Abstract
We study the effect of tube-end reflectivity on thermal transport property calculations of carbon nanotubes with non-equilibrium molecular dynamics to explore the possibility to reduce the length of heat bath which has to be comparable to the length of the region of interest in the case of rigid boundaries (RB) adopted in previous studies. We implement atomic scale non-reflecting boundaries (NRB) for this purpose, and found that the NRB acts as a thermal sink, which is not ideally suited to the task of improving thermal property calculations; however, a hybrid asymmetric system with the NRB condition for one tube-end and the RB for the other is found to reduce cold end resistance to near zero, and thus is promising to improve the efficiency of thermal property simulations while keeping the accuracy. [DOI: 10.1380/ejssnt.2010.313]
