Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes

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

Physica A: Statistical Mechanics and its Applications, 2018, vol. 490, issue C, 331-337

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.

Keywords: Confined water; Water diffusion; Hydrophobicity; Hydrophilicity (search for similar items in EconPapers)
Date: 2018
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Citations: View citations in EconPapers (1)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:490:y:2018:i:c:p:331-337

DOI: 10.1016/j.physa.2017.08.030

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