| 石墨烯纳米带导热的分子动力学模拟 |
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| 引用本文： | 吴霜,王继芬,王绪哲,谢华清. 石墨烯纳米带导热的分子动力学模拟[J]. 上海第二工业大学学报, 2019, 0(4): 269-274 |
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| 作者姓名： | 吴霜 王继芬 王绪哲 谢华清 |
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| 作者单位： | 1. 上海海事大学 商船学院, 上海 201306,1. 上海海事大学 商船学院, 上海 201306; 2. 上海第二工业大学 理学院, 上海 201209),1. 上海海事大学 商船学院, 上海 201306,2. 上海第二工业大学 理学院, 上海 201209 |
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| 基金项目： | 国家自然科学基金面上项目 (51776116), 国家自然科学基金重大项目 (51590902) 资助 |
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| 摘 要： | 利用MEDEA软件建立并优化了单层石墨烯模型,采用非平衡分子动力学方法对单层石墨烯热导率进行了计算。研究了几何尺寸、温度对扶手型石墨烯纳米带(AGNRs)和锯齿型石墨烯纳米带(ZGNRs)导热系数的影响。模拟结果表明在相同温度下AGNRs的导热系数高于ZGNRs, GNRs导热系数随着纳米带宽度和长度的增加而增大,且增长近似于线性增加。模拟结果还表明形状对纳米带的热导率有影响,三角形GNRs存在热整流效应且热导率随温度的升高而降低。
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| 关 键 词： | 石墨烯 分子动力学模拟 热导率 热整流 |
Thermal Conductivity of Graphene Nanoribbons byMolecular Dynamics Simulations |
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| WU Shuang,WANG Ji-fen,WANG Xu-zhe and XIE Hua-qing. Thermal Conductivity of Graphene Nanoribbons byMolecular Dynamics Simulations[J]. Journal of Shanghai Second Polytechnic University, 2019, 0(4): 269-274 |
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| Authors: | WU Shuang WANG Ji-fen WANG Xu-zhe XIE Hua-qing |
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| Affiliation: | 1. Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China;,1. Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China;2. School of Sciences, Shanghai Polytechnic University, Shanghai 201209, China,1. Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China; and 2. School of Sciences, Shanghai Polytechnic University, Shanghai 201209, China |
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| Abstract: | The single-layer graphene models were established and optimized by the software MEDEA. The thermal conductivity ofthe single-layer graphene was calculated with the nonequilibrium molecular dynamics. We analyzed the effect of temperature on thethermal conductivity of armchair graphene nanoribbons (AGNRs) and zigzag graphene nanoribbons (ZGNRs) with different shapes.The simulation results show that the thermal conductivity of the ZGNRs is higher than that of AGNRs. The thermal conductivity of theGNRs increases with both width and length and its growth remained generally linear increase. It also shows that the shape can affectthe thermal conductivity of GNRs. The triangular GNRs have the thermal rectification effect and thermal conductivity decreases withtemperature. |
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| Keywords: | graphene molecular dynamics thermal conductivity thermal rectification |
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