本文利用AIREBO势函数、L.J势函数和Green-Kubo线性响应理论,结合分子动力学平衡方法模拟了碳纳米豆荚热导率.研究表明,C60分子的运动有益于能量传输,导致碳豆荚热导率高于空碳管.随着温度升高,碳豆荚热导率先减小后增大.随着长度增长,碳豆荚热导率逐渐增大,并趋于稳定收敛;而管径越大,热导率收敛速度越快,收敛长度越小.对于扶手椅型(n,n)碳豆荚,n≥11时,C60分子存在明显径向平移运动.碳豆荚热导率随着管径变大先降低后升高.碳豆荚热导率随C60填充率的增大而升高;但当填充率达到100％,因为此状态下C60分子的轴向平移运动突然消失,导致碳豆荚热导率突降.
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