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Molecular Dynamic Simulation of Thermal Conductivity of Carbon Nano-Peapods

[+] Author Affiliations
Liu Cui, Yanhui Feng, Xinxin Zhang, Wei Li

University of Science and Technology Beijing, Beijing, China

Paper No. HT2013-17589, pp. V004T14A020; 6 pages
doi:10.1115/HT2013-17589
From:
  • ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology
  • Volume 4: Heat and Mass Transfer Under Extreme Conditions; Environmental Heat Transfer; Computational Heat Transfer; Visualization of Heat Transfer; Heat Transfer Education and Future Directions in Heat Transfer; Nuclear Energy
  • Minneapolis, Minnesota, USA, July 14–19, 2013
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 978-0-7918-5550-8
  • Copyright © 2013 by ASME

abstract

The thermal conductivity of carbon nano-peapods, carbon nanotube (10,10) filled with fullerene molecules, is investigated by Equilibrium Molecular Dynamic Simulation based on Green-Kubo’s equation. Carbon nano-peapods structures are built by HyperChem. C-C bonding interactions are determined by the AIREBO potential, and the Lennard-Jones potential is used for expressing nonbonding interactions. The results show that filled fullerenes lead to the increment of thermal conductivity, relative to the bare carbon nanotubes. The thermal conductivity of carbon nano-peapods always increases with the rising filling ratio only if the filling ration is less than 100%. Once the nanotube is fully filled with fullerene molecules, a sudden drop in the thermal conductivity appears due to the restriction of molecules’ axially translational motion. Thermal conductivity of carbon nano-peapods reduces first and then increases with the increasing temperature. In addition, the thermal conductivity increases sharply with the increasing length. The length of thermal conductivity convergence for carbon nano-peapods seems much shorter than for bare carbon nanotubes.

Copyright © 2013 by ASME

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