Screening of water dipoles inside finite-length armchair carbon nanotubes

Yan Li, Deyu Lu, Vyacheslav Rotkin, Klaus Schulten, Umberto Ravaioli

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The screening ability of water dipoles inside finite-length armchair single-walled carbon nanotubes (SWNT) within a self-consistent π-orbital tight binding (TB) method, was investigated. A parallel dipole was induced when an external dipole was positioned outside the entrance of nanotube, which may favor the entering of external dipole molecules. This method was applied to study the polarization of a short SWNT segment filled with a 6-water-wire, with geometry obtained from classic molecular dynamics (MD) simulations. The results show that the induced charges on the SWNT surface effectively reduce the total water dipole of 12.23 Debye to a net dipole of 5.24 Debye.

Original languageEnglish (US)
Title of host publication2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
Pages133-134
Number of pages2
StatePublished - Dec 1 2004
Event2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts - West Lafayette, IN, United States
Duration: Oct 24 2004Oct 27 2004

Other

Other2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts
CountryUnited States
CityWest Lafayette, IN
Period10/24/0410/27/04

Fingerprint

Single-walled carbon nanotubes (SWCN)
Carbon nanotubes
Screening
Water
Nanotubes
Molecular dynamics
Wire
Polarization
Molecules
Geometry
Computer simulation

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Li, Y., Lu, D., Rotkin, V., Schulten, K., & Ravaioli, U. (2004). Screening of water dipoles inside finite-length armchair carbon nanotubes. In 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts (pp. 133-134)
Li, Yan ; Lu, Deyu ; Rotkin, Vyacheslav ; Schulten, Klaus ; Ravaioli, Umberto. / Screening of water dipoles inside finite-length armchair carbon nanotubes. 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. pp. 133-134
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Li, Y, Lu, D, Rotkin, V, Schulten, K & Ravaioli, U 2004, Screening of water dipoles inside finite-length armchair carbon nanotubes. in 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. pp. 133-134, 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts, West Lafayette, IN, United States, 10/24/04.

Screening of water dipoles inside finite-length armchair carbon nanotubes. / Li, Yan; Lu, Deyu; Rotkin, Vyacheslav; Schulten, Klaus; Ravaioli, Umberto.

2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. p. 133-134.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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AB - The screening ability of water dipoles inside finite-length armchair single-walled carbon nanotubes (SWNT) within a self-consistent π-orbital tight binding (TB) method, was investigated. A parallel dipole was induced when an external dipole was positioned outside the entrance of nanotube, which may favor the entering of external dipole molecules. This method was applied to study the polarization of a short SWNT segment filled with a 6-water-wire, with geometry obtained from classic molecular dynamics (MD) simulations. The results show that the induced charges on the SWNT surface effectively reduce the total water dipole of 12.23 Debye to a net dipole of 5.24 Debye.

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Li Y, Lu D, Rotkin V, Schulten K, Ravaioli U. Screening of water dipoles inside finite-length armchair carbon nanotubes. In 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. p. 133-134