• Title/Summary/Keyword: Non-equilibrium Molecular Dynamics

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Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential

  • Wang, Zetao;Guo, Kailun;Wang, Chenglong;Zhang, Dalin;Tian, Wenxi;Qiu, Suizheng;Su, Guanghui
    • Nuclear Engineering and Technology
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    • v.54 no.8
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    • pp.3117-3129
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    • 2022
  • Deeply understanding the phase change of thin liquid sodium film inside wick pore is very important for further studying high-temperature sodium heat pipe's heat transfer. For the first time, the evaporation and condensation of thin liquid sodium film are investigated by the Lennard-Jones potential of molecular dynamics. Based on the startup and normal operation of the sodium heat pipe, three different cases are simulated. First, the equilibrium is achieved and the Mass Accommodation Coefficients of the three cases are 0.3886, 0.2119, 0.2615 respectively. Secondly, the non-equilibrium is built. The change of liquid film thickness, the number of gas atoms, the net evaporation flux (Jnet), the heat transfer coefficient (h) at the liquid-gas interface are acquired. Results indicate that the magnitude of the Jnet and the h increase with the basic equilibrium temperature. In 520-600 K (the startup of the heat pipe), the h has approached 5-6 W m-2 K-1 while liquid film thickness is in 11-13 nm. The fact shows that during the initial startup of the sodium heat pipe, the thermal resistance at the liquid-gas interface can't be negligible. This work is the complement and extension for macroscopic investigation of heat transfer inside sodium heat pipe. It can provide a reference for further numerical simulation and optimal design of the sodium heat pipe in the future.

Molecular Dynamics Simulation on the Thermal Boundary Resistance of a Thin-film and Experimental Validation (분자동역학을 이용한 박막의 열경계저항 예측 및 실험적 검증)

  • Suk, Myung Eun;Kim, Yun Young
    • Journal of the Computational Structural Engineering Institute of Korea
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    • v.32 no.2
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    • pp.103-108
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    • 2019
  • Non-equilibrium molecular dynamics simulation on the thermal boundary resistance(TBR) of an aluminum(Al)/silicon(Si) interface was performed in the present study. The constant heat flux across the Si/Al interface was simulated by adding the kinetic energy in hot Si region and removing the same amount of the energy from the cold Al region. The TBR estimated from the sharp temperature drop at the interface was independent of heat flux and equal to $5.13{\pm}0.17K{\cdot}m^2/GW$ at 300K. The simulation result was experimentally confirmed by the time-domain thermoreflectance technique. A 90nm thick Al film was deposited on a Si(100) wafer using an e-beam evaporator and the TBR on the film/substrate interface was measured using the time-domain thermoreflectance technique based on a femtosecond laser system. A numerical solution of the transient heat conduction equation was obtained using the finite difference method to estimate the TBR value. Experimental results were compared to the prediction and discussions on the nanoscale thermal transport phenomena were made.