Molecular Dynamics Study on the Mechanism of Nanoparticle Phase Change Caused by Collision with Wall Surface

  • LI Jiawei ,
  • WANG Guanbang ,
  • ZHANG Xinrong
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  • 1. Department of Energy and Resources Engineering, College of Engineering, Peking University, Beijing 100871, China
    2. Beijing Engineering Research Center of City Heat, Peking University, Beijing 100871, China

网络出版日期: 2023-12-01

基金资助

The support of National Natural Science Foundation of China (Grant No. 51776002) and the support from Beijing Engineering Research Center of City Heat are gratefully acknowledged.

版权

Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2022

Molecular Dynamics Study on the Mechanism of Nanoparticle Phase Change Caused by Collision with Wall Surface

  • LI Jiawei ,
  • WANG Guanbang ,
  • ZHANG Xinrong
Expand
  • 1. Department of Energy and Resources Engineering, College of Engineering, Peking University, Beijing 100871, China
    2. Beijing Engineering Research Center of City Heat, Peking University, Beijing 100871, China

Online published: 2023-12-01

Supported by

The support of National Natural Science Foundation of China (Grant No. 51776002) and the support from Beijing Engineering Research Center of City Heat are gratefully acknowledged.

Copyright

Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2022

摘要

与壁面的碰撞会导致纳米颗粒的分子逃逸,这表明纳米颗粒会发生相变。理解上述发生相变的纳米颗粒碰撞过程的机理对于能质输运中的应用具有重要意义。本研究采用分子动力学方法模拟了单原子氩分子纳米颗粒与镍金属晶体壁面的碰撞过程,分别分析了逃逸分子的运动行为和能量转换规律,进一步讨论了分子间作用力和初始温度对碰撞过程的影响。研究结果表明,由于分子间作用力,纳米颗粒可被壁面加速并最终与之碰撞,分子通过壁面反弹或分子间的能量交换(势能和动能之间的能量转换)从纳米颗粒逃逸。远离纳米颗粒中心的分子更有可能逃逸,而逃逸分子的速度符合麦克斯韦分布。分子间作用力越小、初始温度越高,则逃逸分子越多、相变潜力越大。作为纳米颗粒在壁面附近相变的基础研究,本文有助于进一步研究纳米颗粒的传热特性和相变机理。

本文引用格式

LI Jiawei , WANG Guanbang , ZHANG Xinrong . Molecular Dynamics Study on the Mechanism of Nanoparticle Phase Change Caused by Collision with Wall Surface[J]. 热科学学报, 2022 , 31(4) : 1145 -1154 . DOI: 10.1007/s11630-022-1664-z

Abstract

The collision between the nanoparticle and wall surface is supposed to cause the escape of nanoparticle molecules which indicates the potential phase change of the nanoparticle. It is significant to understand the mechanism of the collision process involved with phase change for applications of nanoparticles in energy and mass transfer. In this study, the collision process between nanoparticle made of monatomic argon molecule and wall surface made of nickel metal crystal is simulated by molecular dynamics method. The travelling behavior and energy transformation of escaped molecules are respectively analyzed. The effects of the intermolecular force and initial temperature on the collision process are further discussed. The results show that the nanoparticle can be accelerated by the wall surface with the intermolecular force and finally collide with it. The molecules escape from the nanoparticle either by bouncing off the wall surface or the intermolecular energy exchange with the energy transformation between the potential energy and kinetic energy. The molecules far from the nanoparticle center are more likely to escape, while the velocity distributions of the escaped molecules follow the Maxwell distribution. More escaped molecules, namely higher phase change potential, are observed with lower intermolecular force and higher initial temperature. As a fundamental study on nanoparticle phase change in the vicinity of wall surface, the present investigation will be helpful for further study on the heat transfer characteristics and phase change mechanisms of nanoparticles.

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