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Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane

Siyi Liu, Liya Wang, Jun Xia, Ruijie Wang, Chun Tang Orcid Logo, Chengyuan Wang Orcid Logo

Membranes, Volume: 13, Issue: 5, Start page: 525

Swansea University Author: Chengyuan Wang Orcid Logo

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DOI (Published version): 10.3390/membranes13050525

Abstract

Exploring new reverse osmosis (RO) membranes that break the permeability-selectivitytrade-off rule is the ultimate goal in seawater desalination. Both nanoporous monolayer graphene(NPG) and carbon nanotube (CNT) channels have been proposed to be promising candidates forthis purpose. From the perspec...

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Published in: Membranes
ISSN: 2077-0375
Published: MDPI AG 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa65153
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From the perspective of membrane thickness, both NPG and CNT can be classifiedinto the same category, as NPG is equivalent to the thinnest CNT. While NPG has the advantage ofa high water flux rate and CNT is excellent at salt rejection performance, a transition is expectedin practical devices when the channel thickness increases from NPG to infinite-sized CNTs. Byemploying molecular dynamics (MD) simulations, we find that as the thickness of CNT increases,the water flux diminishes but the ion rejection rate increases. These transitions lead to optimaldesalination performance around the cross-over size. Further molecular analysis reveals that thisthickness effect originates from the formation of two hydration shells and their competition withthe ordered water chain structure. With the increase in CNT thickness, the competition-dominatedion path through CNT is further narrowed. Once above this cross-over size, the highly confinedion path remains unchanged. Thus, the number of reduced water molecules also tends to stabilize,which explains the saturation of the salt rejection rate with the increasing CNT thickness. Our resultsoffer insights into the molecular mechanisms of the thickness-dependent desalination performancein a one-dimensional nanochannel, which can provide useful guidance for the future design andoptimization of new desalination membranes</abstract><type>Journal Article</type><journal>Membranes</journal><volume>13</volume><journalNumber>5</journalNumber><paginationStart>525</paginationStart><paginationEnd/><publisher>MDPI AG</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint/><issnElectronic>2077-0375</issnElectronic><keywords>thickness effect; carbon nanotube; nanoporous monolayer graphene; ion dehydration; desalination performance</keywords><publishedDay>18</publishedDay><publishedMonth>5</publishedMonth><publishedYear>2023</publishedYear><publishedDate>2023-05-18</publishedDate><doi>10.3390/membranes13050525</doi><url/><notes/><college>COLLEGE NANME</college><department>Mechanical Engineering</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>MECH</DepartmentCode><institution>Swansea University</institution><apcterm>Another institution paid the OA fee</apcterm><funders>This work is supported by the National Natural Science Foundation of China (Grant No. 12102151, 12072134, and 12102422) and the Postdoctoral Science Foundation of Jiangsu Province (Grant No. 2021K113B).</funders><projectreference/><lastEdited>2024-03-07T11:45:30.5231191</lastEdited><Created>2023-11-29T10:11:59.9388820</Created><path><level id="1">Faculty of Science and Engineering</level><level id="2">School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering</level></path><authors><author><firstname>Siyi</firstname><surname>Liu</surname><order>1</order></author><author><firstname>Liya</firstname><surname>Wang</surname><order>2</order></author><author><firstname>Jun</firstname><surname>Xia</surname><order>3</order></author><author><firstname>Ruijie</firstname><surname>Wang</surname><order>4</order></author><author><firstname>Chun</firstname><surname>Tang</surname><orcid>0000-0002-7767-2126</orcid><order>5</order></author><author><firstname>Chengyuan</firstname><surname>Wang</surname><orcid>0000-0002-1001-2537</orcid><order>6</order></author></authors><documents><document><filename>65153__29659__c674280649b5470488125408d099e87d.pdf</filename><originalFilename>65153_VoR.pdf</originalFilename><uploaded>2024-03-07T11:43:19.5051093</uploaded><type>Output</type><contentLength>4419804</contentLength><contentType>application/pdf</contentType><version>Version of Record</version><cronfaStatus>true</cronfaStatus><documentNotes>© 2023 by the authors. 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spelling v2 65153 2023-11-29 Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane fdea93ab99f51d0b3921d3601876c1e5 0000-0002-1001-2537 Chengyuan Wang Chengyuan Wang true false 2023-11-29 MECH Exploring new reverse osmosis (RO) membranes that break the permeability-selectivitytrade-off rule is the ultimate goal in seawater desalination. Both nanoporous monolayer graphene(NPG) and carbon nanotube (CNT) channels have been proposed to be promising candidates forthis purpose. From the perspective of membrane thickness, both NPG and CNT can be classifiedinto the same category, as NPG is equivalent to the thinnest CNT. While NPG has the advantage ofa high water flux rate and CNT is excellent at salt rejection performance, a transition is expectedin practical devices when the channel thickness increases from NPG to infinite-sized CNTs. Byemploying molecular dynamics (MD) simulations, we find that as the thickness of CNT increases,the water flux diminishes but the ion rejection rate increases. These transitions lead to optimaldesalination performance around the cross-over size. Further molecular analysis reveals that thisthickness effect originates from the formation of two hydration shells and their competition withthe ordered water chain structure. With the increase in CNT thickness, the competition-dominatedion path through CNT is further narrowed. Once above this cross-over size, the highly confinedion path remains unchanged. Thus, the number of reduced water molecules also tends to stabilize,which explains the saturation of the salt rejection rate with the increasing CNT thickness. Our resultsoffer insights into the molecular mechanisms of the thickness-dependent desalination performancein a one-dimensional nanochannel, which can provide useful guidance for the future design andoptimization of new desalination membranes Journal Article Membranes 13 5 525 MDPI AG 2077-0375 thickness effect; carbon nanotube; nanoporous monolayer graphene; ion dehydration; desalination performance 18 5 2023 2023-05-18 10.3390/membranes13050525 COLLEGE NANME Mechanical Engineering COLLEGE CODE MECH Swansea University Another institution paid the OA fee This work is supported by the National Natural Science Foundation of China (Grant No. 12102151, 12072134, and 12102422) and the Postdoctoral Science Foundation of Jiangsu Province (Grant No. 2021K113B). 2024-03-07T11:45:30.5231191 2023-11-29T10:11:59.9388820 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Siyi Liu 1 Liya Wang 2 Jun Xia 3 Ruijie Wang 4 Chun Tang 0000-0002-7767-2126 5 Chengyuan Wang 0000-0002-1001-2537 6 65153__29659__c674280649b5470488125408d099e87d.pdf 65153_VoR.pdf 2024-03-07T11:43:19.5051093 Output 4419804 application/pdf Version of Record true © 2023 by the authors. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license true eng https://creativecommons.org/licenses/by/4.0/
title Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
spellingShingle Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
Chengyuan Wang
title_short Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
title_full Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
title_fullStr Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
title_full_unstemmed Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
title_sort Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane
author_id_str_mv fdea93ab99f51d0b3921d3601876c1e5
author_id_fullname_str_mv fdea93ab99f51d0b3921d3601876c1e5_***_Chengyuan Wang
author Chengyuan Wang
author2 Siyi Liu
Liya Wang
Jun Xia
Ruijie Wang
Chun Tang
Chengyuan Wang
format Journal article
container_title Membranes
container_volume 13
container_issue 5
container_start_page 525
publishDate 2023
institution Swansea University
issn 2077-0375
doi_str_mv 10.3390/membranes13050525
publisher MDPI AG
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
active_str 0
description Exploring new reverse osmosis (RO) membranes that break the permeability-selectivitytrade-off rule is the ultimate goal in seawater desalination. Both nanoporous monolayer graphene(NPG) and carbon nanotube (CNT) channels have been proposed to be promising candidates forthis purpose. From the perspective of membrane thickness, both NPG and CNT can be classifiedinto the same category, as NPG is equivalent to the thinnest CNT. While NPG has the advantage ofa high water flux rate and CNT is excellent at salt rejection performance, a transition is expectedin practical devices when the channel thickness increases from NPG to infinite-sized CNTs. Byemploying molecular dynamics (MD) simulations, we find that as the thickness of CNT increases,the water flux diminishes but the ion rejection rate increases. These transitions lead to optimaldesalination performance around the cross-over size. Further molecular analysis reveals that thisthickness effect originates from the formation of two hydration shells and their competition withthe ordered water chain structure. With the increase in CNT thickness, the competition-dominatedion path through CNT is further narrowed. Once above this cross-over size, the highly confinedion path remains unchanged. Thus, the number of reduced water molecules also tends to stabilize,which explains the saturation of the salt rejection rate with the increasing CNT thickness. Our resultsoffer insights into the molecular mechanisms of the thickness-dependent desalination performancein a one-dimensional nanochannel, which can provide useful guidance for the future design andoptimization of new desalination membranes
published_date 2023-05-18T11:45:27Z
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