Molecular-level understanding of ion–membrane interactions in polyamide nanofiltration systems.
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| Title: | Molecular-level understanding of ion–membrane interactions in polyamide nanofiltration systems. |
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| Authors: | Neyband, Razieh Sadat1 (AUTHOR) Rneyband@gmail.com |
| Source: | Journal of Polymer Research. Jun2026, Vol. 33 Issue 6, p1-20. 20p. |
| Subjects: | Polyamide membranes, Electrostatic interaction, Quantum chemistry, Ion-permeable membranes, Hydrogen bonding, Density functional theory, Adsorption (Chemistry) |
| Abstract: | Polyamide thin-film composite (PA-TFC) membranes, particularly those based on poly (piperazine amide), are widely employed in nanofiltration due to their high separation efficiency and intrinsic negative charge. However, the molecular-scale origins of ion selectivity in these charged polymeric membranes remain insufficiently understood. In this work, Density Functional Theory (DFT) calculations were performed to investigate the interactions between a representative polyamide membrane fragment and common inorganic ions (Mg2⁺, Ca2⁺, Na⁺, and K⁺), considering both chloride and sulfate counterions. All calculations were carried out at the M06-2X/6–311 + G** level of theory to evaluate adsorption energies and elucidate the role of ionic charge density in ion–membrane interactions. The results demonstrate a strong correlation between cation–membrane interaction energies and cationic charge potential, highlighting electrostatic interactions as the dominant driving force for cation adsorption. In contrast, anion interactions (Cl⁻ and SO₄2⁻) are primarily governed by hydrogen bonding with functional groups within the polyamide matrix. Moreover, in systems containing both cations and anions, a cooperative interaction energy parameter (Ecoop) was introduced to quantify ion-pair effects. Negative Ecoop values indicate a synergistic enhancement of ion–membrane interactions arising from coupled cation–anion binding. Overall, this quantum chemical study provides molecular-level insights into ion–polymer interactions and establishes a theoretical framework linking membrane chemistry to ion selectivity, offering guidance for the rational design of advanced nanofiltration membranes. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Polymer Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 194937052 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Molecular-level understanding of ion–membrane interactions in polyamide nanofiltration systems. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Neyband%2C+Razieh+Sadat%22">Neyband, Razieh Sadat</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> Rneyband@gmail.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Polymer+Research%22">Journal of Polymer Research</searchLink>. Jun2026, Vol. 33 Issue 6, p1-20. 20p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Polyamide+membranes%22">Polyamide membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Electrostatic+interaction%22">Electrostatic interaction</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Ion-permeable+membranes%22">Ion-permeable membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Polyamide thin-film composite (PA-TFC) membranes, particularly those based on poly (piperazine amide), are widely employed in nanofiltration due to their high separation efficiency and intrinsic negative charge. However, the molecular-scale origins of ion selectivity in these charged polymeric membranes remain insufficiently understood. In this work, Density Functional Theory (DFT) calculations were performed to investigate the interactions between a representative polyamide membrane fragment and common inorganic ions (Mg2⁺, Ca2⁺, Na⁺, and K⁺), considering both chloride and sulfate counterions. All calculations were carried out at the M06-2X/6–311 + G** level of theory to evaluate adsorption energies and elucidate the role of ionic charge density in ion–membrane interactions. The results demonstrate a strong correlation between cation–membrane interaction energies and cationic charge potential, highlighting electrostatic interactions as the dominant driving force for cation adsorption. In contrast, anion interactions (Cl⁻ and SO₄2⁻) are primarily governed by hydrogen bonding with functional groups within the polyamide matrix. Moreover, in systems containing both cations and anions, a cooperative interaction energy parameter (Ecoop) was introduced to quantify ion-pair effects. Negative Ecoop values indicate a synergistic enhancement of ion–membrane interactions arising from coupled cation–anion binding. Overall, this quantum chemical study provides molecular-level insights into ion–polymer interactions and establishes a theoretical framework linking membrane chemistry to ion selectivity, offering guidance for the rational design of advanced nanofiltration membranes. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Polymer Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s10965-026-04964-w Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 20 StartPage: 1 Subjects: – SubjectFull: Polyamide membranes Type: general – SubjectFull: Electrostatic interaction Type: general – SubjectFull: Quantum chemistry Type: general – SubjectFull: Ion-permeable membranes Type: general – SubjectFull: Hydrogen bonding Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Adsorption (Chemistry) Type: general Titles: – TitleFull: Molecular-level understanding of ion–membrane interactions in polyamide nanofiltration systems. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Neyband, Razieh Sadat IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 10229760 Numbering: – Type: volume Value: 33 – Type: issue Value: 6 Titles: – TitleFull: Journal of Polymer Research Type: main |
| ResultId | 1 |
