Influence of water model and nanotube rigidity on the density of water in carbon nanotubes

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Influence of water model and nanotube rigidity on the density of water in carbon nanotubes. / Alexiadis, Alessio; Kassinos, Stavros.

In: Chemical Engineering Science, Vol. 63, No. 10, 05.2008, p. 2793-2797.

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@article{451e7c5198474a5aa9be5f60c40db1e3,
title = "Influence of water model and nanotube rigidity on the density of water in carbon nanotubes",
abstract = "The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate density and nanotube diameter, is tested against these new data. It is demonstrated that this equation provides a reasonable approximation for all the configurations investigated. It is also confirmed that the use of flexible nanotube models does not bring any significant improvement and the average carbon dislocation is small compared to the size of the water molecules. Comparison between SPC/E and TIP3P models, furthermore, shows that the first model leads to polygonal water structures, which are not evident in the other case.",
keywords = "Carbon nanotubes, Confined water, Molecular dynamics",
author = "Alessio Alexiadis and Stavros Kassinos",
year = "2008",
month = may,
doi = "10.1016/j.ces.2008.03.004",
language = "English",
volume = "63",
pages = "2793--2797",
journal = "Chemical Engineering Science",
issn = "0009-2509",
publisher = "Elsevier",
number = "10",

}

RIS

TY - JOUR

T1 - Influence of water model and nanotube rigidity on the density of water in carbon nanotubes

AU - Alexiadis, Alessio

AU - Kassinos, Stavros

PY - 2008/5

Y1 - 2008/5

N2 - The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate density and nanotube diameter, is tested against these new data. It is demonstrated that this equation provides a reasonable approximation for all the configurations investigated. It is also confirmed that the use of flexible nanotube models does not bring any significant improvement and the average carbon dislocation is small compared to the size of the water molecules. Comparison between SPC/E and TIP3P models, furthermore, shows that the first model leads to polygonal water structures, which are not evident in the other case.

AB - The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate density and nanotube diameter, is tested against these new data. It is demonstrated that this equation provides a reasonable approximation for all the configurations investigated. It is also confirmed that the use of flexible nanotube models does not bring any significant improvement and the average carbon dislocation is small compared to the size of the water molecules. Comparison between SPC/E and TIP3P models, furthermore, shows that the first model leads to polygonal water structures, which are not evident in the other case.

KW - Carbon nanotubes

KW - Confined water

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=42749092965&partnerID=8YFLogxK

U2 - 10.1016/j.ces.2008.03.004

DO - 10.1016/j.ces.2008.03.004

M3 - Article

AN - SCOPUS:42749092965

VL - 63

SP - 2793

EP - 2797

JO - Chemical Engineering Science

JF - Chemical Engineering Science

SN - 0009-2509

IS - 10

ER -