Screening of water dipoles inside finite-length armchair carbon nanotubes

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

Screening of water dipoles inside finite-length armchair carbon nanotubes

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

Engineering Science and Mechanics

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
Pages	133-134
Number of pages	2
State	Published - Dec 1 2004
Event	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 Duration: Oct 24 2004 → Oct 27 2004

Other

Other	2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts
Country	United States
City	West Lafayette, IN
Period	10/24/04 → 10/27/04

All Science Journal Classification (ASJC) codes

Engineering(all)

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title = "Screening of water dipoles inside finite-length armchair carbon nanotubes",

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.",

author = "Yan Li and Deyu Lu and Vyacheslav Rotkin and Klaus Schulten and Umberto Ravaioli",

year = "2004",

month = dec,

day = "1",

language = "English (US)",

isbn = "0780386493",

pages = "133--134",

booktitle = "2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts",

note = "2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts ; Conference date: 24-10-2004 Through 27-10-2004",

}

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.

TY - GEN

T1 - Screening of water dipoles inside finite-length armchair carbon nanotubes

AU - Li, Yan

AU - Lu, Deyu

AU - Rotkin, Vyacheslav

AU - Schulten, Klaus

AU - Ravaioli, Umberto

PY - 2004/12/1

Y1 - 2004/12/1

N2 - 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.

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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M3 - Conference contribution

AN - SCOPUS:21844457168

SN - 0780386493

SP - 133

EP - 134

BT - 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts

T2 - 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts

Y2 - 24 October 2004 through 27 October 2004

ER -

Screening of water dipoles inside finite-length armchair carbon nanotubes

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All Science Journal Classification (ASJC) codes

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