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Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes

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  • Köhler, Mateus Henrique
  • Bordin, José Rafael
  • da Silva, Leandro B.
  • Barbosa, Marcia C.

Abstract

We have used Molecular Dynamics simulations to investigate the structure and dynamics of TIP4P/2005 water confined inside nanotubes. The nanotubes have distinct sizes and were built with hydrophilic or hydrophobic sites, and we compare the water behavior inside each nanotube. Our results shows that the structure and dynamics are strongly influenced by polarity inside narrow nanotubes, where water layers were observed, and the influence is negligible for wider nanotubes, where the water has a bulk-like density profile. As well, we show that water at low density can have a smaller diffusion inside nanotubes than water at higher densities. This result is a consequence of water diffusion anomaly.

Suggested Citation

  • Köhler, Mateus Henrique & Bordin, José Rafael & da Silva, Leandro B. & Barbosa, Marcia C., 2018. "Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 490(C), pages 331-337.
    • Handle: RePEc:eee:phsmap:v:490:y:2018:i:c:p:331-337
    DOI: 10.1016/j.physa.2017.08.030
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    References listed on IDEAS

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    1. G. Hummer & J. C. Rasaiah & J. P. Noworyta, 2001. "Water conduction through the hydrophobic channel of a carbon nanotube," Nature, Nature, vol. 414(6860), pages 188-190, November.
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    7. Köhler, Mateus Henrique & Barbosa, Rafael C. & da Silva, Leandro B. & Barbosa, Marcia C., 2017. "Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 468(C), pages 733-739.
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    Cited by:

    1. Liu, Hu & Lv, Zheng, 2018. "Vibration and instability analysis of flow-conveying carbon nanotubes in the presence of material uncertainties," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 511(C), pages 85-103.

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