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Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient

Controlling water molecular motion at the nanoscale is critical for many important applications, such as water splitting to produce hydrogen and oxygen, biological and chemical cell reactions, nanofluidics, drug delivery, water treatment, etc. In this paper, we propose a new nanoscale device based o...

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Detalles Bibliográficos
Autores principales: Chen, Shuai, Cheng, Yuan, Zhang, Gang, Zhang, Yong-Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9473219/
https://www.ncbi.nlm.nih.gov/pubmed/36133202
http://dx.doi.org/10.1039/c8na00322j
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author Chen, Shuai
Cheng, Yuan
Zhang, Gang
Zhang, Yong-Wei
author_facet Chen, Shuai
Cheng, Yuan
Zhang, Gang
Zhang, Yong-Wei
author_sort Chen, Shuai
collection PubMed
description Controlling water molecular motion at the nanoscale is critical for many important applications, such as water splitting to produce hydrogen and oxygen, biological and chemical cell reactions, nanofluidics, drug delivery, water treatment, etc. In this paper, we propose a new nanoscale device based on carbon nanotubes (CNTs) with a stiffness gradient to create a spontaneous directional motion of water molecules, and perform molecular dynamics simulations to analyze its transport characteristics. We find that the (6, 6) CNT possesses an optimal water transport rate. In the thinner CNTs, the water molecules are strongly confined by the CNT wall, resulting in a higher friction force; while in the thicker CNTs, the driving force is lower, and the water molecules tend to form ring-like configurations, resulting in a slower motion. For the (6, 6) CNT, water molecules tend to favor a chain-like configuration, through which the molecules are able to move synergistically along the stiffness gradient, and the transportation efficiency increases with the stiffness gradient but decreases with temperature. Both energetic and kinetic analyses are performed to elucidate this fascinating directional motion. Our work demonstrates a new strategy for controlling water molecular motion at the nanoscale without resorting to any active driving source, such as electric field, temperature or pressure difference.
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spelling pubmed-94732192022-09-20 Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient Chen, Shuai Cheng, Yuan Zhang, Gang Zhang, Yong-Wei Nanoscale Adv Chemistry Controlling water molecular motion at the nanoscale is critical for many important applications, such as water splitting to produce hydrogen and oxygen, biological and chemical cell reactions, nanofluidics, drug delivery, water treatment, etc. In this paper, we propose a new nanoscale device based on carbon nanotubes (CNTs) with a stiffness gradient to create a spontaneous directional motion of water molecules, and perform molecular dynamics simulations to analyze its transport characteristics. We find that the (6, 6) CNT possesses an optimal water transport rate. In the thinner CNTs, the water molecules are strongly confined by the CNT wall, resulting in a higher friction force; while in the thicker CNTs, the driving force is lower, and the water molecules tend to form ring-like configurations, resulting in a slower motion. For the (6, 6) CNT, water molecules tend to favor a chain-like configuration, through which the molecules are able to move synergistically along the stiffness gradient, and the transportation efficiency increases with the stiffness gradient but decreases with temperature. Both energetic and kinetic analyses are performed to elucidate this fascinating directional motion. Our work demonstrates a new strategy for controlling water molecular motion at the nanoscale without resorting to any active driving source, such as electric field, temperature or pressure difference. RSC 2018-12-21 /pmc/articles/PMC9473219/ /pubmed/36133202 http://dx.doi.org/10.1039/c8na00322j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Chen, Shuai
Cheng, Yuan
Zhang, Gang
Zhang, Yong-Wei
Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title_full Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title_fullStr Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title_full_unstemmed Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title_short Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
title_sort spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9473219/
https://www.ncbi.nlm.nih.gov/pubmed/36133202
http://dx.doi.org/10.1039/c8na00322j
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