采用分子动力学方法研究了含内热源单壁碳纳米管（5，5）的热导率，并与恒温差法结果进行了比较。研究发现，尽管两种模拟方法所得热导率均随管长增加而增加，但内热源法计算的热导率比恒温差法计算的热导率小，最大差别可达一倍左右。本文结合声子动力学理论建立了简单一维导热模型，较好地解释了这一现象。
Thermal conductivity of （5, 5） single-walled carbon nanotubes with internal heat source is investigated by using nonequilibrium molecular dynamics simulations. Though the thermal con- ductivity of carbon nanotubes with internal heat source increases with the increase of the tube length, the present results are found to be smaller than those of carbon nanotubes with fixed temperature difference even by half in some cases. Based on the theory of phonon dynamics, a simple one-dimensional heat conduction model is developed to explain this phenomenon.
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