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Springer Series in Geomechanics and Geoengineering Multiscale and Multiphysics Processes in Geomechanics SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS

TitleSpringer Series in Geomechanics and Geoengineering Multiscale and Multiphysics Processes in Geomechanics SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS
Publication TypeConference Proceedings
Year of Publication2011
AuthorsPellenq RJean-Marc, Whittle AJ, Ebrahimi D
EditorBorja RI, Wu W
SponsorProgram USNatl Sci F, Stanford Univ John A Blume Earthquake Engn Ctr
Conference NameInternational Workshop on Multiscale and Multiphysics Processes in Geomechanics
VolumeSpringer Series in Geomechanics and Geoengineering
Pagination105 - 108
Date Published2011
PublisherSpringer Berlin Heidelberg
Conference LocationJUN 23-25 2010 Stanford Univ, Stanford, CA
ISBN Number978-3-642-19629-4
ISBN1866-8755
Abstract

This article describes molecular-level simulations of the adsorption isotherm and elastic properties for a Wyoming Na-montmorillonite using the General Utility Lattice Program. The selected clay mineral includes isomorphous substitutions in both the silica tetrahedral and octahedral gibbsite sheets. The resulting negative charges are balanced by Na+ cations. The authors have investigated the importance of different interatomic potentials in understanding the adsorption of water molecules (at ambient temperature, 300K). A unique combination of NPT and Grand Canonical ensemble simulations using Core–Shell potential shows intra-layer adsorption, while the same approach based on empirical CLAYFF potential produces only interlayer water adsorption. There is a correspondingly large difference in the theoretical elastic modulus normal to the clay sheets using the two different sets of force potentials. This article discusses the underlying reasons for these differences and reviews the experimental evidence supporting intra-layer water absorption in montmorillonite.

DOI10.1007/978-3-642-19630-0_27
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