View in EDS

Molecular dynamics simulation of polyamide based reverse osmosis for boron removal.

Saved in:
Bibliographic Details
Title: Molecular dynamics simulation of polyamide based reverse osmosis for boron removal.
Authors: Du, Yawei1,2,3 (AUTHOR) sonicduyawei001@126.com, Cui, Mengru1 (AUTHOR), Wei, Jingxin1 (AUTHOR), Li, Yanping4 (AUTHOR), Liu, Yize1 (AUTHOR), Wang, Shizhao1,2,3 (AUTHOR), Ji, Zhiyong1,2,3 (AUTHOR) jizhiyong@hebut.edu.cn
Source: Desalination. May2026, Vol. 625, pN.PAG-N.PAG. 1p.
Subjects: Polyamide membranes, Reverse osmosis, Chlorination, Molecular dynamics, Permeability, Boron compounds
Abstract: The inadequate boron removal performance of Polyamide (PA) based reverse osmosis (RO) membrane is one of the bottlenecks restricting its use as drinking water. Therefore, it is of importance to investigate the trans-membrane mechanism of PA membranes at the atomic level. In this work, an all-atom solution-membrane-pure water sandwich RO model was built. Non-equilibrium molecular dynamics (NEMD) simulations were employed to explore the transmembrane behaviors of water, ions, H₃BO₃, H₄BO₄−, and D-gluconate borate complex (referred to Complex). The influences of transmembrane pressure difference, temperature, and chlorination of the PA membrane were investigated. The results indicate that an increase in transmembrane pressure difference and feed temperature facilitates the RO process by increasing the diffusion coefficients of all components. Both factors reduce the number of hydrogen bonds between boron-containing species and water while increasing those with the PA membrane, which benefits water molecule permeation. Pressure difference has little effect on salt rejection but impacts boron rejection ability, whereas higher temperatures decrease salt rejection. Chlorination enlarges PA membrane pores and increases component diffusivity, while weakening interactions with both water and boron species (H₃BO₃ and H₄BO₄−) and reducing associated hydrogen bonding. These changes enhance water permeability but affect boron rejection differently: H₃BO₃ rejection remains less impacted due to its weak membrane affinity, whereas H₄BO₄− rejection declines markedly as chlorination disrupts its strong electrostatic/hydrogen-bonding interaction with the membrane. Among boron species, Complex exhibits the highest removal rate and is least affected by these factors, leading to the recommendation of adding polyhydroxylic substances to form hydroxyl borate complexes for optimal boron removal. [Display omitted] • All-atom solution-membrane-pure water RO model is constructed and verified. • Non-equilibrium molecular dynamics is used to explore transmembrane behaviors of water, ions, and boron species. • Influences of pressure, temperature, and membrane chlorination are performed. • Chlorination enhances water permeability but impairs borate ion rejection via enlarged pores and weakened interactions. • Borate complex is slightly affected by pressure, temperature, and membrane chlorination. [ABSTRACT FROM AUTHOR]
Copyright of Desalination is the property of Elsevier B.V. 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
Header DbId: egs
DbLabel: Engineering Source
An: 191662665
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Molecular dynamics simulation of polyamide based reverse osmosis for boron removal.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Du%2C+Yawei%22">Du, Yawei</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<i> sonicduyawei001@126.com</i><br /><searchLink fieldCode="AR" term="%22Cui%2C+Mengru%22">Cui, Mengru</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wei%2C+Jingxin%22">Wei, Jingxin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Yanping%22">Li, Yanping</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Yize%22">Liu, Yize</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Shizhao%22">Wang, Shizhao</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ji%2C+Zhiyong%22">Ji, Zhiyong</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<i> jizhiyong@hebut.edu.cn</i>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Desalination%22">Desalination</searchLink>. May2026, Vol. 625, pN.PAG-N.PAG. 1p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Polyamide+membranes%22">Polyamide membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Reverse+osmosis%22">Reverse osmosis</searchLink><br /><searchLink fieldCode="DE" term="%22Chlorination%22">Chlorination</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Permeability%22">Permeability</searchLink><br /><searchLink fieldCode="DE" term="%22Boron+compounds%22">Boron compounds</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The inadequate boron removal performance of Polyamide (PA) based reverse osmosis (RO) membrane is one of the bottlenecks restricting its use as drinking water. Therefore, it is of importance to investigate the trans-membrane mechanism of PA membranes at the atomic level. In this work, an all-atom solution-membrane-pure water sandwich RO model was built. Non-equilibrium molecular dynamics (NEMD) simulations were employed to explore the transmembrane behaviors of water, ions, H₃BO₃, H₄BO₄−, and D-gluconate borate complex (referred to Complex). The influences of transmembrane pressure difference, temperature, and chlorination of the PA membrane were investigated. The results indicate that an increase in transmembrane pressure difference and feed temperature facilitates the RO process by increasing the diffusion coefficients of all components. Both factors reduce the number of hydrogen bonds between boron-containing species and water while increasing those with the PA membrane, which benefits water molecule permeation. Pressure difference has little effect on salt rejection but impacts boron rejection ability, whereas higher temperatures decrease salt rejection. Chlorination enlarges PA membrane pores and increases component diffusivity, while weakening interactions with both water and boron species (H₃BO₃ and H₄BO₄−) and reducing associated hydrogen bonding. These changes enhance water permeability but affect boron rejection differently: H₃BO₃ rejection remains less impacted due to its weak membrane affinity, whereas H₄BO₄− rejection declines markedly as chlorination disrupts its strong electrostatic/hydrogen-bonding interaction with the membrane. Among boron species, Complex exhibits the highest removal rate and is least affected by these factors, leading to the recommendation of adding polyhydroxylic substances to form hydroxyl borate complexes for optimal boron removal. [Display omitted] • All-atom solution-membrane-pure water RO model is constructed and verified. • Non-equilibrium molecular dynamics is used to explore transmembrane behaviors of water, ions, and boron species. • Influences of pressure, temperature, and membrane chlorination are performed. • Chlorination enhances water permeability but impairs borate ion rejection via enlarged pores and weakened interactions. • Borate complex is slightly affected by pressure, temperature, and membrane chlorination. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Desalination is the property of Elsevier B.V. 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=191662665
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.desal.2026.119943
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Polyamide membranes
        Type: general
      – SubjectFull: Reverse osmosis
        Type: general
      – SubjectFull: Chlorination
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Permeability
        Type: general
      – SubjectFull: Boron compounds
        Type: general
    Titles:
      – TitleFull: Molecular dynamics simulation of polyamide based reverse osmosis for boron removal.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Du, Yawei
      – PersonEntity:
          Name:
            NameFull: Cui, Mengru
      – PersonEntity:
          Name:
            NameFull: Wei, Jingxin
      – PersonEntity:
          Name:
            NameFull: Li, Yanping
      – PersonEntity:
          Name:
            NameFull: Liu, Yize
      – PersonEntity:
          Name:
            NameFull: Wang, Shizhao
      – PersonEntity:
          Name:
            NameFull: Ji, Zhiyong
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 00119164
          Numbering:
            – Type: volume
              Value: 625
          Titles:
            – TitleFull: Desalination
              Type: main
ResultId 1