Transversal thermal transport in single-walled carbon nanotube bundles: Influence of axial stretching and intertube bonding

Using reverse nonequilibrium molecular dynamics simulations the influence of intermolecular bridges on the thermal conductivity (lambda) 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 lambda 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 lambda has been also studied. The observed lambda 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. (C) 2013 AIP Publishing LLC.