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    Oxidation of Polyethylene under Corrosive NOx Atmosphere
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    † School of Engineering and Information Technology, Murdoch University 90 South Street, Murdoch, WA 6150, Australia
    ‡ Dyno Nobel Asia Pacific Pty Ltd., Mt Thorley, NSW 2330, Australia
    § Engler-Bunte-Institute, Karlsruhe Institute of Technology Engler-Bunte-Ring 1 Karlsruhe, 76131, Germany
    *(M.A.) Telephone: +61 89360 7507. E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2016, 120, 7, 3766–3775
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    https://doi.org/10.1021/acs.jpcc.5b10466
    Published January 22, 2016
    Copyright © 2016 American Chemical Society
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    Abstract

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    This contribution reports the results of comprehensive quantum-mechanical calculations of low-temperature oxidation (i.e., below the softening point) of polyethylene (PE) film in a corrosive NOx environment, by mapping out the potential energy surface for a large set of reactions, developing thermokinetic parameters for each elementary reaction and discussing in detail the most energetically favorable paths. Remarkably, addition of nitric oxide (NO) and nitrogen dioxide (NO2) results in formation of C-nitroso and nitro species, respectively, and successively leads to internal tautomerisation or concerted elimination of nitroxyl (HNO) and nitrous acid (HNO2). We demonstrate that, the presence of molecular oxygen sustains the formation of O-nitroso compounds, organic nitrites and nitrates. Reaction rate parameters have been established for all considered reactions over the temperature range of 300 to 800 K. The results presented herein provide new insights into the solid-state polymer-gas reactivity of PE in NOx atmosphere pertinent to thermal recycling of materials laden with PE and to cocombustion of PE with a nitrogen-rich fuel such as biomass. The results will find application to systems that involve oxidative decomposition of germane crystalline polyolefins/paraffins and pure carbon–hydrogen-type polymers induced by aggressive gases such as NO and NO2.

    Copyright © 2016 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.5b10466.

    • Cartesian coordinates, total energies, and standard thermodynamic values for all structures (PDF)

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    This article is cited by 22 publications.

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    2. Mohammednoor Altarawneh, Zainab Jaf, Hans Oskierski, Zhong-Tao Jiang, Jeff Gore, and Bogdan Z. Dlugogorski . Conversion of NO into N2 over γ-Mo2N. The Journal of Physical Chemistry C 2016, 120 (39) , 22270-22280. https://doi.org/10.1021/acs.jpcc.6b04107
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    17. Mohammednoor Altarawneh, Oday H. Ahmed, Mohammad Al-Harahsheh, Zhong-Tao Jiang, Nay Ming Huang, Hong Ngee Lim, Bogdan Z. Dlugogorski. Co-pyrolysis of polyethylene with products from thermal decomposition of brominated flame retardants. Chemosphere 2020, 254 , 126766. https://doi.org/10.1016/j.chemosphere.2020.126766
    18. Ibukun Oluwoye, Mohammednoor Altarawneh, Jeff Gore, Bogdan Z. Dlugogorski. Products of incomplete combustion from biomass reburning. Fuel 2020, 274 , 117805. https://doi.org/10.1016/j.fuel.2020.117805
    19. Kamal Siddique, Mohammednoor Altarawneh, Anam Saeed, Zhe Zeng, Jeff Gore, Bogdan Z. Dlugogorski. Interaction of NH2 radical with alkylbenzenes. Combustion and Flame 2019, 200 , 85-96. https://doi.org/10.1016/j.combustflame.2018.11.002
    20. Min‐Hsien Liu, Chuan‐Wen Liu, Hou‐Jen Tsai. Theoretical investigation of the catalytic effect of microingredients on ammonium perchlorate (AP) thermal decomposition. Journal of the Chinese Chemical Society 2018, 65 (12) , 1437-1446. https://doi.org/10.1002/jccs.201800195
    21. Ibukun Oluwoye, Bogdan Z. Dlugogorski, Jeff Gore, Hans C. Oskierski, Mohammednoor Altarawneh. Atmospheric emission of NO from mining explosives: A critical review. Atmospheric Environment 2017, 167 , 81-96. https://doi.org/10.1016/j.atmosenv.2017.08.006
    22. Ibukun Oluwoye, Bogdan Z. Dlugogorski, Jeff Gore, Phillip R. Westmoreland, Mohammednoor Altarawneh. Enhanced ignition of biomass in presence of NOx. Fire Safety Journal 2017, 91 , 235-242. https://doi.org/10.1016/j.firesaf.2017.03.042
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2016, 120, 7, 3766–3775
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.5b10466
    Published January 22, 2016
    Copyright © 2016 American Chemical Society
    Request reuse permissions

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