Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane
Abstract Two-dimensional (2D) metal-organic frameworks (MOFs) have been extensively utilized across various research areas. However, the application of 2D MOF-based membranes for the removal of heavy metal ions remains largely unexplored, despite their potential as suitable candidates due to their i...
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Nature Portfolio
2025-01-01
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| Online Access: | https://doi.org/10.1038/s41598-024-84308-0 |
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| author | Jinjun Chen Zonglin Gu Jose Manuel Perez-Aguilar Yanbo Luo Kuifeng Tian Yuqi Luo |
| author_facet | Jinjun Chen Zonglin Gu Jose Manuel Perez-Aguilar Yanbo Luo Kuifeng Tian Yuqi Luo |
| author_sort | Jinjun Chen |
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| description | Abstract Two-dimensional (2D) metal-organic frameworks (MOFs) have been extensively utilized across various research areas. However, the application of 2D MOF-based membranes for the removal of heavy metal ions remains largely unexplored, despite their potential as suitable candidates due to their inherent porosity. In this study, we employed molecular dynamics (MD) simulations to investigate the capacity of a typical 2D MOF, Cu-THQ, for the separation of heavy metal ions, including Cd²⁺, Cu²⁺, Hg²⁺, and Pb²⁺. Our MD results demonstrate that single-layered Cu-THQ MOF membranes exhibit excellent performance in heavy metal ion removal, with nearly 100% ion rejection while also allowing high water permeability. Free energy calculations confirm that water transport through the Cu-THQ membrane is energetically more favorable compared to the transport of heavy metal ions. Further simulations of multilayered Cu-THQ membranes indicate that increasing the number of Cu-THQ MOF layers hinders water molecule transport, resulting in a reduction in water permeability due to a more widespread adsorption, that is primarily driven by electrostatic interactions within the membrane pores. Therefore, our simulations not only identify a promising MOF membrane candidate for efficient heavy metal ion removal but also suggest an optimal MOF construction scheme, which provide beneficial information for future applications in the sieving field. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2025-01-01 |
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| spelling | doaj-art-7b5120409abf4ebea417bf256578ef0f2025-01-05T12:17:01ZengNature PortfolioScientific Reports2045-23222025-01-0115111110.1038/s41598-024-84308-0Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membraneJinjun Chen0Zonglin Gu1Jose Manuel Perez-Aguilar2Yanbo Luo3Kuifeng Tian4Yuqi Luo5Department of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central HospitalCollege of Physical Science and Technology, Yangzhou UniversitySchool of Chemical Sciences, Meritorious Autonomous University of Puebla (BUAP), University CityDepartment of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central HospitalDepartment of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central HospitalDepartment of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central HospitalAbstract Two-dimensional (2D) metal-organic frameworks (MOFs) have been extensively utilized across various research areas. However, the application of 2D MOF-based membranes for the removal of heavy metal ions remains largely unexplored, despite their potential as suitable candidates due to their inherent porosity. In this study, we employed molecular dynamics (MD) simulations to investigate the capacity of a typical 2D MOF, Cu-THQ, for the separation of heavy metal ions, including Cd²⁺, Cu²⁺, Hg²⁺, and Pb²⁺. Our MD results demonstrate that single-layered Cu-THQ MOF membranes exhibit excellent performance in heavy metal ion removal, with nearly 100% ion rejection while also allowing high water permeability. Free energy calculations confirm that water transport through the Cu-THQ membrane is energetically more favorable compared to the transport of heavy metal ions. Further simulations of multilayered Cu-THQ membranes indicate that increasing the number of Cu-THQ MOF layers hinders water molecule transport, resulting in a reduction in water permeability due to a more widespread adsorption, that is primarily driven by electrostatic interactions within the membrane pores. Therefore, our simulations not only identify a promising MOF membrane candidate for efficient heavy metal ion removal but also suggest an optimal MOF construction scheme, which provide beneficial information for future applications in the sieving field.https://doi.org/10.1038/s41598-024-84308-0MOFHeavy metal ion removalCu-THQMolecular dynamics simulation |
| spellingShingle | Jinjun Chen Zonglin Gu Jose Manuel Perez-Aguilar Yanbo Luo Kuifeng Tian Yuqi Luo Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane Scientific Reports MOF Heavy metal ion removal Cu-THQ Molecular dynamics simulation |
| title | Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane |
| title_full | Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane |
| title_fullStr | Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane |
| title_full_unstemmed | Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane |
| title_short | Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane |
| title_sort | molecular dynamics simulations reveal efficient heavy metal ion removal by two dimensional cu thq metal organic framework membrane |
| topic | MOF Heavy metal ion removal Cu-THQ Molecular dynamics simulation |
| url | https://doi.org/10.1038/s41598-024-84308-0 |
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