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On phonons and water flow enhancement in carbon nanotubes

Nature Nanotechnology volume 12, pages 1106–1108 (2017)Cite this article

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The intriguing physics of water transport through carbon nanotubes (CNTs) has motivated numerous studies, reporting flow rates higher than those estimated by continuum models1. The quantification of water transport in CNTs remains unresolved, however, with flow rates reported by different experiments and simulations having discrepancies of over three orders of magnitude. Reports of ultrafast2,3,4,5 and more modest rates6,7,8,9 conflict with each other. Molecular dynamics (MD) simulations have been used to resolve this puzzle by helping to decipher how the CNT walls interact with water molecules

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Figure 1: Water transport through vibrating CNTs in a periodic domain.

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Acknowledgements

We thank M. Ma for providing us with the LAMMPS molecular dynamics templates used in his study, and P. Hadjidoukas, S. Litvinov and J. Zavadlav for discussions. This work is supported by the European Research Council Advanced Investigator Award (grant no. 341117 FMCoBe). E.R.C.C. acknowledges additional support from the Fundacion Cristina e Ismael Cobian through Beca de Retorno. A.P. and M.P. acknowledge financial support through grant P1-0002 from the Slovenian Research Agency. We acknowledge the Swiss National Supercomputing Centre (CSCS) for supercomputer time through project ch7.

Author information

Author notes

  1. Eduardo R. Cruz-Chú

    Present address: Laboratorios de Investigación y Desarrollo, Facultad de Ciencias y Filosofía, Universidad Peruana Cayetano Heredia, Lima, Peru

  2. Eduardo R. Cruz-Chú and Ermioni Papadopoulou: These authors contributed equally to this work

Authors and Affiliations

  1. Computational Science and Engineering Laboratory, ETH Zurich, Zurich, CH-8092, Switzerland

    Eduardo R. Cruz-Chú, Ermioni Papadopoulou, Jens H. Walther, Gengyun Li & Petros Koumoutsakos

  2. Department of Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, Ljubljana, SI-1001, Slovenia

    Aleksandar Popadić & Matej Praprotnik

  3. Department of Mechanical Engineering, Technical University of Denmark, Kongens Lyngby, Denmark

    Jens H. Walther

  4. Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, Ljubljana, SI-1000, Slovenia

    Matej Praprotnik

  5. Radcliffe Institute of Advanced Study, Harvard University, Cambridge, 02138, Massachusetts, USA

    Petros Koumoutsakos

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Contributions

E.R.C.C., E.P., J.H.W. and P.K. designed the MD studies. E.P., E.R.C.C. and G.L. performed MD simulations. E.P., E.R.C.C., J.H.W. and P.K. performed the analysis of the MD results. A.P. and M.P. introduced the fluctuating hydrodynamics framework and A.P. performed continuum fluid dynamics simulations. P.K. coordinated the project and the analysis of the results. All authors contributed to writing and editing of the manuscript.

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Correspondence to Petros Koumoutsakos.

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Cruz-Chú, E., Papadopoulou, E., Walther, J. et al. On phonons and water flow enhancement in carbon nanotubes. Nature Nanotech 12, 1106–1108 (2017). https://doi.org/10.1038/nnano.2017.234

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