Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO 2
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We investigate thermal energy coupling between carbon nanotubes (CNTs) and ${\text{SiO}}_{2}$ 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 $(\ensuremath{\sim}\ensuremath{\chi})$, with CNT diameter $(\ensuremath{\sim}D)$, and as power law of temperature ($\ensuremath{\sim}{T}^{1/3}$ between 200 and 600 K). The thermal relaxation time of a single CNT on ${\text{SiO}}_{2}$ is independent of diameter, $\ensuremath{\tau}\ensuremath{\approx}85\text{ }\text{ps}$. With the standard set of parameters $g\ensuremath{\approx}0.1\text{ }\text{W}\text{ }{\text{K}}^{\ensuremath{-}1}\text{ }{\text{m}}^{\ensuremath{-}1}$ for a 1.7 nm diameter CNT at room temperature. Our results are comparable to, and explain the range of experimental values for CNT-${\text{SiO}}_{2}$ thermal coupling from variations in diameter, temperature, or details of the surface interaction strength.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/e27ace551d429f40897c80f3a4adc426f77c8e71
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In Materials Chemistry
Citations in the corpus
- Thermal conduction phenomena in carbon nanotubes and related nanostructured materials (2013, methodology): “Using MD, Ong and Pop (2010) estimated a thermal contact conductance of 0:1 Wm 1 K 1 for a 1.7 nm diameter SWCNT lying on a SiO2 substrate and the contact conductance per unit area for all diameters simulated was 5:8 107 Wm 2 K 1 at room temperature.”
- Thermal Transport across Solid Interfaces with Nanoscale Imperfections: Effects of Roughness, Disorder, Dislocations, and Bonding on Thermal Boundary Conductance (2013, background): “Several works have investigated this problem computationally or theoretically [92, 93, 138– 142].”
- Energy dissipation and transport in nanoscale devices (2010, background): “Moreover, it is relevant to point out that such nanoscale thermal coupling will be strongly dependent on the CNT diameter and substrate surface roughness of the measured samples, as recently revealed by molecular dynamics (MD) simulations [123].”