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The oxidation decom position mechanisms of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment

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  • Huo, Erguang
  • Liu, Chao
  • Xu, Xiaoxiao
  • Li, Qibin
  • Dang, Chaobin
  • Wang, Shukun
  • Zhang, Cheng

Abstract

A series of ReaxFF-MD simulations are employed to illuminate the oxidation mechanism of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment. The results showed that H2O molecule has a significant impact on the HFO-1336mzz(Z) oxidation reactions and promotes the rate of HFO-1336mzz(Z) oxidation decomposition. H2O molecule can react with H and O radicals to form OH radical and will provide more H atoms to combine with F radicals to generate HF molecule. The OH radical plays a crucial role in the HFO-1336mzz(Z) oxidation reactions because the reactivity of OH radical. CO2, COF2 and HF are dominant products and the other radicals COF, O, F, CF3 and CO2F have a significant impact on the HFO-1336mzz(Z) oxidation reactions. The chemical equations of HFO-1336mzz(Z) oxidation in different conditions are presented to expound the comprehensive oxidation mechanism.

Suggested Citation

  • Huo, Erguang & Liu, Chao & Xu, Xiaoxiao & Li, Qibin & Dang, Chaobin & Wang, Shukun & Zhang, Cheng, 2019. "The oxidation decom position mechanisms of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment," Energy, Elsevier, vol. 185(C), pages 1154-1162.
    • Handle: RePEc:eee:energy:v:185:y:2019:i:c:p:1154-1162
    DOI: 10.1016/j.energy.2019.07.140
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    References listed on IDEAS

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    1. Feng, Biao & Yang, Zhao & Zhai, Rui, 2017. "Experimental research on the concentration characteristics of R32 and R161′ combustion product HF," Energy, Elsevier, vol. 125(C), pages 671-680.
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    Cited by:

    1. Huo, Erguang & Hu, Zheng & Wang, Shukun & Xin, Liyong & Bai, Mengna, 2022. "Thermal decomposition and interaction mechanism of HFC-227ea/n-hexane as a zeotropic working fluid for organic Rankine cycle," Energy, Elsevier, vol. 246(C).
    2. Chen, Yubo & Yang, Zhao & Lv, Zijian & Zhang, Yong & Li, Jie & Fei, Teng, 2023. "Combustion mechanism and product characteristics of 2,3,3,3-tetrafluoropropene as an environmentally friendly working fluid for organic Rankine cycle," Energy, Elsevier, vol. 268(C).
    3. Monge-Palacios, M. & Grajales-González, E. & Sarathy, S. Mani, 2023. "Methanol oxy-combustion and supercritical water oxidation: A ReaxFF molecular dynamics study," Energy, Elsevier, vol. 283(C).
    4. Zhang, Shijie & Yu, Yujie & Huang, Rui & Yin, Jianyong & Huo, Erguang, 2024. "ReaxFF reactive molecular dynamic and density functional theory study on supercritical water gasification of waste hydrofluorocarbons to fuels," Energy, Elsevier, vol. 299(C).
    5. Xin, Liyong & Yu, Wei & Liu, Chao & Liu, Lang & Wang, Shukun & Li, Xiaoxiao & Liu, Yu, 2023. "Thermal stability of a mixed working fluid (R513A) for organic Rankine cycle," Energy, Elsevier, vol. 263(PF).
    6. Huo, Erguang & Xu, Dong & Wang, Shukun & Chen, Yongping, 2023. "Thermal decomposition mechanism and thermal stability prediction of n-pentane/n-butane mixture," Energy, Elsevier, vol. 284(C).

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