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Submission.pdf (1.27 MB)

Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)coupled Motion with Water

submitted on 26.06.2018, 11:06 and posted on 26.06.2018, 14:23 by Eduardo Duque-Redondo, Iñigo López-Arbeloa, Hegoi Manzano
The combination of organic and inorganic components enables the development of new generation of materials with innovative applications in many fields. Clays are commonly used to confine different ions and molecules since they act as an engineering barrier, avoiding the release of the entrapped species. In this work, we have employed molecular dynamics simulations to study the diffusivity of a variety of organic molecules enclosed in the interlaminar space of clays. We have found that the diffusivity of the organic molecules follows a universal trend, exhibiting low diffusion coefficients at low water contents, which are radically increased at a certain water content. This onset of diffusion is due to the rearrangement of the water molecules from monolayer to bilayer. At that point, the motion of the water/guest molecule cluster is decoupled, leading to the sharp increase of the diffusion coefficients.


Departamento de Educación, Política Lingüística y Cultura del Gobierno Vasco


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University of the Basque Country, UPV/EHU



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No conflict of interest