论文部分内容阅读
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,C_(60)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C_(60)填充率的增大而升高;但当填充率达到100%,因为此状态下C_(60)分子的轴向平移运动突然消失,导致碳豆荚热导率突降。
In this paper, AIREBO potential function, L.J potential function and Green-Kubo linear response theory, combined with molecular dynamics equilibrium method to simulate the thermal conductivity of carbon nano-pods. Research shows that the movement of C60 molecules is beneficial to energy transfer, resulting in higher thermal conductivity of carbon pod than empty carbon tube. With the increase of temperature, the thermal conductivity of carbon pod first decreased and then increased. With the increase of length, the thermal conductivity of carbon pod increased gradually and tended to stabilize. The larger the diameter, the faster the thermal conductivity converged and the shorter the convergence length. For armchair type (n, n) carbon pods, there is significant radial translational movement of C 60 molecules when n≥11. The thermal conductivity of carbon pod first decreased and then increased with the increase of diameter. The thermal conductivity of carbon pod increased with the filling rate of C_ (60). However, when the filling rate reached 100%, the axial translational movement of C_ (60) suddenly disappeared and the thermal conductivity of carbon pod Sudden drop