2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/198449 |
Resumo: | Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS2) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na+ , Zn2+, and Fe3+) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS2 shows 100% of Fe3+ rejection for all pore sizes and applied pressures. On the other hand, the water permeation does not vary with the cation valence, having dependence only with the nanopore geometric and chemical characteristics. This study helps us to understand the fluid transport through a nanoporous membrane, essential for the development of new technologies for the removal of pollutants from water. |
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Köhler, Mateus HenriqueBordin, José RafaelBarbosa, Marcia Cristina Bernardes2019-08-28T02:34:19Z20180021-9606http://hdl.handle.net/10183/198449001098569Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS2) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na+ , Zn2+, and Fe3+) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS2 shows 100% of Fe3+ rejection for all pore sizes and applied pressures. On the other hand, the water permeation does not vary with the cation valence, having dependence only with the nanopore geometric and chemical characteristics. This study helps us to understand the fluid transport through a nanoporous membrane, essential for the development of new technologies for the removal of pollutants from water.application/pdfengThe journal of chemical physics. New York. Vol. 148, no. 22 (June 2018), 222804, 7 p.Dinâmica molecularÁguaSimulação computacionalHidrofobicidade2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore sizeEstrangeiroinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSTEXT001098569.pdf.txt001098569.pdf.txtExtracted Texttext/plain31338http://www.lume.ufrgs.br/bitstream/10183/198449/2/001098569.pdf.txt71eb1e7d1ebb7feda04f09ff2d9dca8cMD52ORIGINAL001098569.pdfTexto completo (inglês)application/pdf4071395http://www.lume.ufrgs.br/bitstream/10183/198449/1/001098569.pdf86fb998ba6e97fcee902aa87f68584edMD5110183/1984492024-02-07 06:01:34.401623oai:www.lume.ufrgs.br:10183/198449Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:01:34Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
title |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
spellingShingle |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size Köhler, Mateus Henrique Dinâmica molecular Água Simulação computacional Hidrofobicidade |
title_short |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
title_full |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
title_fullStr |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
title_full_unstemmed |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
title_sort |
2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size |
author |
Köhler, Mateus Henrique |
author_facet |
Köhler, Mateus Henrique Bordin, José Rafael Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Bordin, José Rafael Barbosa, Marcia Cristina Bernardes |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Köhler, Mateus Henrique Bordin, José Rafael Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Dinâmica molecular Água Simulação computacional Hidrofobicidade |
topic |
Dinâmica molecular Água Simulação computacional Hidrofobicidade |
description |
Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS2) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na+ , Zn2+, and Fe3+) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS2 shows 100% of Fe3+ rejection for all pore sizes and applied pressures. On the other hand, the water permeation does not vary with the cation valence, having dependence only with the nanopore geometric and chemical characteristics. This study helps us to understand the fluid transport through a nanoporous membrane, essential for the development of new technologies for the removal of pollutants from water. |
publishDate |
2018 |
dc.date.issued.fl_str_mv |
2018 |
dc.date.accessioned.fl_str_mv |
2019-08-28T02:34:19Z |
dc.type.driver.fl_str_mv |
Estrangeiro info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10183/198449 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
001098569 |
identifier_str_mv |
0021-9606 001098569 |
url |
http://hdl.handle.net/10183/198449 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.ispartof.pt_BR.fl_str_mv |
The journal of chemical physics. New York. Vol. 148, no. 22 (June 2018), 222804, 7 p. |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
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reponame:Repositório Institucional da UFRGS instname:Universidade Federal do Rio Grande do Sul (UFRGS) instacron:UFRGS |
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UFRGS |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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