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MOLECULAR DYNAMICS SIMULATIONS OF THE DIFFUSION OF Li CATIONS IN LITHIUM FLUORHECTORITE CLAY MODELS.

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Title: MOLECULAR DYNAMICS SIMULATIONS OF THE DIFFUSION OF Li CATIONS IN LITHIUM FLUORHECTORITE CLAY MODELS.
Alternate Title: SIMULACIONES DE DINAÍ MICA MOLECULAR DE LA DIFUSION DE CATIONES Li EN MODELOS DE LA ARCILLA LITIO FLUORHECTORITA.
Authors: LAM, A.1 anabel@imre.uh.cu, ROJAS-LORENZO, G.2
Source: Revista Cubana de Física. 7/15/2024, Vol. 41 Issue 1, p10-15. 6p.
Subjects: MOLECULAR dynamics, OXYGEN in water, SOLVATION, CATIONS, CLAY
Abstract (English): We study, using the Molecular Dynamics method, the mobility of Lithium compensation cations in two clay models that are in contact with a water reservoir. The preferential site of Li+ is the center of the hexagonal ring of the structure. The simulations show that Li+ cations can leave their initial positions and move in four different ways. These movements occur over short time intervals, suggesting a jump diffusion mechanism. Furthermore, our simulations have highlighted that Li+ can coordinate with the framework oxygens and with water molecules, and the solvation will depend on the position of the cation. Likewise, the cations close to the surface are the ones that diffuse the most. [ABSTRACT FROM AUTHOR]
Abstract (Spanish): Estudiamos, usando el meÍ todo de DinaÍ mica Molecular, la movilidad de los cationes de compensacioÍ n Litio en dos modelos de arcilla que se encuentran en contacto con un reservorio de agua. El sitio preferencial del Li+ es el centro del anillo hexagonal de la estructura. Las simulaciones muestran que los cationes Li+ pueden abandonar sus posiciones iniciales y desplazarse de cuatro formas diferentes. Estos movimientos son en intervalos de tiempo cortos, lo que sugiere un mecanismo de difusioÍn por saltos. AdemaÍ s, nuestras simulaciones han puesto de relieve que el Li+ puede coordinar con los oxígenos del enrejado y con las moleculas de agua, y el grado de solvatacion dependerá de la posición del cation. Así mismo, los cationes cercanos a la superficie son los que maís difunden. [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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  Data: MOLECULAR DYNAMICS SIMULATIONS OF THE DIFFUSION OF Li CATIONS IN LITHIUM FLUORHECTORITE CLAY MODELS.
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  Data: SIMULACIONES DE DINAÍ MICA MOLECULAR DE LA DIFUSION DE CATIONES Li EN MODELOS DE LA ARCILLA LITIO FLUORHECTORITA.
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  Data: <searchLink fieldCode="AR" term="%22LAM%2C+A%2E%22">LAM, A.</searchLink><relatesTo>1</relatesTo><i> anabel@imre.uh.cu</i><br /><searchLink fieldCode="AR" term="%22ROJAS-LORENZO%2C+G%2E%22">ROJAS-LORENZO, G.</searchLink><relatesTo>2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Revista+Cubana+de+Física%22">Revista Cubana de Física</searchLink>. 7/15/2024, Vol. 41 Issue 1, p10-15. 6p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22MOLECULAR+dynamics%22">MOLECULAR dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22OXYGEN+in+water%22">OXYGEN in water</searchLink><br /><searchLink fieldCode="DE" term="%22SOLVATION%22">SOLVATION</searchLink><br /><searchLink fieldCode="DE" term="%22CATIONS%22">CATIONS</searchLink><br /><searchLink fieldCode="DE" term="%22CLAY%22">CLAY</searchLink>
– Name: Abstract
  Label: Abstract (English)
  Group: Ab
  Data: We study, using the Molecular Dynamics method, the mobility of Lithium compensation cations in two clay models that are in contact with a water reservoir. The preferential site of Li+ is the center of the hexagonal ring of the structure. The simulations show that Li+ cations can leave their initial positions and move in four different ways. These movements occur over short time intervals, suggesting a jump diffusion mechanism. Furthermore, our simulations have highlighted that Li+ can coordinate with the framework oxygens and with water molecules, and the solvation will depend on the position of the cation. Likewise, the cations close to the surface are the ones that diffuse the most. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label: Abstract (Spanish)
  Group: Ab
  Data: Estudiamos, usando el meÍ todo de DinaÍ mica Molecular, la movilidad de los cationes de compensacioÍ n Litio en dos modelos de arcilla que se encuentran en contacto con un reservorio de agua. El sitio preferencial del Li+ es el centro del anillo hexagonal de la estructura. Las simulaciones muestran que los cationes Li+ pueden abandonar sus posiciones iniciales y desplazarse de cuatro formas diferentes. Estos movimientos son en intervalos de tiempo cortos, lo que sugiere un mecanismo de difusioÍn por saltos. AdemaÍ s, nuestras simulaciones han puesto de relieve que el Li+ puede coordinar con los oxígenos del enrejado y con las moleculas de agua, y el grado de solvatacion dependerá de la posición del cation. Así mismo, los cationes cercanos a la superficie son los que maís difunden. [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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        PageCount: 6
        StartPage: 10
    Subjects:
      – SubjectFull: MOLECULAR dynamics
        Type: general
      – SubjectFull: OXYGEN in water
        Type: general
      – SubjectFull: SOLVATION
        Type: general
      – SubjectFull: CATIONS
        Type: general
      – SubjectFull: CLAY
        Type: general
    Titles:
      – TitleFull: MOLECULAR DYNAMICS SIMULATIONS OF THE DIFFUSION OF Li CATIONS IN LITHIUM FLUORHECTORITE CLAY MODELS.
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            – D: 15
              M: 07
              Text: 7/15/2024
              Type: published
              Y: 2024
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