) [E1]
Co-authors Eric Kennedy, Michael Stockenhuber
2015 Mackie J, Dharmarathne W, Kennedy E, Stockenhuber M, 'Non-Oxidative Thermal Decomposition of Endosulfan II. Mechanism of Decomposition', Australian Combustion Symposium 2015 Proceedings, University of Melbourne (2015) [E1]
Co-authors Michael Stockenhuber, Eric Kennedy
2015 Kundu SK, Kennedy EM, Mackie JC, Molloy TS, Gaikwad VV, Dlugogorski BZ, Holdsworth CI, 'REACTION OF CCl3F (CFC-11) WITH CH4 IN A DIELECTRIC BARRIER DISCHARGE REACTOR', 2015 42ND IEEE INTERNATIONAL CONFERENCE ON PLASMA SCIENCES (ICOPS), Belek, TURKEY (2015)
Co-authors Eric Kennedy, Clovia Holdsworth
2014 Opoku MK, Dlugogorski BZ, Kennedy EM, Mackie JC, 'The effect of additive on no

In recent years, the use of nitrogenous industrial explosives has come under intense scrutiny by environmental agencies due to emission of toxic fumes to the atmosphere during bla... [more]

In recent years, the use of nitrogenous industrial explosives has come under intense scrutiny by environmental agencies due to emission of toxic fumes to the atmosphere during blasting of ammonium nitrate based explosives. Ammonium nitrate (AN) is a major ingredient in ammonium nitrate fuel oil (ANFO), and emulsion explosives, which are commonly applied in trench or surface mines blasting, and construction operations. It is well known that ammonium nitrate based explosives release toxic fumes (which contains NO and NO2 emissions) under certain blasting condition, and/or oxygen rich explosive formulations. We investigated the effect of potassium on crystal structure, and thermal behaviour of ammonium nitrate. We observed multiphase structures in co-recrystallised ammonium nitrate containing low (2-4 mol %) and high (>25 mol %) concentrations of potassium in the crystallisation solution; mol % is based only on K+ and NH4+. Co-recrystallised salts were characterise using X-ray diffraction (XRD), Scanning electron microscopy - energy dispersive spectroscopy (SEM-EDS), Inductively coupled plasma - optical emission spectroscopy (ICP-OES), and Thermogravimetric analyser and differential scanning calorimeter (TGA/DSC). In addition, we report concentration profiles of NO during thermal analyses of corecrystallised potassium ammonium nitrates. The results obtained from thermal decomposition of the co-recrystallised potassium ammonium nitrate salts showed decrease in production of NO. and 3-5 mol % K was the optimal concentration when compared with pure AN.

DOI 10.1002/9781118996652.ch26
Co-authors Eric Kennedy
2014 Ahmad K, Kennedy EM, Dlugogorski BZ, Mackie JC, Stockenhuber M, 'CO2 capture by amine-modified materials, tailored for enhanced adsorption capacity and selectivity', CHEMECA 2014, Perth, WA (2014) [E1]
Co-authors Eric Kennedy, Michael Stockenhuber
2013 Altarawneh M, Mackie JC, Hou S, Kennedy EM, Dlugogorski BZ, 'Oxidation of a Model PCB (4-Chlorobiphenyl) in Catalytic and Non-Catalytic Flow Reactors and Formation of PCDF', Proceedings of the Australian Combustion Symposium, Perth, W.A. (2013) [E1]
Co-authors Eric Kennedy
2013 Holdsworth CI, Gaikwad V, Kennedy E, Mackie J, Molloy T, Kundu S, Dlugogorski B, 'Reaction of chloroform in a non-oxidative atmosphere using dielectric barrier discharge', 2013 19th IEEE Pulsed Power Conference (PPC), San Francisco, CA (2013) [E2]
DOI 10.1109/PPC.2013.6627401
Citations Scopus - 4
Co-authors Clovia Holdsworth, Eric Kennedy
2013 Kundu SK, Kennedy EM, Mackie JC, Molloy TS, Gaikwad VV, Dlugogorski BZ, Holdsworth CI, 'Non-thermal plasma polymerization of HFC-134A in a dielectric barrier discharge reactor; polymer characterization and a proposed mechanism for polymer formation', IEEE Conference Publications, San Francisco CA (2013) [E2]
DOI 10.1109/PPC.2013.6627398
Citations Scopus - 1
Co-authors Eric Kennedy, Clovia Holdsworth
2013 Kennedy EM, Kundu SK, Gaikwad VV, Molloy TS, King KM, Stockenhuber M, et al., 'Comparative study of the decomposition of CH4 in a nonequilibrium plasma and under high temperature pyrolytic conditions', Proceedings of the Australian Combustion Symposium 2013, Perth, W.A. (2013) [E1]
Co-authors Michael Stockenhuber, Eric Kennedy
2012 Hou S, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of mono and polychlorinated dibenzo-p-dioxins and furans in oxidation of 4-chlorobiphenyl', Organohalogen Compounds, Cairns, QLD (2012) [E2]
Co-authors Eric Kennedy
2012 Rahim RAA, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Formation of polychlorinated phenols from photodegradation of 2,4,5-trichlorophenoxyacetic acid herbicide (2,4,5-T)', Organohalogen Compounds, Cairns, QLD (2012) [E2]
Co-authors Eric Kennedy
2011 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Linseed oil and its tendency to self-heat', Fire Safety Science - Proceedings of the Tenth International Symposium, College Park, MD (2011) [E1]
DOI 10.3801/iafss.fss.10-389
Co-authors Eric Kennedy
2011 Chen K, Wojtalewicz DA, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Toxicants formed in fires of captafol pesticide', Fire Safety Science - Proceedings of the Tenth International Symposium, College Park, MD (2011) [E1]
DOI 10.3801/iafss.fss.10-227
Citations Scopus - 1
Co-authors Eric Kennedy
2011 Summoogum S, Wojtalewicz DA, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of Polychlorinated Dibenzo-p-Dioxins and Polychlorinated Dibenzofurans and their precursors in fires of pyrethroid pesticide Alpha-Cypermethrin', Fire Safety Science - Proceedings of the Tenth International Symposium, College Park, MD (2011) [E1]
DOI 10.3801/iafss.fss.10-239
Citations Scopus - 3
Co-authors Eric Kennedy
2011 Alsoufi A, Dlugogorski BZ, Mackie JC, Stockenhuber M, Kennedy EM, 'Predicting the heat of formation of chlorinated phenols and associated chlorine isotopologues', Proceedings of the 11th Australian Combustion Symposium, Shoal Bay, NSW (2011) [E1]
Co-authors Michael Stockenhuber, Eric Kennedy
2011 Hou S, Wojtalewicz DA, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of toxic species in oxidation of 4-chlorobiphenyl', Proceedings of the 11th Australian Combustion Symposium, Shoal Bay, NSW (2011) [E1]
Co-authors Eric Kennedy
2011 Summoogum S, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Low temperature oxidation of biphenyl in an alumina reactor: Possible initiation by O2 (1 )', Proceedings of the 11th Australian Combustion Symposium, Shoal Bay, NSW (2011) [E1]
Co-authors Eric Kennedy
2011 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Rate constants for reactions of ethylbenzene with hydroperoxyl radical and oxygen molecule', Proceedings of the 11th Australian Combustion Symposium, Shoal Bay, NSW (2011) [E1]
Co-authors Eric Kennedy
2009 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene and phenol', Proceedings of the Australian Combustion Symposium 2009, Brisbane, QLD (2009) [E1]
DOI 10.1002/jcc.21756
Co-authors Eric Kennedy
2009 Juita, Dlugogorski BZ, Kennedy EM, Mackie JC, 'Low temperature oxidation reactions of linseed oil and its active components', Proceedings of the Australian Combustion Symposium 2009, Brisbane, QLD (2009) [E1]
Co-authors Eric Kennedy
2009 Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Dissociative adsorption of molecular oxygen on the Cu(001) surface: A density functional theory study', Proceedings of the Australian Combustion Symposium 2009, Brisbane, QLD (2009) [E1]
Co-authors Marian Radny, Eric Kennedy, Michael Gladys
2009 Summoogum S, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Pyrolysis and decomposition pathways of alphacypermethrin under non-oxidative conditions', Proceedings of the Australian Combustion Symposium 2009, Brisbane, QLD (2009) [E1]
Co-authors Eric Kennedy
2009 Chen K, Wojtalewicz DA, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Formation of toxic species in thermal decomposition of Captan', Proceedings of the Australian Combustion Symposium 2009, Brisbane, QLD (2009) [E1]
Co-authors Eric Kennedy
2008 Han W, Yu H, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Catalytic pyrolysis of CHF3 over K2-XO/AC catalyst', Chemeca2008, Newcastle, NSW (2008) [E1]
Co-authors Eric Kennedy
2007 Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, '2-chlorophenol adsorption on the Cu(001) and Cu(111) surfaces: First principles density functional study', 3rd International Workshop on Surface Physics Nanostructures on Surfaces. Programme and Abstracts, Polanica-Zdroj, Poland (2007) [E3]
Co-authors Eric Kennedy, Marian Radny
2007 Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC, 'A theoretical study of the reactions of HO2 in the low temperatures oxidation of benzene', Proceedings of the Australian Combustion Symposium 2007, Sydney (2007) [E1]
Co-authors Eric Kennedy
2006 Yu H, Kennedy EM, Mackie JC, Dlugogorski BZ, 'Studies of the Reaction of CHF3 with Methane', 16th Halon Options Technical Working Conference, Albuquerque, New Mexico (2006) [E2]
Co-authors Eric Kennedy
2006 Yu H, Kennedy EM, Mackie JC, Dlugogorski BZ, 'A Novel Process for Conversion of Fluorochemicals to Fluoromonomers', 31st International Symposium on Combustion, Heidelberg, Germany (2006) [E3]
Co-authors Eric Kennedy
2006 Altarawneh M, Mackie JC, Kennedy EM, Dlugogorski BZ, 'A Quantum Chemical Study of the Low Temperature Oxidation of Dibenzofuran', 31st International Symposium on Combustion, Heidelberg, Germany (2006) [E3]
Co-authors Eric Kennedy
2006 Ziolkowski AM, Dlugogorski BZ, Mackie JC, Tame NW, Kennedy EM, 'Experimental Studies on Thermal Behaviour of Permethrin', 31st International Symposium on Combustion, Heidelberg, Germany (2006) [E3]
Co-authors Eric Kennedy
2004 Mackie JC, Bacskay GB, 'Oxidation of CO by SO

There is recent renewed interest in the high temperature chemistry of sulfur in combustion systems, especially involving coals and petroleum products. Under combustion conditions,... [more]

There is recent renewed interest in the high temperature chemistry of sulfur in combustion systems, especially involving coals and petroleum products. Under combustion conditions, sulfur is largely found as SO2 and this compound can react with CO especially under moist conditions. An ab initio quantum chemical and RRKM kinetic analysis of the reaction between SO2 and CO was carried out. Reaction (1) was an endothermic process. The reaction could take place as a concerted process via the cis-transition states initially forming singlet-state SO and ground-state CO2. The barrier for this process was ~ 50 kcal/mole. On the trans-surface, the SO2 + CO association led to a metastable OSOCO intermediate and a small barrier to dissociation. SO produced via reaction (1) could can readily react further with a second CO molecule. Reaction (2) was exothermic. There were two transition states, i.e., a cis- and trans-SOCO. It could take place as a concerted process through the cis-SOCO with a relatively low barrier. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).

2002 Mackie JC, Chang JC, Masri AR, Chelliah HK, 'Water mist solutions as effective flame suppressants', International Symposium on Combustion Abstracts of Works-in-Progress Posters (2002)

Water mists of droplet sizes of 10-20 µm dia have attracted attention in addition to various inorganic suppressants as potential new, environmentally friendly alternative flame su... [more]

Water mists of droplet sizes of 10-20 µm dia have attracted attention in addition to various inorganic suppressants as potential new, environmentally friendly alternative flame suppressants. The possibility of combining water mists and inorganic suppressants was studied via the use of mists containing soluble inorganic salts to search for synergistic inhibition effects. Small cupburners burning heptane in co-flowing air were used to study the inhibition process. By measuring the dependence of the flame extinction upon the concentration of the dissolved salt, a relative ranking of suppression efficiency was developed. In addition to the water mist droplet size and the chemical nature of the solute, size of the residual solute particle once the water has evaporated was an important issue. Also of importance were the decomposition temperature of the residual solute and its residence time in the flame. Original is an abstract.

1998 Ledesma EB, Nelson PF, MacKie JC, 'The formation of nitrogen species and oxygenated PAH during the combustion of coal volatiles', Symposium (International) on Combustion (1998)

The combustion of coal volatiles produced by rapid pyrolysis was studied using a two-stage reactor consisting of a fluidized-bed reactor coupled to a tubular-flow reactor. Volatil... [more]

The combustion of coal volatiles produced by rapid pyrolysis was studied using a two-stage reactor consisting of a fluidized-bed reactor coupled to a tubular-flow reactor. Volatiles were generated in the fluidized-bed reactor under high heating rates and at 600 °C such that the major volatile species produced were tars. The freshly generated tars were subsequently oxidized in the tubular-flow reactor at 900 and 1000 °C. Fourier transform infrared (FTIR) analysis showed that, with an increase in oxygen concentration, the recovered tars exhibited an increase in the carbonyl, C=O, functionality. The position of the C=O peak and the presence of absorbances in the aromatic C-H out-of-plane deformation region in the FTIR spectra and GC/MS identification demonstrate that polycyclic aromatic ketones and aldehydes are significant oxygenated polycyclic aromatic hydrocarbons (OPAH) products from coal volatiles combustion. The results indicate that combustion processes are primarily responsible for OPAH formation. HNCO yield was found to increase rapidly with the addition of small amounts of oxygen. The results show that HCN oxidation is not primarily responsible for HNCO formation; reactions of other N-containing species are likely sources. The observation of HNCO suggests that previous measurements of NH3 in coal combustion probably represent the sum of NH3 and HNCO yields. The presence of hydrocarbon species (gases and tars) has a significant effect on fuel-N conversion. The experimental results clearly demonstrated that NO production increased significantly once the concentration of hydrocarbons decreased.

DOI 10.1016/S0082-0784(98)80008-8
Citations Scopus - 10Web of Science - 7
1996 Li CZ, Nelson PF, Ledesma EB, Mackie JC, 'An experimental study of the release of nitrogen from coals pyrolyzed in fluidized-bed reactors', TWENTY-SIXTH SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, VOLS 1 AND 2, NAPLES, ITALY (1996)
Citations Scopus - 41Web of Science - 30
1985 Doolan KR, Mackie JC, Tyler RJ, 'SECONDARY DECOMPOSITION OF TAR VAPOURS PRODUCED BY FLASH PYROLYSING COAL.' (1985)

Tar from the flash pyrolysis at 870 K of Millmerran sub-bituminous coal has been pyrolysed free from influences of char or coal in a shock tube between 1100 K and 1900 K at 1 ms r... [more]

Tar from the flash pyrolysis at 870 K of Millmerran sub-bituminous coal has been pyrolysed free from influences of char or coal in a shock tube between 1100 K and 1900 K at 1 ms residence time. Maximum yields of light volatiles from the tar are equal to those obtained from pyrolysis of the original coal, demonstrating that under these pyrolysis conditions, tar is the source of the light products. Kinetic analyses of product formation are reported.

Citations Scopus - 3
Show 34 more conferences

Report (2 outputs)

Year Citation Altmetrics Link
2000 Nicholls P, Ikeda E, Mackie JC, 'A kinetic study of the oxidation of pyridine' (2000)

Oxidation of pyridine was investigated behind reflected shock waves in a single pulse shock tube. Four mixtures of pyridine and oxygen diluted in argon were studied at equivalence... [more]

Oxidation of pyridine was investigated behind reflected shock waves in a single pulse shock tube. Four mixtures of pyridine and oxygen diluted in argon were studied at equivalence ratios of 4.82:1, 2.33:1, 1.21:1, and 0.60:1, ranging from very fuel-rich to fuel-lean, 1000-2200 K, and 8-20 atm. Reaction residence times behind the reflected shock front ranged from 600 to 1100 µsec. The richest mixture and pyrolysis yielded similar non-oxygenated products, but N2 and pyrrole were also observed in the first case. CO was the major product of oxidation at the lowest temperatures at which products could be detected (approximately 1200 K), and its yield profile with temperature was dependent on the initial oxygen concentration. Molecular nitrogen was observed in all equivalence ratios but it had a maximum yield in the near stoichiometric mixture. NO was only produced in significant amounts in the near stoichiometric and lean mixtures. Oxidation was initiated by unimolecular C-H bond fission and bimolecular reaction with O2 to form the ortho-pyridyl radical which further reacted with oxygenated species to produce the pyridoxy radical. Pyrrole was formed from pyrrolyl radicals which were produced when pyridoxy underwent CO elimination.

2000 Hynes RG, Mackie JC, Masri AR, 'A shock tube kinetic study on the reaction of C

The high temperature reaction of H atoms with C3F6 was investigated behind reflected shock waves in a single-pulse shock tube at 1250-1550 K, around 16-18 atm, and residence times... [more]

The high temperature reaction of H atoms with C3F6 was investigated behind reflected shock waves in a single-pulse shock tube at 1250-1550 K, around 16-18 atm, and residence times of 500-800 µsec. H atoms were generated by thermal decomposition of C2H5I. GC analyses of the post-shock products showed the presence of CF2CHF, CF2H2, CF3H, and CF2CH2 (in order of greatest yield). Among the hydrocarbons recovered in the products were C2H2, C2H4, CH4 and traces of C2H6, and soot precursors. Trace amounts of CF3CH=CF2 and CF3CH=CH2, as well as CF3I, CHF2I, C2H3I, and CH3I were also observed. H atom addition to the central carbon of the molecule was preferred and the deduced rate coefficient for the process was k = 2 x 1013 exp (-2.2 kcal/mole/RT) cc/mole/sec. CHF2I was an important intermediate, and HI played an important role in the formation of some hydrofluorocarbon species.

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Grants and Funding

Summary

Number of grants 8
Total funding $3,691,080

Click on a grant title below to expand the full details for that specific grant.


20131 grants / $382,671

Non-destructive process for treatment of fluorinated greenhouse gases$382,671

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Professor Eric Kennedy, Conjoint Professor John Mackie
Scheme Discovery Projects
Role Investigator
Funding Start 2013
Funding Finish 2015
GNo G1200124
Type Of Funding Aust Competitive - Commonwealth
Category 1CS
UON Y

20091 grants / $560,000

Fires of pesticides: New source of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) in the environment$560,000

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Eric Kennedy, Conjoint Professor John Mackie, Associate Professor Marian Radny, Professor Michael Stockenhuber, Professor Michael Delichatsios, Professor George Hadjisophocleous
Scheme Discovery Projects
Role Investigator
Funding Start 2009
Funding Finish 2011
GNo G0188729
Type Of Funding Aust Competitive - Commonwealth
Category 1CS
UON Y

20081 grants / $1,225,000

Process for treatment of fluorine-containing synthetic greenhouse gases$1,225,000

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Professor Eric Kennedy, Conjoint Professor Bogdan Dlugogorski, Conjoint Professor John Mackie, Doctor Hai Yu, Professor Adesoji Adesina
Scheme Discovery Projects
Role Investigator
Funding Start 2008
Funding Finish 2012
GNo G0187485
Type Of Funding Aust Competitive - Commonwealth
Category 1CS
UON Y

20061 grants / $549,282

PRC - Priority Research Centre for Energy$549,282

Funding body: University of Newcastle

Funding body University of Newcastle
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Behdad Moghtaderi, Emeritus Professor Robert Antonia, Professor Lyazid Djenidi, Associate Professor Jose De Dona, Professor Eric Kennedy, Associate Professor John Lucas, Conjoint Professor John Mackie, Emeritus Professor Marcel Maeder, Professor Brett Ninness, Emeritus Professor Adrian Page, Associate Professor Marian Radny, Associate Professor Phillip Smith, Professor Edward Szczerbicki, Emeritus Professor Terry Wall
Scheme Priority Research Centre
Role Investigator
Funding Start 2006
Funding Finish 2013
GNo G0186921
Type Of Funding Internal
Category INTE
UON Y

20051 grants / $600,000

Formation of organic pollutants in fires of treated and contaminated wood$600,000

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Eric Kennedy, Conjoint Professor John Mackie, Professor Michael Delichatsios
Scheme Discovery Projects
Role Investigator
Funding Start 2005
Funding Finish 2007
GNo G0184423
Type Of Funding Aust Competitive - Commonwealth
Category 1CS
UON Y

20043 grants / $374,127

Facility for Analysis of Thermal Decomposition of Solid Materials at High Pressures$314,127

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Eric Kennedy, Professor Behdad Moghtaderi, Emeritus Professor Terry Wall, Professor Scott Donne, Professor Adesoji Adesina, Professor R Burford, Dr A Green, Conjoint Professor John Mackie, Professor Assaad Masri, Assoc. Prof R Creelman, Dr P Wormell, Professor I Thomas
Scheme Linkage Infrastructure Equipment & Facilities (LIEF)
Role Investigator
Funding Start 2004
Funding Finish 2004
GNo G0183025
Type Of Funding Scheme excluded from IGS
Category EXCL
UON Y

Facility for analysis of thermal decomposition of solid materials at high pressure$45,000

Funding body: University of New South Wales

Funding body University of New South Wales
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Eric Kennedy, Professor Behdad Moghtaderi, Emeritus Professor Terry Wall, Professor Scott Donne, Professor Adesoji Adesina, Professor R Burford, Dr A Green, Conjoint Professor John Mackie, Professor Assaad Masri, Assoc. Prof R Creelman, Dr P Wormell, Professor I Thomas
Scheme Linkage Infrastructure Equipment & Facilities (LIEF) Partner Funding
Role Investigator
Funding Start 2004
Funding Finish 2004
GNo G0183842
Type Of Funding Not Known
Category UNKN
UON Y

Facility for Analysis of Thermal Decomposition of Solid Materials at High Pressures$15,000

Funding body: University of Sydney

Funding body University of Sydney
Project Team Conjoint Professor Bogdan Dlugogorski, Professor Eric Kennedy, Professor Behdad Moghtaderi, Emeritus Professor Terry Wall, Professor Scott Donne, Professor Adesoji Adesina, Professor R Burford, Dr A Green, Conjoint Professor John Mackie, Professor Assaad Masri, Assoc. Prof R Creelman, Dr P Wormell, Professor I Thomas
Scheme Linkage Infrastructure Equipment & Facilities (LIEF) Partner Funding
Role Investigator
Funding Start 2004
Funding Finish 2004
GNo G0183843
Type Of Funding Not Known
Category UNKN
UON Y
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Research Supervision

Number of supervisions

Completed4
Current0

Past Supervision

Year Level of Study Research Title Program Supervisor Type
2016 PhD Development of Organic Modified Zeolites and Metal Organic Frameworks (MOFs) for Carbon Dioxide (CO2) Capture from Humid Flue Gas Streams PhD (Chemical Engineering), Faculty of Engineering and Built Environment, The University of Newcastle Co-Supervisor
2015 PhD Thermal Studies of Chlorinated and Mixed Halogenated Biphenyls PhD (Chemical Engineering), Faculty of Engineering and Built Environment, The University of Newcastle Co-Supervisor
2011 PhD Catalytic Mechanism of the Deacon Reaction PhD (Chemical Engineering), Faculty of Engineering and Built Environment, The University of Newcastle Co-Supervisor
2008 PhD Theoretical Investigation on Formation and Destruction of Polychlorinated Dibenzo-p-Dioxins and Dibenzofurans (PCDD/Fs): Thermodynamic and Kinetic Studies PhD (Chemical Engineering), Faculty of Engineering and Built Environment, The University of Newcastle Co-Supervisor
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Conjoint Professor John Mackie

Position

Conjoint Professor
Priority Research Centre for Energy
School of Engineering
Faculty of Engineering and Built Environment

Focus area

Chemical Engineering

Contact Details

Email john.mackie@newcastle.edu.au
Phone (02) 4985 4439

Office

Room ATC Building
Location Callaghan
University Drive
Callaghan, NSW 2308
Australia
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