Water molecules in a carbon nanotube under an applied electric field at various temperatures and pressures

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Abstract

Water confined in carbon nanotubes (CNTs) under the influence of an electric field exhibits behavior different to that of bulk water. Such behavior is fascinating from a nanoscience point of view and has potential application in nanotechnology. Using molecular dynamics simulations, we investigate the structure of water molecules in an (8, 8) CNT, under an electric field at various temperatures and pressures. In the absence of an electric field, water in the CNT has an ordered (solid-like) structure at temperatures of 200 K and 250 K. The solid-like structure of water at these low temperatures exhibits ferroelectric properties. At 300 K, the structure of water is solid-like or disordered (liquid-like), i.e., an unstable structure. This indicates that a melting point occurs at around these conditions. Increasing the pressure to 10 MPa does not change the structure at 300 K. At 350 K, water is completely melted and has only a disordered structure. Under an applied electric field of 1 V/nm, water forms a solid-like structure at all simulation temperatures up to 350 K. This suggests that the electric field induces a phase transition from liquid to ice-nanotube, at temperatures as high as 350 K. The structure of the ice-nanotube under an applied electric field differs from that formed in the absence of an electric field at low temperature. The electrostatic interaction within the ice-nanotube under an electric field is stronger than that in the absence of an electric field.

Original languageEnglish
Article number473
JournalWater (Switzerland)
Volume9
Issue number7
DOIs
Publication statusPublished - 2017 Jun 28

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carbon nanotubes
Carbon Nanotubes
electric field
Electric fields
Pressure
water
Molecules
Temperature
Water
nanotubes
Nanotubes
temperature
Ice
nanotechnology
ice
Nanotechnology
Nanoscience
carbon nanotube
Phase Transition
simulation

Keywords

  • Carbon nanotube
  • Electric field
  • Molecular dynamics simulation
  • Water molecule structure

ASJC Scopus subject areas

  • Geography, Planning and Development
  • Biochemistry
  • Aquatic Science
  • Water Science and Technology

Cite this

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abstract = "Water confined in carbon nanotubes (CNTs) under the influence of an electric field exhibits behavior different to that of bulk water. Such behavior is fascinating from a nanoscience point of view and has potential application in nanotechnology. Using molecular dynamics simulations, we investigate the structure of water molecules in an (8, 8) CNT, under an electric field at various temperatures and pressures. In the absence of an electric field, water in the CNT has an ordered (solid-like) structure at temperatures of 200 K and 250 K. The solid-like structure of water at these low temperatures exhibits ferroelectric properties. At 300 K, the structure of water is solid-like or disordered (liquid-like), i.e., an unstable structure. This indicates that a melting point occurs at around these conditions. Increasing the pressure to 10 MPa does not change the structure at 300 K. At 350 K, water is completely melted and has only a disordered structure. Under an applied electric field of 1 V/nm, water forms a solid-like structure at all simulation temperatures up to 350 K. This suggests that the electric field induces a phase transition from liquid to ice-nanotube, at temperatures as high as 350 K. The structure of the ice-nanotube under an applied electric field differs from that formed in the absence of an electric field at low temperature. The electrostatic interaction within the ice-nanotube under an electric field is stronger than that in the absence of an electric field.",
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N2 - Water confined in carbon nanotubes (CNTs) under the influence of an electric field exhibits behavior different to that of bulk water. Such behavior is fascinating from a nanoscience point of view and has potential application in nanotechnology. Using molecular dynamics simulations, we investigate the structure of water molecules in an (8, 8) CNT, under an electric field at various temperatures and pressures. In the absence of an electric field, water in the CNT has an ordered (solid-like) structure at temperatures of 200 K and 250 K. The solid-like structure of water at these low temperatures exhibits ferroelectric properties. At 300 K, the structure of water is solid-like or disordered (liquid-like), i.e., an unstable structure. This indicates that a melting point occurs at around these conditions. Increasing the pressure to 10 MPa does not change the structure at 300 K. At 350 K, water is completely melted and has only a disordered structure. Under an applied electric field of 1 V/nm, water forms a solid-like structure at all simulation temperatures up to 350 K. This suggests that the electric field induces a phase transition from liquid to ice-nanotube, at temperatures as high as 350 K. The structure of the ice-nanotube under an applied electric field differs from that formed in the absence of an electric field at low temperature. The electrostatic interaction within the ice-nanotube under an electric field is stronger than that in the absence of an electric field.

AB - Water confined in carbon nanotubes (CNTs) under the influence of an electric field exhibits behavior different to that of bulk water. Such behavior is fascinating from a nanoscience point of view and has potential application in nanotechnology. Using molecular dynamics simulations, we investigate the structure of water molecules in an (8, 8) CNT, under an electric field at various temperatures and pressures. In the absence of an electric field, water in the CNT has an ordered (solid-like) structure at temperatures of 200 K and 250 K. The solid-like structure of water at these low temperatures exhibits ferroelectric properties. At 300 K, the structure of water is solid-like or disordered (liquid-like), i.e., an unstable structure. This indicates that a melting point occurs at around these conditions. Increasing the pressure to 10 MPa does not change the structure at 300 K. At 350 K, water is completely melted and has only a disordered structure. Under an applied electric field of 1 V/nm, water forms a solid-like structure at all simulation temperatures up to 350 K. This suggests that the electric field induces a phase transition from liquid to ice-nanotube, at temperatures as high as 350 K. The structure of the ice-nanotube under an applied electric field differs from that formed in the absence of an electric field at low temperature. The electrostatic interaction within the ice-nanotube under an electric field is stronger than that in the absence of an electric field.

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