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Étude par dynamique moléculaire du comportement d'aluminosilicates tubulaires hydratés : structure et dynamique du système eau-imogolite

Abstract : The structure and the dynamics of the water molecules confined in aluminosilicates of tubular (imogolite) and spherical (allophane) shapes, were studied with the use of the molecular dynamics method at the microscopic level. For this purpose, structural and potentiel models for the hydrated aluminosilicates were developed.
The study of the vibrational dynamics of imogolite provide results that are in an agreement with the experimental data. An attribution of some bands in the infrared and Raman spectra of imogolite was proposed on the basis of the simulations. The calculated Raman spectra show a low-frequency band whose position depends on the value of the nanotube's diameter. This band is assigned to the radial breathing mode of the nanotube.
Results of the simulations of the water/imogolite systems show the hydrophilic and hydrophobie character of the internal and the external surfaces of the solid, respectively. Consequently, the water molecules near these surfaces have different behaviors. While the intertube water molecules behave similarly to their counterparts in bulk liquid water. the structural and dynamical characteristics of the water inside imogolite are strongly influenced by the internal surface.
Although the internal surfaces of allophane and imogolite are very similar to each other, the mobility of the water molecules is higher inside the spherical aluminosilicate than in the tubular one. This result suggests weaker host-guest interactions in the water/allophane system than in the water/imogolite one.
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Submitted on : Tuesday, May 27, 2008 - 4:38:22 PM
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  • HAL Id : tel-00270255, version 1

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Benoît Creton. Étude par dynamique moléculaire du comportement d'aluminosilicates tubulaires hydratés : structure et dynamique du système eau-imogolite. Matériaux. Université des Sciences et Technologie de Lille - Lille I, 2006. Français. ⟨tel-00270255⟩

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