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Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale

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dc.contributor.author Majidi, Sima
dc.contributor.author Erfan-Niya, Hamid
dc.contributor.author Azamat, Jafar
dc.contributor.author Cruz-Chu, Eduardo R.
dc.contributor.author Walther, Jens Honore
dc.date.accessioned 2022-11-15T23:04:38Z
dc.date.available 2022-11-15T23:04:38Z
dc.date.issued 2022
dc.identifier.uri https://hdl.handle.net/20.500.12866/12550
dc.description.abstract A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical importance as it represents an environmental hazard. The graphdiyne is a carbon-based membrane with pore density of 2.4 × 1018 pores/m2 and incircle radius of 2.8 Å. We show that the efficient water flow is accurately controlled through fine regulation of the exerted hydrostatic pressure. The high water permeability of 6.19 L.Day−1cm−2MPa−1 with 100% nitrate ions rejection suggests that the graphdiyne can perform as a suitable membrane for nitrate separation. The potential of mean force analysis of the single water molecule and nitrate ion indicated the free energy barriers for nitrate of about 4 times higher than that of water molecules. The results reveal the weak interaction of the water molecules and the membrane which aid to high water flux. en_US
dc.language.iso eng
dc.publisher Elsevier
dc.relation.ispartofseries Journal of Molecular Graphics and Modelling
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject Graphdiyne en_US
dc.subject Membrane en_US
dc.subject Reverse osmosis en_US
dc.subject Nitrate ions en_US
dc.subject Molecular dynamics en_US
dc.title Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.1016/j.jmgm.2022.108337
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#1.06.03
dc.relation.issn 1873-4243


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