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Nanomaterials 2016, 6(8), 142; doi:10.3390/nano6080142

Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures

1
School of Energy Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610000, China
2
School of Chemical, Biological, and Materials Engineering, University of Oklahoma, Norman, OK 73019, USA
3
Department of Mechanical Engineering, National University of Singapore, Singapore 117576, Singapore
*
Author to whom correspondence should be addressed.
Academic Editors: Xianqiao Wang and Tienchong Chang
Received: 17 June 2016 / Revised: 22 July 2016 / Accepted: 27 July 2016 / Published: 30 July 2016
(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)
View Full-Text   |   Download PDF [3083 KB, uploaded 30 July 2016]   |  

Abstract

Here, we present a review of recent developments for an off-lattice Monte Carlo approach used to investigate the thermal transport properties of multiphase composites with complex structure. The thermal energy was quantified by a large number of randomly moving thermal walkers. Different modes of heat conduction were modeled in appropriate ways. The diffusive heat conduction in the polymer matrix was modeled with random Brownian motion of thermal walkers within the polymer, and the ballistic heat transfer within the carbon nanotubes (CNTs) was modeled by assigning infinite speed of thermal walkers in the CNTs. Three case studies were conducted to validate the developed approach, including three-phase single-walled CNTs/tungsten disulfide (WS2)/(poly(ether ether ketone) (PEEK) composites, single-walled CNT/WS2/PEEK composites with the CNTs clustered in bundles, and complex graphene/poly(methyl methacrylate) (PMMA) composites. In all cases, resistance to heat transfer due to nanoscale phenomena was also modeled. By quantitatively studying the influencing factors on the thermal transport properties of the multiphase composites, it was found that the orientation, aggregation and morphology of fillers, as well as the interfacial thermal resistance at filler-matrix interfaces would limit the transfer of heat in the composites. These quantitative findings may be applied in the design and synthesis of multiphase composites with specific thermal transport properties. View Full-Text
Keywords: off-lattice Monte Carlo simulation; multiphase polymer composites; carbon nanotube; graphene; thermal conductivity off-lattice Monte Carlo simulation; multiphase polymer composites; carbon nanotube; graphene; thermal conductivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Gong, F.; Duong, H.M.; Papavassiliou, D.V. Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures. Nanomaterials 2016, 6, 142.

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