Evolution of Molecular Interactions in the Interlayer of Na-Montmorillonite Swelling Clay with Increasing Hydration
Publication: International Journal of Geomechanics
Volume 15, Issue 5
Abstract
In this work, the swelling behavior of sodium (Na)-montmorillonite clay with increasing amounts of hydration is studied using molecular dynamics. The molecular models of the dry clay and the hydrated clays, consisting of 2, 4, 6, 8, and 10 monolayers of water in the interlayer, are used in this study. This work captures the evolution of interaction energies in the interlayer of Na-montmorillonite swelling clay with increasing hydration and provides insight into swelling mechanisms. This work shows the important role of bound water and clay-Na interactions during swelling to stabilize clay structure during hydration. Changes to water molecule conformations in the interlayer during swelling are also reported. The results and insight provided by this work will help in modeling and predicting exfoliation and resulting particle breakdown in swelling clays, in addition to expounding the key role of interlayer interactions on swelling in smectite clays.
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Acknowledgments
The authors acknowledge the support of National Science Foundation grant No. 0556020 and Dr. Richard Fragaszy, the program director. The authors acknowledge computational resources at the North Dakota State University (NDSU) center for high performance computing (CHPC/CCAST). The authors also acknowledge computational support from the Extreme Science and Engineering Discovery Environment (XCEDE)/TeraGrid computational grant for use of their supercomputing facilities. S. M. Pradhan acknowledges support from the North Dakota Experimental Program to Stimulate Competitive Research (ND EPSCOR).
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Published In
International Journal of Geomechanics
Volume 15 • Issue 5 • October 2015
Copyright
© 2014 American Society of Civil Engineers.
History
Received: Nov 5, 2012
Accepted: Apr 16, 2014
Published online: May 30, 2014
Published in print: Oct 1, 2015
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