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Molecular dynamics simulation study of heavy metal ions accumulation between graphene nano-channel under external electric field.

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Title: Molecular dynamics simulation study of heavy metal ions accumulation between graphene nano-channel under external electric field.
Authors: Singhal, Ishu1 (AUTHOR), Mishra, Ayushi1 (AUTHOR), Balaji, B. S.1 (AUTHOR) bsbalaji@mail.jnu.ac.in
Source: Applied Physics A: Materials Science & Processing. Jun2025, Vol. 131 Issue 6, p1-11. 11p.
Subjects: Heavy metals removal (Sewage purification), Radial distribution function, Molecular dynamics, Electric fields, Metal ions, Analysis of heavy metals
Abstract: Heavy metal ion remediation from water system through accumulation using external electric field is proposed. Here, graphene nano-channel is utilized for heavy metal accumulation under different magnitude of electric fields (1.0 V/Å, 1.5 V/Å, and 2.0 V/Å). Molecular dynamics simulation was carried out in three phases i.e. initiation, accumulation, and cleaning phase. Cadmium, mercury, and lead heavy metal ions were selected and relative position, distance, energy, and radial distribution function were evaluated. The results show that the electrostatic attraction between the positively charged heavy metal ions and the negatively charged graphene nano-channel significantly increases with the increase in the magnitude of the external electric field, consequently enhancing ion accumulation. The interaction of the ions with the graphene nano-channel at the external electric field of 1.5 V/Å was found to be suitable. [ABSTRACT FROM AUTHOR]
Copyright of Applied Physics A: Materials Science & Processing 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.)
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  Data: Molecular dynamics simulation study of heavy metal ions accumulation between graphene nano-channel under external electric field.
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  Data: <searchLink fieldCode="AR" term="%22Singhal%2C+Ishu%22">Singhal, Ishu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mishra%2C+Ayushi%22">Mishra, Ayushi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Balaji%2C+B%2E+S%2E%22">Balaji, B. S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> bsbalaji@mail.jnu.ac.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Applied+Physics+A%3A+Materials+Science+%26+Processing%22">Applied Physics A: Materials Science & Processing</searchLink>. Jun2025, Vol. 131 Issue 6, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Heavy+metals+removal+%28Sewage+purification%29%22">Heavy metals removal (Sewage purification)</searchLink><br /><searchLink fieldCode="DE" term="%22Radial+distribution+function%22">Radial distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+fields%22">Electric fields</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+ions%22">Metal ions</searchLink><br /><searchLink fieldCode="DE" term="%22Analysis+of+heavy+metals%22">Analysis of heavy metals</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Heavy metal ion remediation from water system through accumulation using external electric field is proposed. Here, graphene nano-channel is utilized for heavy metal accumulation under different magnitude of electric fields (1.0 V/Å, 1.5 V/Å, and 2.0 V/Å). Molecular dynamics simulation was carried out in three phases i.e. initiation, accumulation, and cleaning phase. Cadmium, mercury, and lead heavy metal ions were selected and relative position, distance, energy, and radial distribution function were evaluated. The results show that the electrostatic attraction between the positively charged heavy metal ions and the negatively charged graphene nano-channel significantly increases with the increase in the magnitude of the external electric field, consequently enhancing ion accumulation. The interaction of the ions with the graphene nano-channel at the external electric field of 1.5 V/Å was found to be suitable. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Applied Physics A: Materials Science & Processing 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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        Value: 10.1007/s00339-025-08528-5
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        Text: English
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        PageCount: 11
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      – SubjectFull: Heavy metals removal (Sewage purification)
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      – SubjectFull: Radial distribution function
        Type: general
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      – SubjectFull: Electric fields
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      – SubjectFull: Metal ions
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      – SubjectFull: Analysis of heavy metals
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      – TitleFull: Molecular dynamics simulation study of heavy metal ions accumulation between graphene nano-channel under external electric field.
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              M: 06
              Text: Jun2025
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              Y: 2025
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