Anomalously soft dynamics of water in carbon nanotubes

Kolesnikov, A. I.; Loong, C.‐K.; Souza, Nicolas R. de; Burnham, Christian J.; Moravsky, A. P.

doi:10.1016/j.physb.2006.05.065

Cited by 31 publications

(38 citation statements)

References 9 publications

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“…At a * = a * c = 2.0 the diffusion reaches a minimum and the system assumes a crystal-like configuration as illustrated in Figure 8. Therefore, the confinement leads the fluid to a solidlike state, even at values of temperature and pressure far from solid state phase 5,38,41,51,55 .…”

Section: Resultsmentioning

confidence: 99%

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Diffusion enhancement in core-softened fluid confined in nanotubes

Bordin

Oliveira

Diehl

et al. 2012

The Journal of Chemical Physics

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We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of N pT Molecular Dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.

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Section: Resultsmentioning

confidence: 99%

“…Molecular Dynamics (MD) simulations results by Wang et al 52 do not show any obvious ordered water structure for (9,9) or (10,10) CNTs, unlike the works of Koles et al 50,51 . This difference in findings can be caused by the influence of the water model used and corresponding Lennard-Jones parameters 52 .…”

Section: Introductionmentioning

confidence: 85%

Diffusion enhancement in core-softened fluid confined in nanotubes

Bordin

Oliveira

Diehl

et al. 2012

The Journal of Chemical Physics

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“…Another molecular-dynamics simulation using a similar empirical model 14 has been also performed and a different structure consisting of water columns is proposed. For thicker CNTs with the diameter of d ϳ 14 Å, recent neutron-diffraction measurements combined with MD simulations 15,16 infer an existence of another structure in which a chain of water molecules is wrapped by a cylindrical ice tube in CNTs.…”

Section: Introductionmentioning

confidence: 99%

Energetics of ice nanotubes and their encapsulation in carbon nanotubes from density-functional theory

2007

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We have performed total-energy electronic-structure calculations based on the density-functional theory that clarify atomic and electronic structures of ice nanotubes encapsulated in carbon nanotubes. We have found that three tubular structures of ice are stable in carbon nanotubes. The structural characteristics of these ice nanotubes is a straight stacking or helical arrangement of polygonal units consisting of water molecules. In these stable ice nanotubes, each water molecule is fourfold coordinated with neighboring water molecules through hydrogen bonds. The energy gain upon encapsulation of ice nanotubes in carbon nanotubes is found to be an order of 10 meV per water molecule, whereas the energy gain to form ice nanotubes from isolated water molecules is about a half eV per molecule. Carbon nanotubes act as a template to form the new polymorph of ice. Detailed structural analysis has revealed a role of hydrogen-bond angles in determining energetics of the ice nanotubes. We have also clarified that energy gaps of ice nanotubes are comparable with the gap of the most stable ice polymorph Ih and that the electronic structure of ice nanotubes encapsulated in carbon nanotubes is a superposition of the energy bands of the constituents.

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“…Although there is no general approach in nanohydrodynamics [2][3][4][5][6], the Stokes approximation (with variable viscosity) is available in many cases. We consider the axisymmetric case, which is natural for the nanotube flow.…”

Section: Introductionmentioning

confidence: 99%