Molecular dynamics study of hydrated imogolite

Benoît Creton; Daniel Bougeard; Konstantin S. Smirnov; Jean Guilment; Olivier Poncelet

doi:10.1039/B803479F

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Molecular dynamics study of hydrated imogolite

2.† Structure and dynamics of confined water

Benoît Creton,‡^a Daniel Bougeard,^a Konstantin S. Smirnov,*^a Jean Guilment §^b and Olivier Poncelet ¶^b

Author affiliations

* Corresponding authors

^a LASIR, Université des Sciences et Technologies de Lille, CNRS, Bât. C5, Villeneuve d’Ascq, France

^b KODAK European Research, 332 Science Park, Milton Road, Cambridge, UK

Abstract

The behaviour of water confined in an imogolite nanotube was studied by means of molecular dynamics simulations. The results of the study show an important difference between the interaction of water molecules with the internal and external surfaces of the nanotube. The analysis of the density profiles of confined molecules, of their spatial organisation, of the size of molecular clusters, of the lifetime of H-bonds in the system and of dynamical characteristics of molecules permits us to qualify the external imogolite surface as hydrophobic, whereas the internal surface reveals a hydrophilic character.

This article is part of the themed collection: Water at interfaces

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Article information

DOI: https://doi.org/10.1039/B803479F
Article type: Paper
Submitted: 28 Feb 2008
Accepted: 28 May 2008
First published: 19 Jun 2008

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Phys. Chem. Chem. Phys., 2008,10, 4879-4888

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Molecular dynamics study of hydrated imogolite

B. Creton, D. Bougeard, K. S. Smirnov, J. Guilment and O. Poncelet, Phys. Chem. Chem. Phys., 2008, 10, 4879 DOI: 10.1039/B803479F

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