Analysis of thermal transport in zinc oxide nanowires using molecular-dynamics simulations with the ReaxFF reactive force-field

Arvind Krishnasamy Bharathi, Adri Van Duin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish (US)
Title of host publication2010 14th International Heat Transfer Conference, IHTC 14
Pages417-426
Number of pages10
Volume6
DOIs
StatePublished - Dec 1 2010
Event2010 14th International Heat Transfer Conference, IHTC 14 - Washington, DC, United States
Duration: Aug 8 2010Aug 13 2010

Other

Other2010 14th International Heat Transfer Conference, IHTC 14
CountryUnited States
CityWashington, DC
Period8/8/108/13/10

All Science Journal Classification (ASJC) codes

  • Fluid Flow and Transfer Processes

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