Thermal conduction of carbon nanotubes using molecular dynamics

By Z. Yao, Jian-Sheng Wang, Baowen Li, Gui-rong Liu. 2004

135 citations recorded by the source corpus.

The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low frequency vibration modes exist in longer CNTs, and they effectively contribute to the divergence of thermal conductance.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/602b9e46a54c1b631f9fcd112bf1ed0d1159563b

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In Materials Chemistry

Citations in the corpus

Heat transport in low-dimensional systems (2008, background): “rging conductivity we expect that these reported values, both in experiments and simulations, will increase with increasing length of the wire. In fact simulations by Maruyama [183] and by Yao et al. [185], again with realistic potentials, do ﬁnd such a increase. A more recent simulation [186] howev”
Thermal conduction phenomena in carbon nanotubes and related nanostructured materials (2013, methodology): “For SWCNTs, this second method is often approximated as the circumference of the CNT multiplied by the thickness of the carbon shell, which is typically chosen to be between the sp2 bond length ( ¼ 0:142 nm) and the interlayer spacing in graphite ( ¼ 0:34 nm) (Yao et al., 2005).”
On the modeling of carbon nanotubes: A critical review (2014, unknown): “[170] 2005 MD – – – – 1–4 10”
Molecular transport junctions: vibrational effects (2006, background): “orm calorimetry at nanometric scale.[453, 454] The thermal conductivity and thermoelectric power of single carbon nanotubes were studied both experimentally[455, 456, 457] and theoretically[458, 459] [460, 461]. In a different experiment, Schwab et al[462] have observed the quantum thermal conductan”
A Review of Cooling in Microchannels (2011, background): “The length and the thermal conductivity of a SWNT are proportional to each other, while the thermal conductivity does not depend linearly on the diameter [ 65 , 66 , 67 , 68 ].”