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运用分子动力学模拟方法,对纳米尺度氩液体线的物理性质进行了研究。文中模拟计算了纳米线的熔点温度以及气液平衡状态下液态区密度、气态区密度和液体线的半径,并分析了模拟盒子尺寸和模拟温度对液体线物性的影响。结果表明,由于在初始结构中增加了气体分子,当模拟温度不变时,随模拟盒子尺寸的增加,液态区密度增大,气态区密度减小。但模拟盒子尺寸较小时,液体线半径不随模拟盒子尺寸发生变化。模拟计算所得的液态区密度十分接近宏观尺度氩液体密度时,模拟盒子的尺寸较合适。当模拟盒子尺寸固定不变时,液态区密度和气态区密度随温度的变化趋势与文献中宏观尺度氩液体和气体密度的变化趋势相同。结论可以为进一步系统地分析纳米尺度液体线的稳定性提供一定的依据。
The molecular dynamics simulation method was used to study the physical properties of nanoscale argon liquid lines. In this paper, the melting temperature of nanowires and the density of liquid zone, the density of liquid zone and the radius of liquid line in gas-liquid equilibrium are simulated and the effects of simulated box size and simulated temperature on the liquid line properties are analyzed. The results show that the density of the liquid zone increases and the density of the gaseous zone decreases with the increase of the size of the simulated box due to the increase of gas molecules in the initial structure. However, when the simulated box size is small, the liquid line radius does not change with the size of the simulated box. When the density of the liquid region calculated by simulation is very close to the density of the argon liquid at the macro scale, the size of the simulated box is more suitable. When the simulation box size is fixed, the tendency of liquid zone density and gaseous zone density with temperature changes in the same way as the macro-scale argon liquid and gas density in the literature. Conclusion can provide a basis for further systematic analysis of the stability of nanoscale liquid lines.