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THE ROLE OF CLAY CHARGE IN THE MOBILITY OF COMPENSATING CATIONS: AN APPROACH FROM MOLECULAR DYNAMICS.

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Title: THE ROLE OF CLAY CHARGE IN THE MOBILITY OF COMPENSATING CATIONS: AN APPROACH FROM MOLECULAR DYNAMICS.
Alternate Title: EL PAPEL DE LA CARGA DE LA ARCILLA EN LA MOVILIDAD DE LOS CATIONES DE COMPENSACIÓN: UNA APROXIMACIÓN DESDE LA DINÁMICA MOLECULAR.
Authors: MARRERO-PÉREZ, C. D.1 krlodavid419@gmail.com, ROJAS-LORENZO, G.2 german@instec.cu, Lam, A.1 anabel@imre.uh.cu
Source: Revista Cubana de Física. 7/15/2025, Vol. 42 Issue 1, p37-43. 7p.
Subjects: MOLECULAR dynamics, KIRKENDALL effect, STRUCTURAL dynamics, COMPUTER simulation, DIFFUSION coefficients
Abstract (English): The charge of clays plays an important role in the mobility of compensating cations and in swelling processes. In this work we have developed a method to generate Lithium Fluorhectorite (Li-Fh) clay models with a charge of -1.2e and a non-homogeneous charge distribution. This charge is closer to the experimentally reported value. We used this approach to study their interaction with water using Molecular Dynamics (MD) simulations. The MD simulations showed that the Li+ diffusion coefficient increases by two orders of magnitude with decreasing clay charge. Population analyses and Li+ coordination indicate a greater interaction of the cations with water molecules with decreasing clay charge, leading to a deformation in the stacking of clay layers in the 010 model. These results highlight the important influence of clay charge on cation dynamics and structural behaviour, providing insight into delamination and swelling mechanisms. [ABSTRACT FROM AUTHOR]
Abstract (Spanish): La carga de las arcillas desempeña un rol importante en la movilidad de los cationes de compensación y en los procesos de hinchamiento. En este trabajo hemos desarrollado un método para generar modelos de la arcilla Litio Fluorhectorita (Li-Fh) con carga igual a -1,2e y una distribución de carga no homogénea. Esta carga se aproxima más al valor reportado experimentalmente. Utilizando simulaciones de dinámica molecular (DM) hemos estudiado la interacción de la Li-Fh con agua. Las simulaciones de DM mostraron que el coeficiente de difusión del Li+ aumenta en dos órdenes de magnitud con la disminución de la carga de la arcilla. Los análisis de población y la coordinación del Li+ indican una mayor interacción del catión con las moléculas de agua al disminuir la carga de la arcilla, lo que conduce a una deformación en el apilamiento de las láminas en el modelo 010. Estos resultados ponen de relieve la importante influencia de la carga de la arcilla en la dinámica de los cationes y el comportamiento estructural, proporcionando una visión de los mecanismos de delaminación e hinchamiento. [ABSTRACT FROM AUTHOR]
Copyright of Revista Cubana de Física is the property of Universidad de La Habana 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: MedicLatina
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  Label: Title
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  Data: THE ROLE OF CLAY CHARGE IN THE MOBILITY OF COMPENSATING CATIONS: AN APPROACH FROM MOLECULAR DYNAMICS.
– Name: TitleAlt
  Label: Alternate Title
  Group: TiAlt
  Data: EL PAPEL DE LA CARGA DE LA ARCILLA EN LA MOVILIDAD DE LOS CATIONES DE COMPENSACIÓN: UNA APROXIMACIÓN DESDE LA DINÁMICA MOLECULAR.
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  Data: <searchLink fieldCode="AR" term="%22MARRERO-PÉREZ%2C+C%2E+D%2E%22">MARRERO-PÉREZ, C. D.</searchLink><relatesTo>1</relatesTo><i> krlodavid419@gmail.com</i><br /><searchLink fieldCode="AR" term="%22ROJAS-LORENZO%2C+G%2E%22">ROJAS-LORENZO, G.</searchLink><relatesTo>2</relatesTo><i> german@instec.cu</i><br /><searchLink fieldCode="AR" term="%22Lam%2C+A%2E%22">Lam, A.</searchLink><relatesTo>1</relatesTo><i> anabel@imre.uh.cu</i>
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  Data: <searchLink fieldCode="JN" term="%22Revista+Cubana+de+Física%22">Revista Cubana de Física</searchLink>. 7/15/2025, Vol. 42 Issue 1, p37-43. 7p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22MOLECULAR+dynamics%22">MOLECULAR dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22KIRKENDALL+effect%22">KIRKENDALL effect</searchLink><br /><searchLink fieldCode="DE" term="%22STRUCTURAL+dynamics%22">STRUCTURAL dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22COMPUTER+simulation%22">COMPUTER simulation</searchLink><br /><searchLink fieldCode="DE" term="%22DIFFUSION+coefficients%22">DIFFUSION coefficients</searchLink>
– Name: Abstract
  Label: Abstract (English)
  Group: Ab
  Data: The charge of clays plays an important role in the mobility of compensating cations and in swelling processes. In this work we have developed a method to generate Lithium Fluorhectorite (Li-Fh) clay models with a charge of -1.2e and a non-homogeneous charge distribution. This charge is closer to the experimentally reported value. We used this approach to study their interaction with water using Molecular Dynamics (MD) simulations. The MD simulations showed that the Li+ diffusion coefficient increases by two orders of magnitude with decreasing clay charge. Population analyses and Li+ coordination indicate a greater interaction of the cations with water molecules with decreasing clay charge, leading to a deformation in the stacking of clay layers in the 010 model. These results highlight the important influence of clay charge on cation dynamics and structural behaviour, providing insight into delamination and swelling mechanisms. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label: Abstract (Spanish)
  Group: Ab
  Data: La carga de las arcillas desempeña un rol importante en la movilidad de los cationes de compensación y en los procesos de hinchamiento. En este trabajo hemos desarrollado un método para generar modelos de la arcilla Litio Fluorhectorita (Li-Fh) con carga igual a -1,2e y una distribución de carga no homogénea. Esta carga se aproxima más al valor reportado experimentalmente. Utilizando simulaciones de dinámica molecular (DM) hemos estudiado la interacción de la Li-Fh con agua. Las simulaciones de DM mostraron que el coeficiente de difusión del Li+ aumenta en dos órdenes de magnitud con la disminución de la carga de la arcilla. Los análisis de población y la coordinación del Li+ indican una mayor interacción del catión con las moléculas de agua al disminuir la carga de la arcilla, lo que conduce a una deformación en el apilamiento de las láminas en el modelo 010. Estos resultados ponen de relieve la importante influencia de la carga de la arcilla en la dinámica de los cationes y el comportamiento estructural, proporcionando una visión de los mecanismos de delaminación e hinchamiento. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Revista Cubana de Física is the property of Universidad de La Habana 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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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 7
        StartPage: 37
    Subjects:
      – SubjectFull: MOLECULAR dynamics
        Type: general
      – SubjectFull: KIRKENDALL effect
        Type: general
      – SubjectFull: STRUCTURAL dynamics
        Type: general
      – SubjectFull: COMPUTER simulation
        Type: general
      – SubjectFull: DIFFUSION coefficients
        Type: general
    Titles:
      – TitleFull: THE ROLE OF CLAY CHARGE IN THE MOBILITY OF COMPENSATING CATIONS: AN APPROACH FROM MOLECULAR DYNAMICS.
        Type: main
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            NameFull: MARRERO-PÉREZ, C. D.
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            NameFull: ROJAS-LORENZO, G.
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            NameFull: Lam, A.
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              M: 07
              Text: 7/15/2025
              Type: published
              Y: 2025
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