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Computational Studies of Thermal Transport Properties of Carbon Nanotube Materials

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Carbon Nanotubes for Interconnects

Abstract

Computer modeling is playing an increasingly important role in investigations of the thermal transfer properties of carbon nanotube (CNT) materials. The complex and inherently multiscale nature of the structural organization of the CNT network materials necessitates combination of atomistic and mesoscopic simulation techniques which provide complementary information on different aspects of the heat transfer in CNT materials and facilitate the development of theoretical models describing the general structure—thermal transport relationships. In this chapter, we provide a brief overview of the results of atomistic simulation studies of the intrinsic thermal conductivity of individual CNTs and inter-tube contact conductance, discuss the emerging mesoscopic computational approaches to the calculation of the effective thermal conductivity of CNT materials, and highlight the importance of combining the results obtained with different computational methods and dealing with processes occurring at different time and length scales. A number of research questions that have been subjects of contradictory claims and controversial discussion in literature are critically reviewed and promising future research directions are suggested.

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Notes

  1. 1.

    The values of interface conductance given in [75] in units of Wm−1 K−1 (Figs. 6 and 7 of [75]) are about an order of magnitude larger than the actual values found in the simulations, as established through private communication with Dr. Vikas Varshney.

    Fig. 5.6
    figure 6

    Thermal conductance of CNT–CNT cross-junctions predicted in MD simulations by Evans et~al. [77] (a) and Hu and McGaughey [80] (b). The computational setups of Fig. 5.4d,f with periodic boundary conditions applied in the direction parallel to the axes of nanotubes is used by Evans et~al., while the ends of the nanotubes are kept rigid during the simulations by Hu and McGaughey. The contact area is defined through the inter-tube interaction energy in (a) and calculated as D 2/sinθ, where D is the nanotube diameter in (b)

    Full size image
    Fig. 5.7
    figure 7

    The values of inter-tube thermal conductance obtained in MD simulations (red circles) and predicted by the general empirical equation (black crosses) for various CNT–CNT contact configurations [81]

    Full size image

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Acknowledgments

The authors acknowledge financial support provided by the National Aeronautics and Space Administration (NASA) through an Early Stage Innovations grant from NASA’s Space Technology Research Grants Program (NNX16AD99G) and by the Air Force Office of Scientific Research (AFOSR) through the AFOSR’s Thermal Sciences program (FA9550-10-10545). Computational support is provided by the National Science Foundation (NSF) through the Extreme Science and Engineering Discovery Environment (Projects TG-DMR110090 and TG-DMR130010).

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Virginia, 395 McCormick Road, Charlottesville, VA, 22904-4745, USA

    Leonid V. Zhigilei & Bernard K. Wittmaack

  2. Department of Mechanical and Aerospace Engineering, University of Virginia, 122 Engineers Way, Charlottesville, VA, 22904-4746, USA

    Richard N. Salaway

  3. Department of Mechanical Engineering, University of Alabama, 7th Avenue, Tuscaloosa, AL, 35407, USA

    Alexey N. Volkov

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  1. Leonid V. Zhigilei
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  2. Richard N. Salaway
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  3. Bernard K. Wittmaack
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  4. Alexey N. Volkov
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Correspondence to Leonid V. Zhigilei .

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Editors and Affiliations

  1. CNRS-LIRMM/University of Montpellier, Montpellier, France

    Aida Todri-Sanial

  2. CEA LITEN, Grenoble, France

    Jean Dijon

  3. University of Cassino and Southern Lazio, Cassino, Italy

    Antonio Maffucci

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Zhigilei, L.V., Salaway, R.N., Wittmaack, B.K., Volkov, A.N. (2017). Computational Studies of Thermal Transport Properties of Carbon Nanotube Materials. In: Todri-Sanial, A., Dijon, J., Maffucci, A. (eds) Carbon Nanotubes for Interconnects. Springer, Cham. https://doi.org/10.1007/978-3-319-29746-0_5

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