| 都萍,杨春光,张丽,刘焕英.化学通报,2015,78(11):1023-1027. |
| 纳米尺度氩液体线物性的分子动力学模拟 |
| Molecular Dynamic Simulation on Physical Properties of Nano-Scale Argon Liquid Threads |
| 投稿时间：2014-11-06 修订日期：2015-04-21 |
| DOI： |
| 中文关键词: 分子动力学模拟 纳米尺度 氩液体线 物性 |
| 英文关键词:Molecular dynamic simulation Nano-scale Argon liquid thread Physical properties |
| 基金项目:国家自然科学基金资助项目，国家教育部回国人员科研启动基金项目，辽宁省博士科研启动基金项目 |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| The physical properties of nano-scale argon liquid threads were studies by molecular dynamic simulation method. The melting temperatures of nanowires, liquid region densities, vapor region densities, and radii of threads under liquid-vapor phase equilibrium were calculated. Effects of the size of the simulation box and the simulation temperature on physical properties of threads were also analyzed. Results showed that when choosing the same simulation temperature, liquid region density increases with the size of the simulation box and vapor region density decreases since vapor atoms were added to the initial structure; but the radius of the liquid thread was kept unchanged while the small simulation box was used, and the size of the simulation box was considered to be suitable if the liquid region density is very close to that of macro scale argon liquid; the variation tendency of liquid region densities and vapor region densities with simulation temperatures was the same as that of macro scale argon liquid and vapor under fixed size of the simulation box. Those conclusions can provide a certain basis for further systematical analysis of the stability of nano-scale liquid threads. |
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