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Computer simulation of ionic transport in silver iodide within carbon nanotubes. / Gotlib, I. Yu; Ivanov-Schitz, A. K.; Murin, I. V.; Petrov, A. V.; Zakalyukin, R. M.

In: Solid State Ionics, Vol. 188, No. 1, 22.04.2011, p. 6-14.

Research output: Contribution to journal › Article › peer-review

Harvard

Gotlib, IY, Ivanov-Schitz, AK, Murin, IV, Petrov, AV & Zakalyukin, RM 2011, 'Computer simulation of ionic transport in silver iodide within carbon nanotubes', Solid State Ionics, vol. 188, no. 1, pp. 6-14. https://doi.org/10.1016/j.ssi.2010.11.020

APA

Gotlib, I. Y., Ivanov-Schitz, A. K., Murin, I. V., Petrov, A. V., & Zakalyukin, R. M. (2011). Computer simulation of ionic transport in silver iodide within carbon nanotubes. Solid State Ionics, 188(1), 6-14. https://doi.org/10.1016/j.ssi.2010.11.020

Vancouver

Gotlib IY, Ivanov-Schitz AK, Murin IV, Petrov AV, Zakalyukin RM. Computer simulation of ionic transport in silver iodide within carbon nanotubes. Solid State Ionics. 2011 Apr 22;188(1):6-14. https://doi.org/10.1016/j.ssi.2010.11.020

Author

Gotlib, I. Yu ; Ivanov-Schitz, A. K. ; Murin, I. V. ; Petrov, A. V. ; Zakalyukin, R. M. / Computer simulation of ionic transport in silver iodide within carbon nanotubes. In: Solid State Ionics. 2011 ; Vol. 188, No. 1. pp. 6-14.

BibTeX

@article{217a3aca6b3a4647b4b8c16f74f06939,
title = "Computer simulation of ionic transport in silver iodide within carbon nanotubes",
abstract = "Filling of carbon single-wall nanotubes (SWNTs), of diameter d = 11.5-15 {\AA}, by silver iodide from the melt is modeled by molecular dynamics. Formation of AgI inorganic nanotube (INT) structures in the SWNTs on cooling, and ion diffusion in AgI within the tubes (AgI@SWNT) at 500-1200 K are studied. Dependence of AgI@SWNT structure on carbon SWNT geometry is examined. For d ≤ 14.2 {\AA}, a single-wall AgI INT is formed within the carbon tube, with structure (geometry) depending on d; in wider tubes, there are extra silver and iodine ions in the central region. The calculated diffusion coefficients of silver and iodine ions and their diffusion activation energies depend on the nanotube geometry. Ion mobilities within carbon SWNTs are significantly lower, and diffusion activation energies, higher than in the bulk phase of AgI, especially in narrow tubes. In the (11,11) carbon SWNT, the widest among those simulated, the activation energy for silver ion diffusion becomes close to the {"}bulk{"} value, while for iodine ions, larger in size, the difference remains.",
keywords = "Carbon nanotubes, Inorganic nanotubes, Ionic transport, Silver iodide",
author = "Gotlib, {I. Yu} and Ivanov-Schitz, {A. K.} and Murin, {I. V.} and Petrov, {A. V.} and Zakalyukin, {R. M.}",
note = "Funding Information: The work has been supported by the Russian Foundation for Basic Research (project No 08.03.01039).",
year = "2011",
month = apr,
day = "22",
doi = "10.1016/j.ssi.2010.11.020",
language = "English",
volume = "188",
pages = "6--14",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - Computer simulation of ionic transport in silver iodide within carbon nanotubes

AU - Gotlib, I. Yu

AU - Ivanov-Schitz, A. K.

AU - Murin, I. V.

AU - Petrov, A. V.

AU - Zakalyukin, R. M.

N1 - Funding Information: The work has been supported by the Russian Foundation for Basic Research (project No 08.03.01039).

PY - 2011/4/22

Y1 - 2011/4/22

N2 - Filling of carbon single-wall nanotubes (SWNTs), of diameter d = 11.5-15 Å, by silver iodide from the melt is modeled by molecular dynamics. Formation of AgI inorganic nanotube (INT) structures in the SWNTs on cooling, and ion diffusion in AgI within the tubes (AgI@SWNT) at 500-1200 K are studied. Dependence of AgI@SWNT structure on carbon SWNT geometry is examined. For d ≤ 14.2 Å, a single-wall AgI INT is formed within the carbon tube, with structure (geometry) depending on d; in wider tubes, there are extra silver and iodine ions in the central region. The calculated diffusion coefficients of silver and iodine ions and their diffusion activation energies depend on the nanotube geometry. Ion mobilities within carbon SWNTs are significantly lower, and diffusion activation energies, higher than in the bulk phase of AgI, especially in narrow tubes. In the (11,11) carbon SWNT, the widest among those simulated, the activation energy for silver ion diffusion becomes close to the "bulk" value, while for iodine ions, larger in size, the difference remains.

AB - Filling of carbon single-wall nanotubes (SWNTs), of diameter d = 11.5-15 Å, by silver iodide from the melt is modeled by molecular dynamics. Formation of AgI inorganic nanotube (INT) structures in the SWNTs on cooling, and ion diffusion in AgI within the tubes (AgI@SWNT) at 500-1200 K are studied. Dependence of AgI@SWNT structure on carbon SWNT geometry is examined. For d ≤ 14.2 Å, a single-wall AgI INT is formed within the carbon tube, with structure (geometry) depending on d; in wider tubes, there are extra silver and iodine ions in the central region. The calculated diffusion coefficients of silver and iodine ions and their diffusion activation energies depend on the nanotube geometry. Ion mobilities within carbon SWNTs are significantly lower, and diffusion activation energies, higher than in the bulk phase of AgI, especially in narrow tubes. In the (11,11) carbon SWNT, the widest among those simulated, the activation energy for silver ion diffusion becomes close to the "bulk" value, while for iodine ions, larger in size, the difference remains.

KW - Carbon nanotubes

KW - Inorganic nanotubes

KW - Ionic transport

KW - Silver iodide

UR - http://www.scopus.com/inward/record.url?scp=79954986562&partnerID=8YFLogxK

U2 - 10.1016/j.ssi.2010.11.020

DO - 10.1016/j.ssi.2010.11.020

M3 - Article

VL - 188

SP - 6

EP - 14

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

IS - 1

ER -

ID: 5210471