Molecular Dynamics Simulation of Thermal Boundary Conductance Between Carbon Nanotubes and SiO2

We investigate thermal energy coupling between carbon nanotubes (CNTs) and SiO2 with non-equilibrium molecular dynamics simulations. The thermal boundary conductance (g) per unit CNT length is found to scale proportionally with the strength of the Van der Waals interaction (~X), with CNT diameter (~D), and as a weak power law of temperature (~T^1/3 between 200-600 K). The thermal relaxation time of a single CNT on SiO2 is independent of diameter, tau ~ 85 ps. With the standard set of parameters g ~ 0.1 W/m/K 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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