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本文利用分子动力学模拟研究了双壁碳纳米管中的热驱动现象,当双壁碳纳米管的内管存在温差而产生热流时,外管总是沿着内管的热流方向运动。当内管温度梯度为几K/nm时,外管每个碳原子所受的热驱动力在3.5 fN到16 fN之间。根据热质理论,声子气的运动会对物质原子骨架产生作用力,它就是热流产生的热驱动力,这定性解释了热驱动现象的物理机制。此外,基于声子理论分析了热驱动机理,指出驱动力大小与热流成正比。
In this paper, molecular dynamics simulations were used to study the heat-driven phenomenon in double-walled carbon nanotubes. When the inner tube of double-walled carbon nanotubes has a temperature difference and heat flow occurs, the outer tube always moves along the heat flow direction of the inner tube. When the inner tube temperature gradient is a few K / nm, the thermal driving force for each carbon atom in the outer tube is between 3.5 fN and 16 fN. According to the theory of thermal mass, the movement of phonon gas will exert a force on the atomic skeleton of the material, which is the driving force of heat flow, which qualitatively explains the physical mechanism of the phenomenon of thermal driving. In addition, the thermal driving mechanism is analyzed based on the phonon theory, and the driving force is proportional to the heat flux.