Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W∕m K and existing theoretical predictions range from several dozens to 9500 W∕m K. To clarify the several-order-of-magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several individual (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. Nanotube lengths ranging from 5 nm to 40 nm are investigated. The results indicate that thermal conductivity increases with nanotube length, varying from about 10 W∕m to 375 W∕m K depending on the various simulation conditions. Phonon decay times on the order of hundreds of fs are computed. These times increase linearly with length, indicating ballistic transport in the nanotubes. A simple estimate of speed of sound, which does not require involved calculation of dispersion relations, is presented based on the heat current autocorrelation decay. Agreement with the majority of theoretical/computational literature thermal conductivity data is achieved for the nanotube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.
Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data
