| 不同结构单壁碳纳米管热传导的分子动力学模拟 |
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| 引用本文： | 毕可东,陈云飞,杨决宽,陈敏华. 不同结构单壁碳纳米管热传导的分子动力学模拟[J]. 东南大学学报(自然科学版), 2006, 36(3): 420-422 |
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| 作者姓名： | 毕可东 陈云飞 杨决宽 陈敏华 |
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| 作者单位： | 东南大学机械工程学院,南京,210096;东南大学机械工程学院,南京,210096;东南大学MEMS教育部重点实验室,南京,210096 |
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| 基金项目： | 国家研究发展基金，国家高技术研究发展计划(863计划) |
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| 摘 要： | 采用基于线性响应理论的平衡态分子动力学方法,计算了扶手椅型和锯齿型单壁碳纳米管(SWNTs)的导热系数,并给出其随管长、直径和温度的变化.在此基础上,对2种结构SWNTs的热传导性能进行了比较.模拟结果表明:SWNTs的导热系数在管长较短时随着管长的增加有所浮动但并不收敛,随温度的升高,导热系数将降低;2种结构SWNTs的导热系数均随着直径的减小而升高,且在相同直径时,不同结构碳纳米管的导热系数相差不大,这与输运方程进行理论求解的结果较为一致.
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| 关 键 词： | 热传导 单壁碳纳米管 分子动力学 |
| 文章编号： | 1001-0505（2006）03-0420-03 |
| 收稿时间： | 2005-12-20 |
| 修稿时间： | 2005-12-20 |
Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes with different structures |
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| Bi Kedong,Chen Yunfei,Yang Juekuan,Chen Minhua. Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes with different structures[J]. Journal of Southeast University(Natural Science Edition), 2006, 36(3): 420-422 |
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| Authors: | Bi Kedong Chen Yunfei Yang Juekuan Chen Minhua |
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| Affiliation: | 1.College of Mechanical Engineering, Southeast University, Nanjing 210096, China;2. Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing 210096, China |
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| Abstract: | Thermal conductivities of armchair and zigzag single-wall carbon nanotubes(SWNTs) are calculated using equilibrium molecular dynamics based on linear response theory.By investigating their dependence on tube length,diameter and temperature,thermal conductivities of SWNTs with different structures are compared with each other.It is demonstrated that thermal conductivities of SWNTs fluctuate with the increase of tube length but are not convergent when the tubes are relatively short,and decrease with the increase of temperature.It is also observed that thermal conductivities of both SWNTs increase with the decrease of the diameter of tubes and there is no obvious difference between them with the same diameter,which is reasonably consistent with results from solution of transport equation. |
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| Keywords: | thermal conductivity single-wall carbon nanotubes molecular dynamics |
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