New molecular understanding of hydrated ion trapping mechanism during thermally-driven desalination by pervaporation using GO membrane

Cha-Umpong, W; Hosseini, E; Razmjou, A; Zakertabrizi, M; Korayem, AH; Chen, V

New molecular understanding of hydrated ion trapping mechanism during thermally-driven desalination by pervaporation using GO membrane

Cha-Umpong, W Hosseini, E Razmjou, A Zakertabrizi, M Korayem, AH Chen, V

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Publisher:: ELSEVIER
Publication Type:: Journal Article
Citation:: Journal of Membrane Science, 2020, 598
Issue Date:: 2020-03-15

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Field	Value	Language
dc.contributor.author	Cha-Umpong, W
dc.contributor.author	Hosseini, E
dc.contributor.author	Razmjou, A
dc.contributor.author	Zakertabrizi, M
dc.contributor.author	Korayem, AH
dc.contributor.author	Chen, V
dc.date.accessioned	2021-03-18T19:40:54Z
dc.date.available	2021-03-18T19:40:54Z
dc.date.issued	2020-03-15
dc.identifier.citation	Journal of Membrane Science, 2020, 598
dc.identifier.issn	0376-7388
dc.identifier.issn	1873-3123
dc.identifier.uri	http://hdl.handle.net/10453/147350
dc.description.abstract	© 2019 Elsevier B.V. The graphene oxide (GO)-based membranes have shown effective salt separation from the brine solution. Although several experimental works have been done to study the salt rejection in the thermal-driven desalination system, the behavior of ions inside the GO nanochannels during the pervaporation process remains mostly unelucidated. Moreover, the previous theoretical studies on the driving force for ion transport within the GO membrane only focused on pressure, voltage, or concentration gradient. Here, we investigated the transport of water molecules and hydrated cations through the GO membrane in a temperature-assisted system by using dispersion-corrected density functional theory (DFT) calculations at PBE/Grimme with the ions under extreme confinement, reactive molecular dynamics (MD) simulations as well as validated by experimental methods. The water permeation increases with temperature, while the transport of cations remains minimal, which was not observed in other non-thermal desalination approaches. We have shown that high temperature eases the binding between the hydrated divalent cations and the oxygen functional groups on the GO nanosheets by reducing the hydration shell. Furthermore, the cross-linked cations inside the GO nanochannel create an accessible corridor for water molecules and block other cations such as Na+. Our simulation results provide a new mechanism of ion transport in the GO membranes by the thermal-driven process, which can be tailored by using other cations with higher charge density and high temperature to speed up the process.
dc.language	English
dc.publisher	ELSEVIER
dc.relation.ispartof	Journal of Membrane Science
dc.relation.isbasedon	10.1016/j.memsci.2019.117687
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	03 Chemical Sciences, 09 Engineering
dc.subject.classification	Chemical Engineering
dc.title	New molecular understanding of hydrated ion trapping mechanism during thermally-driven desalination by pervaporation using GO membrane
dc.type	Journal Article
utslib.citation.volume	598
utslib.for	03 Chemical Sciences
utslib.for	09 Engineering
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
utslib.copyright.status	closed_access	*
dc.date.updated	2021-03-18T19:40:50Z
pubs.publication-status	Published
pubs.volume	598

Abstract:

© 2019 Elsevier B.V. The graphene oxide (GO)-based membranes have shown effective salt separation from the brine solution. Although several experimental works have been done to study the salt rejection in the thermal-driven desalination system, the behavior of ions inside the GO nanochannels during the pervaporation process remains mostly unelucidated. Moreover, the previous theoretical studies on the driving force for ion transport within the GO membrane only focused on pressure, voltage, or concentration gradient. Here, we investigated the transport of water molecules and hydrated cations through the GO membrane in a temperature-assisted system by using dispersion-corrected density functional theory (DFT) calculations at PBE/Grimme with the ions under extreme confinement, reactive molecular dynamics (MD) simulations as well as validated by experimental methods. The water permeation increases with temperature, while the transport of cations remains minimal, which was not observed in other non-thermal desalination approaches. We have shown that high temperature eases the binding between the hydrated divalent cations and the oxygen functional groups on the GO nanosheets by reducing the hydration shell. Furthermore, the cross-linked cations inside the GO nanochannel create an accessible corridor for water molecules and block other cations such as Na+. Our simulation results provide a new mechanism of ion transport in the GO membranes by the thermal-driven process, which can be tailored by using other cations with higher charge density and high temperature to speed up the process.

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http://hdl.handle.net/10453/147350