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Updated: Apr 6, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations
Liang Chen1, Xiaojia Wang2, Satish Kumar3
1School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, P.R. China.
Abstract:
In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal conductivity of C60, obtained from the linear extrapolation of inverse conductivity vs. inverse length curve, is 0.2 W m(-1) K(-1) at room temperature, while the thermal conductivity of PCBM saturates at ~0.075 W m(-1) K(-1) around 20 nm. The different length-dependence behavior of thermal conductivity indicates that the long-wavelength and low-frequency phonons have large contribution to the thermal conduction in C60. The decrease in thermal conductivity of fullerene derivatives can be attributed to the reduction in group velocities, the decrease of the frequency range of acoustic phonons, and the strong scattering of low-frequency phonons with the alkyl chains due to the significant mismatch of vibrational density of states in low frequency regime between buckyball and alkyl chains in PCBM.
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