Nano-Scale Elastic Properties Due to Montmorillonite Water Adsorption
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Ebrahimi et al - Langmuir2012.pdf
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Author(s)
Ebrahimi, Davoud
Pellenq, Roland Jm
Whittle, Andrew
Alternative Title
Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption
Date Issued
November 2012
Journal
Langmuir
Publisher
American Chemical Society (ACS)
Citation
Ebrahimi, Davoud, Roland J.-M. Pellenq, and Andrew J. Whittle. “Nanoscale Elastic Properties of Montmorillonite Upon Water Adsorption.” Langmuir 28, no. 49 (December 11, 2012): 16855–16863
Version
Author's final manuscript
Abstract
Smectites are an important group of clay minerals that experience swelling upon water adsorption. This paper uses molecular dynamics with the CLAYFF force field to simulate isothermal isobaric water adsorption of interlayer Wyoming Na-montmorillonite, a member of the smectite group. Nanoscale elastic properties of the clay–interlayer water system are calculated from the potential energy of the model system. The transverse isotropic symmetry of the elastic constant matrix was assessed by calculating Euclidean and Riemannian distance metrics. Simulated elastic constants of the clay mineral are compared with available results from acoustic and nanoindentation measurements.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/la302997g
