Molecular dynamics simulations of thermal transport in porous nanotube network structures

V Varshney and AK Roy and G Froudakis and BL Farmer, NANOSCALE, 3, 3679-3684 (2011).

DOI: 10.1039/c1nr10331h

Carbon nanotube based 3D nanostructures have shown a lot of promise towards designing next generation of multi-functional systems, such as nano-electronic devices. Motivated by their recent successful experimental synthesis as well as characterization, and realizing that thermal dissipation is an important concern in proposed devices because of ever-increasing power density, we have investigated the phononic thermal transport behavior in 3D porous nanotube network structures using reverse non-equilibrium molecular dynamics simulations. Based on our study, the length scale associated with the distance between nanotube junctions emerges as the most dominating parameter that governs phonon scattering (hence the characteristic mean free path) and the heat flow in these nanostructures at molecular length scales. However, because of their spatial inhomogeneity, we show that the aerial density of carbon nanotubes (normal to heat flow) is also of critical importance in determining their system-level thermal conductivity. Based on our findings, we postulate that both parameters should be considered while designing nano-devices where thermal management is relevant.

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