A fundamental mass transport model based on molecular insights for pervaporation desalination
Abstract Pervaporation (PV) desalination, a promising technology to produce clean water, lacks some fundamental understanding of the molecular transport mechanism. We perform molecular dynamic simulations to unravel the molecular transport mechanism in polyvinyl alcohol PV desalination membranes. It...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-62664-3 |
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| author | Shen-Hui Li Heng Mao Ying-Nan Feng Li-Hao Xu Hao Qi Zhi-Ping Zhao |
| author_facet | Shen-Hui Li Heng Mao Ying-Nan Feng Li-Hao Xu Hao Qi Zhi-Ping Zhao |
| author_sort | Shen-Hui Li |
| collection | DOAJ |
| description | Abstract Pervaporation (PV) desalination, a promising technology to produce clean water, lacks some fundamental understanding of the molecular transport mechanism. We perform molecular dynamic simulations to unravel the molecular transport mechanism in polyvinyl alcohol PV desalination membranes. It is revealed that the dispersion forms of confined water molecules transform from nano-sized clusters to single molecules as the concentration gradient decreases within the membrane. The diffusion modes of confined water molecules with various dispersion forms are distinguished. The solvation free energy analysis explains the compensation mechanism of ions in membranes. Based on the simulation results, an analytical expression is derived to describe the relationship between the transport diffusion coefficient and solubility of confined water molecules. Using this analytical expression, a solution-diffusion model is established to calculate the permeability of PV desalination, and is validated with experimental results. These findings pave an avenue for building a theoretical framework of PV desalination. |
| format | Article |
| id | doaj-art-7f59ed71ee424e30aa2dec7bcd0658c1 |
| institution | Kabale University |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-7f59ed71ee424e30aa2dec7bcd0658c12025-08-20T03:43:22ZengNature PortfolioNature Communications2041-17232025-08-0116111210.1038/s41467-025-62664-3A fundamental mass transport model based on molecular insights for pervaporation desalinationShen-Hui Li0Heng Mao1Ying-Nan Feng2Li-Hao Xu3Hao Qi4Zhi-Ping Zhao5School of Chemistry and Chemical Engineering, Beijing Institute of TechnologySchool of Chemistry and Chemical Engineering, Beijing Institute of TechnologySchool of Chemistry and Chemical Engineering, Beijing Institute of TechnologySchool of Chemistry and Chemical Engineering, Beijing Institute of TechnologySchool of Chemistry and Chemical Engineering, Beijing Institute of TechnologySchool of Chemistry and Chemical Engineering, Beijing Institute of TechnologyAbstract Pervaporation (PV) desalination, a promising technology to produce clean water, lacks some fundamental understanding of the molecular transport mechanism. We perform molecular dynamic simulations to unravel the molecular transport mechanism in polyvinyl alcohol PV desalination membranes. It is revealed that the dispersion forms of confined water molecules transform from nano-sized clusters to single molecules as the concentration gradient decreases within the membrane. The diffusion modes of confined water molecules with various dispersion forms are distinguished. The solvation free energy analysis explains the compensation mechanism of ions in membranes. Based on the simulation results, an analytical expression is derived to describe the relationship between the transport diffusion coefficient and solubility of confined water molecules. Using this analytical expression, a solution-diffusion model is established to calculate the permeability of PV desalination, and is validated with experimental results. These findings pave an avenue for building a theoretical framework of PV desalination.https://doi.org/10.1038/s41467-025-62664-3 |
| spellingShingle | Shen-Hui Li Heng Mao Ying-Nan Feng Li-Hao Xu Hao Qi Zhi-Ping Zhao A fundamental mass transport model based on molecular insights for pervaporation desalination Nature Communications |
| title | A fundamental mass transport model based on molecular insights for pervaporation desalination |
| title_full | A fundamental mass transport model based on molecular insights for pervaporation desalination |
| title_fullStr | A fundamental mass transport model based on molecular insights for pervaporation desalination |
| title_full_unstemmed | A fundamental mass transport model based on molecular insights for pervaporation desalination |
| title_short | A fundamental mass transport model based on molecular insights for pervaporation desalination |
| title_sort | fundamental mass transport model based on molecular insights for pervaporation desalination |
| url | https://doi.org/10.1038/s41467-025-62664-3 |
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