Water transport through monolayer fullerene membrane
Water transport through nanoporous materials is important in water treatment, desalination, and nanofiltration. Two-dimensional (2D) membranes such as porous graphene have been explored for high-permeance water transport. However, water transport through a new class of 2D membranes based on two-dime...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-12-01
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| Series: | Computational Materials Today |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2950463524000139 |
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| author | Yujing Tong Hongjun Liu Shannon M. Mahurin Sheng Dai De-en Jiang |
| author_facet | Yujing Tong Hongjun Liu Shannon M. Mahurin Sheng Dai De-en Jiang |
| author_sort | Yujing Tong |
| collection | DOAJ |
| description | Water transport through nanoporous materials is important in water treatment, desalination, and nanofiltration. Two-dimensional (2D) membranes such as porous graphene have been explored for high-permeance water transport. However, water transport through a new class of 2D membranes based on two-dimensional covalently linked fullerene monolayers has not been fully explored. Here we use classical molecular dynamics simulations to investigate both vapor and liquid water transport through a monolayer fullerene membrane. We find that a quasi-tetragonal phase fullerene membrane possesses the right pore size and geometry that allows fast water vapor transport (∼ 50 g m−2 day−1 Pa−1) and water liquid transport (∼ 2.0 g m−2 day−1 Pa−1). Furthermore, simulation of sea water transport through the fullerene membrane shows 100 % salt rejection. The much faster vapor transport rate is attributed to the funnel-shaped pore and the optimal size that allows free rotation of water molecules permeating through, while the slower liquid transport is due to the need to desolvate a water molecule to break its hydrogen-bond network across the hydrophobic pore. This work shows the great potential of using monolayer fullerene membranes as 2D membranes for fast and selective water transport. |
| format | Article |
| id | doaj-art-48f7b8f84f5747f080c219bec6e2eec7 |
| institution | DOAJ |
| issn | 2950-4635 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational Materials Today |
| spelling | doaj-art-48f7b8f84f5747f080c219bec6e2eec72025-08-20T02:41:07ZengElsevierComputational Materials Today2950-46352024-12-01410001310.1016/j.commt.2024.100013Water transport through monolayer fullerene membraneYujing Tong0Hongjun Liu1Shannon M. Mahurin2Sheng Dai3De-en Jiang4Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USADepartment of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USAChemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USAChemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; Department of Chemistry, The University of Tennessee, Knoxville, TN 37996, USADepartment of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA; Corresponding author.Water transport through nanoporous materials is important in water treatment, desalination, and nanofiltration. Two-dimensional (2D) membranes such as porous graphene have been explored for high-permeance water transport. However, water transport through a new class of 2D membranes based on two-dimensional covalently linked fullerene monolayers has not been fully explored. Here we use classical molecular dynamics simulations to investigate both vapor and liquid water transport through a monolayer fullerene membrane. We find that a quasi-tetragonal phase fullerene membrane possesses the right pore size and geometry that allows fast water vapor transport (∼ 50 g m−2 day−1 Pa−1) and water liquid transport (∼ 2.0 g m−2 day−1 Pa−1). Furthermore, simulation of sea water transport through the fullerene membrane shows 100 % salt rejection. The much faster vapor transport rate is attributed to the funnel-shaped pore and the optimal size that allows free rotation of water molecules permeating through, while the slower liquid transport is due to the need to desolvate a water molecule to break its hydrogen-bond network across the hydrophobic pore. This work shows the great potential of using monolayer fullerene membranes as 2D membranes for fast and selective water transport.http://www.sciencedirect.com/science/article/pii/S2950463524000139Fullerene networksNanoporesMolecular dynamicsWater transportDesalination |
| spellingShingle | Yujing Tong Hongjun Liu Shannon M. Mahurin Sheng Dai De-en Jiang Water transport through monolayer fullerene membrane Computational Materials Today Fullerene networks Nanopores Molecular dynamics Water transport Desalination |
| title | Water transport through monolayer fullerene membrane |
| title_full | Water transport through monolayer fullerene membrane |
| title_fullStr | Water transport through monolayer fullerene membrane |
| title_full_unstemmed | Water transport through monolayer fullerene membrane |
| title_short | Water transport through monolayer fullerene membrane |
| title_sort | water transport through monolayer fullerene membrane |
| topic | Fullerene networks Nanopores Molecular dynamics Water transport Desalination |
| url | http://www.sciencedirect.com/science/article/pii/S2950463524000139 |
| work_keys_str_mv | AT yujingtong watertransportthroughmonolayerfullerenemembrane AT hongjunliu watertransportthroughmonolayerfullerenemembrane AT shannonmmahurin watertransportthroughmonolayerfullerenemembrane AT shengdai watertransportthroughmonolayerfullerenemembrane AT deenjiang watertransportthroughmonolayerfullerenemembrane |