Molecular simulation of aqueous solutions at clay surfaces

We report a molecular simulation study of aqueous solutions at montmorillonite clay surfaces. Unlike most previous studies, ours does not focus on the interlayer nanopores, but looks at both kinds of external surfaces of clay particles: basal surfaces along the clay layers, and lateral surfaces thro...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2010-07, Vol.22 (28), p.284114-284114
Main Authors: Rotenberg, B, Marry, V, Malikova, N, Turq, P
Format: Article
Language:English
Subjects:
Aluminum Silicates - chemistry
Chemical Sciences
Clay (material)
Computer Simulation
Condensed matter
Condensed matter: structure, mechanical and thermal properties
Diffusion
Dynamic mechanical properties
Dynamics
Exact sciences and technology
Interlayers
Models, Chemical
Nanostructure
or physical chemistry
Other nonelectronic properties
Phase Transition
Physics
Porosity
Simulation
Solid-fluid interfaces
Solutions - chemistry
Surface Properties
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Theoretical and
Water - chemistry
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Summary:We report a molecular simulation study of aqueous solutions at montmorillonite clay surfaces. Unlike most previous studies, ours does not focus on the interlayer nanopores, but looks at both kinds of external surfaces of clay particles: basal surfaces along the clay layers, and lateral surfaces through which interlayer and larger interparticle pores are linked. We present results on structural, dynamic and thermodynamic properties and phenomena, including hydration complexes of ions, H bonding networks, modification of the water dynamics with respect to the bulk, and the role of water in the cation exchange between interlayer and interparticle pores.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/22/28/284114