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Improvement of hard-sphere/pseudo-particle modeling (HS-PPM) for high Knudsen number gas-solid flows
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Mingcan Zhaoa, Feiguo Chena, Yu Zhanga, Chengxiang Lia, c, Tianhao Qiub, Wei Gea, c, *
Particuology | 2026, 115 : 292 - 308
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Particuology | 2026, 115: 292-308
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Improvement of hard-sphere/pseudo-particle modeling (HS-PPM) for high Knudsen number gas-solid flows
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Mingcan Zhaoa, Feiguo Chena, Yu Zhanga, Chengxiang Lia, c, Tianhao Qiub, Wei Gea, c, *
Affiliations
  • aState Key Laboratory of Mesoscience and Process Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China
  • bSchool of Energy Science and Engineering, Harbin Institute of Technology (HIT), Harbin, 150001, China
  • cSchool of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China
Published: 2026-08-10 doi: 10.1016/j.partic.2026.06.002
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Hard-sphere/pseudo-particle modeling (HS-PPM) provides a parallel and more versatile implementation of molecular dynamics simulation based on hard-sphere model at large scales with remarkable performance. For more practical applications, however, more sophisticated and realistic boundary conditions have to be incorporated. In this work, the artifact of inlet-outlet coupling due to periodic boundary is basically eliminated by adding collisions at both ends and proportional-integral-differential (PID) control of density at the outlet based on implicit boundary conditions, maintaining reasonable flow field there for both high (up to 13.0) and low (down to 0.0) Mach numbers. Moreover, geometrically complex boundaries are approximated by a large number of polygonal (in particular, triangular) elements, instead of exact analytical descriptions, to balance the accuracy and efficiency. Given the challenges of nanoscale experimentation, the drag coefficients from simulation conducted at matching dimensionless numbers were compared with macroscopic results. With these improvements, the flow around a conical particle and the Inflatable Re-entry Vehicle Experiment (IRVE) was successfully simulated and demonstrated consistent to experiment and numerical results from direct simulation Monte Carlo (DSMC) towards the continuum flow limit (with the Knudsen number ranging from 0.1 to 1.7). Furthermore, the drag coefficient of nano-particles in fluid flow, which is challenging for experimental measurement, was obtained from simulation results, and the potential of HS-PPM in simulating particles and systems with complex structures is exemplified by the gas flow and diffusion in porous micro/nano-particles.

HS-PPM  /  Implicit boundary conditions  /  Triangular elements  /  Flow around porous particles  /  Rarefied gas  /  Supersonic flow
Mingcan Zhao, Feiguo Chen, Yu Zhang, Chengxiang Li, Tianhao Qiu, Wei Ge. Improvement of hard-sphere/pseudo-particle modeling (HS-PPM) for high Knudsen number gas-solid flows[J]. Particuology, 2026 , 115 : 292 -308 . DOI: 10.1016/j.partic.2026.06.002
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Funding
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  • Key Program of the Chinese Academy of Sciences
  • National Natural Science Foundation of China(22293024; 22478390; 22178347; 22308359)
  • IPE Project for Frontier Basic Research(QYJC-2022-001)
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Year 2026 volume 115 Issue 0
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49
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Article Info
doi: 10.1016/j.partic.2026.06.002
  • Receive Date：2026-02-12
  • Online Date：2026-08-20
  • Published：2026-08-10
Article Data
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History
  • Received：2026-02-12
  • Revised：2026-05-16
  • Accepted：2026-06-01
Funding
Key Program of the Chinese Academy of Sciences
National Natural Science Foundation of China(22293024; 22478390; 22178347; 22308359)
IPE Project for Frontier Basic Research(QYJC-2022-001)
Affiliations
    aState Key Laboratory of Mesoscience and Process Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China
    bSchool of Energy Science and Engineering, Harbin Institute of Technology (HIT), Harbin, 150001, China
    cSchool of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

Corresponding:

* State Key Laboratory of Mesoscience and Process Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China. E-mail address: (W. Ge).
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表12种不同金属材料的力学参数
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Number of
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Number of
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小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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