ISSN Online: 2377-424X
ISBN Print: 978-1-56700-421-2
International Heat Transfer Conference 15
A Non-equilibrium Molecular Dynamics Study of Thermal Transport in Functionalized Carbon Nanotube/Polymer Nanocomposites
Abstract
Non-equilibrium molecular dynamics simulations were conducted to investigate effects of covalent
functionalization on thermal transport in single- and multi- walled carbon nanotubes and their polymer
nanocomposites. Results show that the functionalization degrades the longitudinal thermal conductivities of
single- and multi- walled carbon nanotubes in vacuum and their nanocomposites. Compared with single-walled
carbon nanotubes, multi-walled carbon nanotubes and their nanocomposites have larger thermal conductivities
with help of inner layers to transfer additional heat. The functionalization induced cross-link chemical bonds at
interface can significantly reduce both the intrinsic thermal conductivities of carbon nanotubes further and the
interfacial thermal resistance until the functionalization degree 0.15. However, the functionalization also
enlarges the thermal resistance of the near-interface polymer layer by its density variation.