Atomistic Simulations, Mesoscopic Modeling, and Theoretical Analysis of Thermal Conductivity of Bundles Composed of Carbon Nanotubes

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dc.contributor.author Volkov, Alexey N.
dc.contributor.author Salaway, Richard N.
dc.contributor.author Zhigilei, Leonid V.
dc.date.accessioned 2018-10-12T20:50:16Z
dc.date.available 2018-10-12T20:50:16Z
dc.date.issued 2013-09-10
dc.identifier.citation Volkov, A., Salaway, R., Zhigilei, L. (2013): Atomistic Simulations, Mesoscopic Modeling, and Theoretical Analysis of Thermal Conductivity of Bundles Composed of Carbon Nanotubes. Journal of Applied Physics, 114(10). DOI: 10.1063/1.4819911 en_US
dc.identifier.uri http://ir.ua.edu/handle/123456789/4027
dc.identifier.uri https://aip.scitation.org/doi/10.1063/1.4819911
dc.description.abstract The propensity of carbon nanotubes (CNTs) to self-organize into continuous networks of bundles has direct implications for thermal transport properties of CNT network materials and defines the importance of clear understanding of the mechanisms and scaling laws governing the heat transfer within the primary building blocks of the network structures—close-packed bundles of CNTs. A comprehensive study of the thermal conductivity of CNT bundles is performed with a combination of non-equilibrium molecular dynamics (MD) simulations of heat transfer between adjacent CNTs and the intrinsic conductivity of CNTs in a bundle with a theoretical analysis that reveals the connections between the structure and thermal transport properties of CNT bundles. The results of MD simulations of heat transfer in CNT bundles consisting of up to 7 CNTs suggest that, contrary to the widespread notion of strongly reduced conductivity of CNTs in bundles, van der Waals interactions between defect-free well-aligned CNTs in a bundle have negligible effect on the intrinsic conductivity of the CNTs. The simulations of inter-tube heat conduction performed for partially overlapping parallel CNTs indicate that the conductance through the overlap region is proportional to the length of the overlap for CNTs and CNT-CNT overlaps longer than several tens of nm. Based on the predictions of the MD simulations, a mesoscopic-level model is developed and applied for theoretical analysis and numerical modeling of heat transfer in bundles consisting of CNTs with infinitely large and finite intrinsic thermal conductivities. The general scaling laws predicting the quadratic dependence of the bundle conductivity on the length of individual CNTs in the case when the thermal transport is controlled by the inter-tube conductance and the independence of the CNT length in another limiting case when the intrinsic conductivity of CNTs plays the dominant role are derived. An application of the scaling laws to bundles of single-walled (10,10) CNTs reveals that the transition from inter-tube-conductance-dominated to intrinsic-conductivity-dominated thermal transport in CNT bundles occurs in a practically important range of CNT length from ~20 nm to ~4 μm. en_US
dc.format.mimetype application/pdf en_US
dc.subject self assembly en_US
dc.subject nanotubes en_US
dc.subject thermal transport en_US
dc.subject atomistic simulations en_US
dc.subject thermal conductivity en_US
dc.subject intermolecular forces en_US
dc.subject molecular dynamics en_US
dc.subject transport properties en_US
dc.subject numerial methods en_US
dc.subject thermodynamic states and processes en_US
dc.title Atomistic Simulations, Mesoscopic Modeling, and Theoretical Analysis of Thermal Conductivity of Bundles Composed of Carbon Nanotubes en_US
dc.type text en_US


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