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Experimental and reactive molecular dynamic study on the oil-dispersible Pd nanoparticles for cracking aviation kerosene RP-3

Author

Listed:
  • Sun, Hao
  • Gao, Hui
  • Li, Yanhua
  • Du, Youchang
  • Wang, Jiao
  • Han, Huaizhi
  • Yao, Guice
  • Wen, Dongsheng

Abstract

Fully utilizing the chemical heat sink generated by hydrocarbon fuel cracking is critical for enhancing the endothermic cooling capacity of the fuel. In this study, a catalytic strategy based on oil-dispersible palladium nanoparticles (Pd NPs) is proposed for the supercritical cracking of RP-3. Pd NPs with an average size of 2.85 nm are synthesized and uniformly dispersed in RP-3, exhibiting long-term stability with a sedimentation rate below 7 % after 60 days. To evaluate the catalytic performance and reveal the complex catalytic cracking mechanism of hydrocarbon fuels under supercritical conditions, a combined approach of tubular reactor experiments and reactive force field molecular dynamics (ReaxFF MD) simulations is employed. Both experimental and simulation results demonstrate that, compared to thermal cracking, Pd/RP-3 catalytic cracking exhibits significant improvements in conversion, gas yield, olefin selectivity, and heat sink. At 700 °C, 200 ppm Pd NPs increase the heat sink of RP-3 from 2.52 MJ/kg to 2.77 MJ/kg. Kinetic analysis reveals that the enhancement is ascribed to the remarkable catalytic abilities of Pd NPs to reduce the activation energies for RP-3 cracking, C-C and C-H bond cleavage by approximately 66.7 %, 80.7 %, and 78.7 %, respectively. Pd also enhances dehydrogenation reactions, leading to higher yields of hydrogen and olefins, while effectively facilitating benzene rings decomposition within the aromatic components of RP-3. The synthesized oil-dispersible Pd NPs present great potential for enhancing the cooling capacity and the catalytic cracking mechanism proposed here may provide a theoretical foundation for designing efficient future catalysts.

Suggested Citation

  • Sun, Hao & Gao, Hui & Li, Yanhua & Du, Youchang & Wang, Jiao & Han, Huaizhi & Yao, Guice & Wen, Dongsheng, 2025. "Experimental and reactive molecular dynamic study on the oil-dispersible Pd nanoparticles for cracking aviation kerosene RP-3," Energy, Elsevier, vol. 334(C).
    • Handle: RePEc:eee:energy:v:334:y:2025:i:c:s0360544225033171
    DOI: 10.1016/j.energy.2025.137675
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    1. Ban, Xijie & Yu, Wei & Liu, Chao, 2024. "Thermal stability and pyrolysis mechanism of decamethyltetrasiloxane (MD2M) as a working fluid for organic Rankine cycle," Energy, Elsevier, vol. 306(C).
    2. Zheng, Mo & Li, Xiaoxia, 2024. "Co-pyrolysis behaviors of biomass and polymer plastics by using reactive molecular dynamics simulation," Energy, Elsevier, vol. 296(C).
    3. Xuan, Weiwei & Gao, Jian & Ma, Zhen & Cao, Chunyan & Yan, Shiying & Wang, Qi, 2024. "Synergistic mechanism and radicals interaction of the co-pyrolysis of lignite and PE based on ReaxFF-MD and DFT," Energy, Elsevier, vol. 289(C).
    4. Xu, Tong & Wang, Chunbo & Hong, Dikun & Li, Song & Yue, Shuang, 2023. "The synergistic effect during co-combustion of municipal sludge and coal: Experimental and ReaxFF molecular dynamic study," Energy, Elsevier, vol. 262(PB).
    5. 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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