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Thermal Transport for Nanostructured Materials

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

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Abstract

We present equilibrium and non-equilibrium molecular dynamics approaches to determine thermal transport properties in particular Helfand formulation and its modifications due to finite size encountered in nanoscale systems. Applications on carbon nanotubes, graphene and graphene nanoribbons, the influence of topological defects, and isotopic effect are discussed.

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Acknowledgements

Dedication: This work is a representation of how Professor Goddard influences on people over such a long research and education career. I (TC) have had the blessing to work with him at Materials and Process Simulation Center of Caltech over a 15 year period and continued getting inspired by him though from afar but always close. His wisdom, vision, and contribution to science and engineering is transferred through people he has mentored, we (TC, JBH, AK, and CS) wish him many many more years of being him.

The work is mainly conducted at Texas A&M University, with ample support from TAMU High Performance Computing Center. Parts of the research are supported by grants from DARPA—PROM project, NSF (IMI), DoE (LLNS).

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Texas A&M University, College Station, TX, 77843-3003, USA

    Tahir Çağın

  2. AMA Inc., Thermal Protection Materials Branch, NASA Ames Research Center, Moffett Field, CA, 94035, USA

    Justin B. Haskins

  3. Northwestern University, 2122 Sheridan Road, Evanston, IL, 60208, USA

    Alper Kınacı

  4. Mechanical Engineering, Anadolu University, Eskisehir, Turkey

    Cem Sevik

Authors
  1. Tahir Çağın
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  2. Justin B. Haskins
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  3. Alper Kınacı
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  4. Cem Sevik
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Correspondence to Tahir Çağın .

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Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Çağın, T., Haskins, J.B., Kınacı, A., Sevik, C. (2021). Thermal Transport for Nanostructured Materials. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_20

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