Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study
AbstractNon-equilibrium molecular dynamics (NEMD) simulations were employed to investigate the effect of charged pore-wall of carbon nanotubes (CNTs), which is the model of microporous membranes. The study found that the charged atoms on the CNT pore-wall significantly affect how water molecules ori...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2024-12-01
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| Series: | Journal of Chemical Engineering of Japan |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/00219592.2024.2323728 |
| _version_ | 1797257802004037632 |
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| author | Hayato Higuchi Daiki Goto Hiromitsu Takaba |
| author_facet | Hayato Higuchi Daiki Goto Hiromitsu Takaba |
| author_sort | Hayato Higuchi |
| collection | DOAJ |
| description | AbstractNon-equilibrium molecular dynamics (NEMD) simulations were employed to investigate the effect of charged pore-wall of carbon nanotubes (CNTs), which is the model of microporous membranes. The study found that the charged atoms on the CNT pore-wall significantly affect how water molecules orient themselves in the pore through the formation of hydrogen bonds with charged pore-wall atoms. Two different atomic charge arrangements on the pore-wall were investigated: a linear arrangement and a double helix arrangement. The latter resulted in a higher flux when tested at higher applied pressure. Additionally, the fluxes in charged pore-wall models were higher than that in uncharged pore-wall models. It is concluded that optimizing charge arrangements could enhance water permeation, which holds potential for improving conventional RO membranes. |
| first_indexed | 2024-04-24T22:43:25Z |
| format | Article |
| id | doaj.art-3b8c18127a994553a529d6ff5f3e7a65 |
| institution | Directory Open Access Journal |
| issn | 0021-9592 1881-1299 |
| language | English |
| last_indexed | 2024-04-24T22:43:25Z |
| publishDate | 2024-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Journal of Chemical Engineering of Japan |
| spelling | doaj.art-3b8c18127a994553a529d6ff5f3e7a652024-03-18T17:40:34ZengTaylor & Francis GroupJournal of Chemical Engineering of Japan0021-95921881-12992024-12-0157110.1080/00219592.2024.2323728Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics StudyHayato Higuchi0Daiki Goto1Hiromitsu Takaba2Graduate School of Engineering, Kogakuin University, Tokyo 192-0015, JapanDepartment of Environmental Chemistry & Chemical Engineering, School of Advanced Engineering, Kogakuin University, Tokyo 192-0015, JapanDepartment of Environmental Chemistry & Chemical Engineering, School of Advanced Engineering, Kogakuin University, Tokyo 192-0015, JapanAbstractNon-equilibrium molecular dynamics (NEMD) simulations were employed to investigate the effect of charged pore-wall of carbon nanotubes (CNTs), which is the model of microporous membranes. The study found that the charged atoms on the CNT pore-wall significantly affect how water molecules orient themselves in the pore through the formation of hydrogen bonds with charged pore-wall atoms. Two different atomic charge arrangements on the pore-wall were investigated: a linear arrangement and a double helix arrangement. The latter resulted in a higher flux when tested at higher applied pressure. Additionally, the fluxes in charged pore-wall models were higher than that in uncharged pore-wall models. It is concluded that optimizing charge arrangements could enhance water permeation, which holds potential for improving conventional RO membranes.https://www.tandfonline.com/doi/10.1080/00219592.2024.2323728Reverse osmosisNon-equilibrium molecular dynamicsDesalinationCarbon nanotube |
| spellingShingle | Hayato Higuchi Daiki Goto Hiromitsu Takaba Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study Journal of Chemical Engineering of Japan Reverse osmosis Non-equilibrium molecular dynamics Desalination Carbon nanotube |
| title | Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study |
| title_full | Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study |
| title_fullStr | Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study |
| title_full_unstemmed | Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study |
| title_short | Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study |
| title_sort | design of highly water permeable nanoporous membrane by arrangement of regular atomic charges on the pore wall a non equilibrium molecular dynamics study |
| topic | Reverse osmosis Non-equilibrium molecular dynamics Desalination Carbon nanotube |
| url | https://www.tandfonline.com/doi/10.1080/00219592.2024.2323728 |
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