Elucidation of high permeability water among VACNFs using molecular dynamics

Abstract The cause of the high permeability in the flow of water in CNT (carbon nanotube)-based nanoscale materials remains to be elucidated. In this study, water impregnation simulations outside the VACNFs were performed using the molecular dynamics method to investigate the factors that cause high...

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Autores principales:	Ryosuke Matsuzaki, Yusuke Chisaka, Tomohiro Tajiri
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9f9210a0f64f42cc8e1a0346d421d737
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spelling	oai:doaj.org-article:9f9210a0f64f42cc8e1a0346d421d7372021-12-02T14:12:08ZElucidation of high permeability water among VACNFs using molecular dynamics10.1038/s41598-020-79596-12045-2322https://doaj.org/article/9f9210a0f64f42cc8e1a0346d421d7372021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79596-1https://doaj.org/toc/2045-2322Abstract The cause of the high permeability in the flow of water in CNT (carbon nanotube)-based nanoscale materials remains to be elucidated. In this study, water impregnation simulations outside the VACNFs were performed using the molecular dynamics method to investigate the factors that cause high permeability by virtually changing the force field parameters. As a result, the permeability coefficient increased with increasing CNT content (V C ) in the slip flow region. For the constant V C , the smaller the intermolecular force between water and CNTs, the higher the permeability coefficient. Because the intermolecular forces between water and CNTs are smaller than those between water and water, it may have an effect on the high permeability phenomenon. Furthermore, in the present V C change, the arrangement structure of the water molecules changed from a disordered structure, such as bulk flow, to a chain structure in the impregnation direction, which is also considered a factor for the increase in the permeability. Therefore, both the intermolecular forces between water and CNTs and structural change in the arrangement of water molecules were factors in the high permeability phenomenon.Ryosuke MatsuzakiYusuke ChisakaTomohiro TajiriNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ryosuke Matsuzaki Yusuke Chisaka Tomohiro Tajiri Elucidation of high permeability water among VACNFs using molecular dynamics
description	Abstract The cause of the high permeability in the flow of water in CNT (carbon nanotube)-based nanoscale materials remains to be elucidated. In this study, water impregnation simulations outside the VACNFs were performed using the molecular dynamics method to investigate the factors that cause high permeability by virtually changing the force field parameters. As a result, the permeability coefficient increased with increasing CNT content (V C ) in the slip flow region. For the constant V C , the smaller the intermolecular force between water and CNTs, the higher the permeability coefficient. Because the intermolecular forces between water and CNTs are smaller than those between water and water, it may have an effect on the high permeability phenomenon. Furthermore, in the present V C change, the arrangement structure of the water molecules changed from a disordered structure, such as bulk flow, to a chain structure in the impregnation direction, which is also considered a factor for the increase in the permeability. Therefore, both the intermolecular forces between water and CNTs and structural change in the arrangement of water molecules were factors in the high permeability phenomenon.
format	article
author	Ryosuke Matsuzaki Yusuke Chisaka Tomohiro Tajiri
author_facet	Ryosuke Matsuzaki Yusuke Chisaka Tomohiro Tajiri
author_sort	Ryosuke Matsuzaki
title	Elucidation of high permeability water among VACNFs using molecular dynamics
title_short	Elucidation of high permeability water among VACNFs using molecular dynamics
title_full	Elucidation of high permeability water among VACNFs using molecular dynamics
title_fullStr	Elucidation of high permeability water among VACNFs using molecular dynamics
title_full_unstemmed	Elucidation of high permeability water among VACNFs using molecular dynamics
title_sort	elucidation of high permeability water among vacnfs using molecular dynamics
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9f9210a0f64f42cc8e1a0346d421d737
work_keys_str_mv	AT ryosukematsuzaki elucidationofhighpermeabilitywateramongvacnfsusingmoleculardynamics AT yusukechisaka elucidationofhighpermeabilitywateramongvacnfsusingmoleculardynamics AT tomohirotajiri elucidationofhighpermeabilitywateramongvacnfsusingmoleculardynamics
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Elucidation of high permeability water among VACNFs using molecular dynamics

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