Department of Chemistry, Sharif University of Technology, 11365-9516 Tehran, Iran.
J Chem Phys. 2013 Nov 14;139(18):184704. doi: 10.1063/1.4828942.
Using reverse nonequilibrium molecular dynamics simulations the influence of intermolecular bridges on the thermal conductivity (λ) in carbon nanotube (CNT) bundles has been investigated. The chosen cross linkers (CH2, O, CO) strengthen the transversal energy transport relative to the one in CNT bundles without bridges. The results showed that λ does not increase linearly with the linker density. The efficiency of the heat transport is determined by the number of linkers in the direction of the heat flux, the type of the linker, and their spatial ordering. The influence of a forced axial stress on the transversal λ has been also studied. The observed λ reduction with increasing axial stretching in a neat CNT bundle can be (over)compensated by cross linkers. The present computational data emphasize the contribution of phonons to the transversal heat transport in CNT bundles with intertube bonds.
使用反向非平衡分子动力学模拟研究了分子间桥对碳纳米管（CNT）束热导率（λ）的影响。所选择的交联剂（CH2、O、CO）相对于没有桥的 CNT 束增强了横向能量传输。结果表明，λ不会随连接密度线性增加。热传输的效率取决于热流方向上的连接数量、连接剂的类型及其空间排列。还研究了轴向应力对横向 λ 的影响。在纯净 CNT 束中，随着轴向拉伸的增加，观察到的 λ 减少可以通过交联剂来补偿。目前的计算数据强调了声子对 CNT 束中跨管键合的横向热传输的贡献。
