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In this article, we address lattice heat transport in single-walled carbonnanotubes (CNTs) by a quantum mechanical calculation of three-phonon scatteringrates in the framework of the Boltzmann transport equation (BTE) and classicalmolecular dynamics (MD) simulation. Under a consistent choice of an empirical,realistic atomic interaction potential, we compare the tube length dependenceof the lattice thermal conductivity (TC) at room temperature determined from aniterative solution of the BTE and from a nonequilibrium MD (NEMD) approach.Qualitatively similar trends are found in the limit of short tubes, where anextensive regime of ballistic heat transport prevailing in CNTs of lengths$L\lesssim 1\,\rm{\mu m}$ is independently confirmed. In the limit of longtubes, the BTE approach suggests a saturation of TC with tube length, whereasdirect NEMD simulations of tubes extending up to $L=10\,\rm{\mu m}$ aredemonstrated to be insufficient to settle the question of whether a fullydiffusive heat transport regime and an intrinsic value of TC exist for CNTs.Noting that acoustic phonon lifetimes lie at the heart of a saturation of TCwith tube length as per the BTE framework, we complement the quantum mechanicalprediction of acoustic phonon lifetimes with an analysis of phonon modes in theframework of equilibrium MD (EMD). A normal mode analysis (NMA) with anemphasis on long wavelength acoustic modes corroborates the BTE prediction thatheat transport in CNTs in the long tube limit is governed by the lowattenuation rates of longitudinal and twisting phonons.

Heat transport in carbon nanotubes: Length dependence of phononic conductivity from the Boltzmann transport equation and molecular dynamics