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ReaxFF reactive molecular dynamic and density functional theory study on supercritical water gasification of waste hydrofluorocarbons to fuels

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  • Zhang, Shijie
  • Yu, Yujie
  • Huang, Rui
  • Yin, Jianyong
  • Huo, Erguang

Abstract

Hydrofluorocarbon (HFC) working fluid with high global warming potential are step out of the stage of history due to the intensifying global greenhouse effect. Supercritical water gasification (SCWG), an effective and clean waste disposal method, may have better potential for the conversion of waste HFCs working fluid. ReaxFF reactive molecular dynamic and density functional theory method are used in this work to investigate the SCWG mechanism of HFC-245fa. The results indicate that the main products of HFC-245fa SCWG are high value-added chemicals and fuels such as CO, CO2, H2, and HF. During the gasification process, almost 100 % of the F atoms in HFC-245fa have the potential to become HF, which means that the SCWG method has a strong defluorination effect. The generation of H2 molecules is promoted and the formation of CO molecule is inhibited in the presence of H2O molecules. More importantly, hydrogen bonds are formed between HFC-245fa and H2O molecules, which results in the dissociation of HFC-245fa is improved by the SCWG environment. This work provides an available and environmentally friendly route for the efficient conversion of waste HFCs to fuels.

Suggested Citation

  • 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).
    • Handle: RePEc:eee:energy:v:299:y:2024:i:c:s0360544224012076
    DOI: 10.1016/j.energy.2024.131434
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    References listed on IDEAS

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    1. Shen, Qian & Zhu, Xianqing & Peng, Yang & Xu, Mian & Huang, Yun & Xia, Ao & Zhu, Xun & Liao, Qiang, 2024. "Structure evolution characteristic of hydrochar and nitrogen transformation mechanism during co-hydrothermal carbonization process of microalgae and biomass," Energy, Elsevier, vol. 295(C).
    2. Wang, E.H. & Zhang, H.G. & Fan, B.Y. & Ouyang, M.G. & Zhao, Y. & Mu, Q.H., 2011. "Study of working fluid selection of organic Rankine cycle (ORC) for engine waste heat recovery," Energy, Elsevier, vol. 36(5), pages 3406-3418.
    3. 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).
    4. Xin, Liyong & Liu, Chao & Tan, Luxi & Xu, Xiaoxiao & Li, Qibin & Huo, Erguang & Sun, Kuan, 2021. "Thermal stability and pyrolysis products of HFO-1234yf as an environment-friendly working fluid for Organic Rankine Cycle," Energy, Elsevier, vol. 228(C).
    5. Mateu-Royo, Carlos & Navarro-Esbrí, Joaquín & Mota-Babiloni, Adrián & Molés, Francisco & Amat-Albuixech, Marta, 2019. "Experimental exergy and energy analysis of a novel high-temperature heat pump with scroll compressor for waste heat recovery," Applied Energy, Elsevier, vol. 253(C), pages 1-1.
    6. 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.
    7. Jin, Hui & Wang, Huibo & Wu, Zhenqun & Ren, Zhenhua & Ou, Zhisong, 2019. "Numerical investigation on drag coefficient and flow characteristics of two biomass spherical particles in supercritical water," Renewable Energy, Elsevier, vol. 138(C), pages 11-17.
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