Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study
While nanoporous graphene oxide (GO) is recognized as one of the most promising reverse osmosis desalination membranes, limited attention has been paid to controlling desalination performance through the large GO pores, primarily due to significant ion leakage resulting in the suboptimal performance...
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MDPI AG
2024-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/4/827 |
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| author | Jianjun Jiang Yusong Tu Zonglin Gu |
| author_facet | Jianjun Jiang Yusong Tu Zonglin Gu |
| author_sort | Jianjun Jiang |
| collection | DOAJ |
| description | While nanoporous graphene oxide (GO) is recognized as one of the most promising reverse osmosis desalination membranes, limited attention has been paid to controlling desalination performance through the large GO pores, primarily due to significant ion leakage resulting in the suboptimal performance of these pores. In this study, we employed a molecular dynamics simulation approach to demonstrate that Mg<sup>2+</sup> ions, adhered to carboxylated GO nanopores, can function as gates, regulating the transport of ions (Na<sup>+</sup> and Cl<sup>−</sup>) through the porous GO membrane. Specifically, the presence of divalent cations near a nanopore reduces the concentration of salt ions in the vicinity of the pore and prolongs their permeation time across the pore. This subsequently leads to a notable enhancement in salt rejection rates. Additionally, the ion rejection rate increases with more adsorbed Mg<sup>2+</sup> ions. However, the presence of the adsorbed Mg<sup>2+</sup> ions compromises water transport. Here, we also elucidate the impact of graphene oxidation degree on desalination. Furthermore, we design an optimal combination of adsorbed Mg<sup>2+</sup> ion quantity and oxidation degree to achieve high water flux and salt rejection rates. This work provides valuable insights for developing new nanoporous graphene oxide membranes for controlled water desalination. |
| first_indexed | 2024-03-07T22:20:03Z |
| format | Article |
| id | doaj.art-9682e49d9f9a44ecaea1cb31611802f8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-07T22:20:03Z |
| publishDate | 2024-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-9682e49d9f9a44ecaea1cb31611802f82024-02-23T15:29:00ZengMDPI AGMolecules1420-30492024-02-0129482710.3390/molecules29040827Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical StudyJianjun Jiang0Yusong Tu1Zonglin Gu2College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, ChinaCollege of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, ChinaCollege of Physical Science and Technology, Yangzhou University, Yangzhou 225009, ChinaWhile nanoporous graphene oxide (GO) is recognized as one of the most promising reverse osmosis desalination membranes, limited attention has been paid to controlling desalination performance through the large GO pores, primarily due to significant ion leakage resulting in the suboptimal performance of these pores. In this study, we employed a molecular dynamics simulation approach to demonstrate that Mg<sup>2+</sup> ions, adhered to carboxylated GO nanopores, can function as gates, regulating the transport of ions (Na<sup>+</sup> and Cl<sup>−</sup>) through the porous GO membrane. Specifically, the presence of divalent cations near a nanopore reduces the concentration of salt ions in the vicinity of the pore and prolongs their permeation time across the pore. This subsequently leads to a notable enhancement in salt rejection rates. Additionally, the ion rejection rate increases with more adsorbed Mg<sup>2+</sup> ions. However, the presence of the adsorbed Mg<sup>2+</sup> ions compromises water transport. Here, we also elucidate the impact of graphene oxidation degree on desalination. Furthermore, we design an optimal combination of adsorbed Mg<sup>2+</sup> ion quantity and oxidation degree to achieve high water flux and salt rejection rates. This work provides valuable insights for developing new nanoporous graphene oxide membranes for controlled water desalination.https://www.mdpi.com/1420-3049/29/4/827graphene oxide membranemolecular dynamics simulationwater desalination |
| spellingShingle | Jianjun Jiang Yusong Tu Zonglin Gu Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study Molecules graphene oxide membrane molecular dynamics simulation water desalination |
| title | Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study |
| title_full | Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study |
| title_fullStr | Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study |
| title_full_unstemmed | Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study |
| title_short | Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study |
| title_sort | magnesium ion gated ion rejection through carboxylated graphene oxide nanopore a theoretical study |
| topic | graphene oxide membrane molecular dynamics simulation water desalination |
| url | https://www.mdpi.com/1420-3049/29/4/827 |
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