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Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field

[+] Author Affiliations
Arvind Krishnasamy Bharathi, Adri van Duin

Pennsylvania State University, University Park, PA

Paper No. IHTC14-22733, pp. 417-426; 10 pages
  • 2010 14th International Heat Transfer Conference
  • 2010 14th International Heat Transfer Conference, Volume 6
  • Washington, DC, USA, August 8–13, 2010
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 978-0-7918-4941-5 | eISBN: 978-0-7918-3879-2
  • Copyright © 2010 by ASME


The objective of this paper is to determine the thermal conductivity of Zinc Oxide nanowire by Steady State Non-equilibrium and Transient Non-equilibrium Molecular Dynamics (SS-NEMD and T-NEMD) simulations using the ReaxFF reactive force field [5]. While SS-NEMD uses an equilibrated system and statistical averaging; T-NEMD uses cooling/heating rates in order to calculate the conductivity. The validity of the methods is first verified using Argon as a test case. The thermal conductivity of Argon thus calculated is compared with those presented by Bhowmick and Shenoy [20]. We then study the effects of system size using SS-NEMD method while effects of periodic boundary conditions — 1D, 2D and bulk variation of conductivity with temperature are analyzed using T-NEMD simulations. The results obtained compare favorably with those measured experimentally [12, 13]. Thus the SS-NEMD and T-NEMD methods are alternatives to the traditional Green-Kubo approach. In conjunction with ReaxFF, they are computationally cheaper than the Green-Kubo method and can be used to determine the thermal conductivity of materials involved in surface chemistry reactions such as catalysis and sintering.

Copyright © 2010 by ASME



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