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 . 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 . 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.
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Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field
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Bharathi, AK, & van Duin, A. "Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field." Proceedings of the 2010 14th International Heat Transfer Conference. 2010 14th International Heat Transfer Conference, Volume 6. Washington, DC, USA. August 8–13, 2010. pp. 417-426. ASME. https://doi.org/10.1115/IHTC14-22733
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