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Nano-Scale Elastic Properties Due to Montmorillonite Water Adsorption

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dc.contributor.author Ebrahimi, Davoud
dc.contributor.author Pellenq, Roland Jm
dc.contributor.author Whittle, Andrew
dc.date.accessioned 2015-01-09T15:54:07Z
dc.date.available 2015-01-09T15:54:07Z
dc.date.issued 2012-11
dc.date.submitted 2012-10
dc.identifier.issn 0743-7463
dc.identifier.issn 1520-5827
dc.identifier.uri http://hdl.handle.net/1721.1/92762
dc.description.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. en_US
dc.description.sponsorship National Science Foundation (U.S.) (National Center for Supercomputing Applications and Texas Advanced Computing Center Grant TG-DMR100028) en_US
dc.description.sponsorship X-Shale Hub at MIT en_US
dc.description.sponsorship Singapore-MIT Alliance for Research and Technology en_US
dc.language.iso en_US
dc.publisher American Chemical Society (ACS) en_US
dc.relation.isversionof http://dx.doi.org/10.1021/la302997g en_US
dc.rights 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. en_US
dc.source Anne Graham en_US
dc.title Nano-Scale Elastic Properties Due to Montmorillonite Water Adsorption en_US
dc.title.alternative Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption en_US
dc.type Article en_US
dc.identifier.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 en_US
dc.contributor.department Massachusetts Institute of Technology. Department of Civil and Environmental Engineering en_US
dc.contributor.approver Whittle, Andrew en_US
dc.contributor.mitauthor Ebrahimi, Davoud en_US
dc.contributor.mitauthor Pellenq, Roland Jm en_US
dc.contributor.mitauthor Whittle, Andrew en_US
dc.relation.journal Langmuir en_US
dc.identifier.mitlicense PUBLISHER_POLICY en_US
dc.eprint.version Author's final manuscript en_US
dc.type.uri http://purl.org/eprint/type/JournalArticle en_US
eprint.status http://purl.org/eprint/status/PeerReviewed en_US
dspace.orderedauthors Ebrahimi, Davoud; Pellenq, Roland J.-M.; Whittle, Andrew J. en_US
dc.identifier.orcid https://orcid.org/0000-0001-5358-4140
dc.identifier.orcid https://orcid.org/0000-0001-5559-4190
dc.identifier.orcid https://orcid.org/0000-0001-9898-7023


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