Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO2

ZY Ong and E Pop, PHYSICAL REVIEW B, 81, 155408 (2010).

DOI: 10.1103/PhysRevB.81.155408

We investigate thermal energy coupling between carbon nanotubes (CNTs) and SiO2 with nonequilibrium molecular dynamics simulations. The phonon thermal boundary conductance (g) per CNT unit length is found to scale proportionally with the strength of the van der Waals interaction (similar to chi), with CNT diameter (similar to D), and as power law of temperature (similar to T-1/3 between 200 and 600 K). The thermal relaxation time of a single CNT on SiO2 is independent of diameter, tau approximate to 85 ps. With the standard set of parameters g approximate to 0.1 W K-1 m(-1) for a 1.7 nm diameter CNT at room temperature. Our results are comparable to, and explain the range of experimental values for CNT-SiO2 thermal coupling from variations in diameter, temperature, or details of the surface interaction strength.

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