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Thermal decomposition and interaction mechanism of HFC-227ea/n-hexane as a zeotropic working fluid for organic Rankine cycle

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  • Huo, Erguang
  • Hu, Zheng
  • Wang, Shukun
  • Xin, Liyong
  • Bai, Mengna

Abstract

Organic Rankine Cycle (ORC) is an effectively technology for the utilization of industrial waste heat and renewable energy. Zeotropic working fluids are more attractive than pure working fluids due to their lower exergy losses, higher cycle efficiencies and higher work outputs. The thermal stability is the major limitation factor for the selection of working fluid in the high temperature ORCs. This paper investigates the thermal decomposition and interaction mechanism of HFC-227ea/n-hexane as a zeotropic working fluid by using ReaxFF reactive molecular dynamic simulations and density functional theory calculations. The thermal decomposition process, the effects of temperature and HFC-227ea to n-hexane ratio on the thermal decomposition of HFC-227ea/n-hexane zeotropic working fluid, and the interaction between HFC-227ea to n-hexane for the thermal stability of zeotropic working fluid were investigated. The results showed that the hydrogen bond formed between HFC-227ea and n-hexane in HFC-227ea/n-hexane zeotropic working fluid improved the thermal stability of n-hexane and weakened the thermal stability of HFC-227ea. Therefore, the thermal stability of the HFC-227ea/n-hexane zeotropic working fluid is better than that of pure n-hexane and weaker than that of pure HFC-227ea.

Suggested Citation

  • 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).
    • Handle: RePEc:eee:energy:v:246:y:2022:i:c:s0360544222003383
    DOI: 10.1016/j.energy.2022.123435
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    References listed on IDEAS

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    Cited by:

    1. Yu, Wei & Liu, Chao & Tan, Luxi & Li, Qibin & Xin, Liyong & Wang, Shukun, 2023. "Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study," Energy, Elsevier, vol. 284(C).
    2. 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).
    3. Feng, Yong-qiang & Wang, Yu & Yao, Lin & Xu, Jing-wei & Zhang, Fei-yang & He, Zhi-xia & Wang, Qian & Ma, Jian-long, 2023. "Parametric analysis and thermal-economical optimization of a parallel dual pressure evaporation and two stage regenerative organic Rankine cycle using mixture working fluids," Energy, Elsevier, vol. 263(PA).
    4. 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).
    5. Bai, Mengna & Huo, Erguang & Wang, Jiaming & Zhang, Qingfa & Wang, Shukun & Cai, Shouyin & Zhang, Shijie, 2024. "ReaxFF reactive molecular dynamic and density functional theory study on the co-pyrolysis mechanism of waste 1,1,1,2-tetrafluoroethane and waste plastics to produce high value-added chemicals and fuel," Energy, Elsevier, vol. 299(C).

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