Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

Handle URI:
http://hdl.handle.net/10754/598878
Title:
Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite
Authors:
Yoon, Seyoon; Monteiro, Paulo J.M.
Abstract:
The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current knowledge of the refined structure. The MD simulations provide detailed information on the position and mobility of the hydrogen and oxygen of interlayer water, as well as its self-diffusion coefficient, through the interlayer of 14 Å tobermorite. Comparison of the MD simulation results at 100 and 300 K demonstrates that water molecules in the interlayer maintain their structure but change their mobility. The dominant configuration and self-diffusion coefficient of interlayer water are obtained in this study. Copyright © 2013 Japan Concrete Institute.
Publisher:
Japan Concrete Institute
Journal:
Journal of Advanced Concrete Technology
KAUST Grant Number:
KUS-11-004021
Issue Date:
2013
DOI:
10.3151/jact.11.180
Type:
Article
ISSN:
1346-8014; 1347-3913
Sponsors:
This publication was based on work supported in part by Award No. KUS-11-004021, made by King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorYoon, Seyoonen
dc.contributor.authorMonteiro, Paulo J.M.en
dc.date.accessioned2016-02-25T13:42:56Zen
dc.date.available2016-02-25T13:42:56Zen
dc.date.issued2013en
dc.identifier.issn1346-8014en
dc.identifier.issn1347-3913en
dc.identifier.doi10.3151/jact.11.180en
dc.identifier.urihttp://hdl.handle.net/10754/598878en
dc.description.abstractThe molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current knowledge of the refined structure. The MD simulations provide detailed information on the position and mobility of the hydrogen and oxygen of interlayer water, as well as its self-diffusion coefficient, through the interlayer of 14 Å tobermorite. Comparison of the MD simulation results at 100 and 300 K demonstrates that water molecules in the interlayer maintain their structure but change their mobility. The dominant configuration and self-diffusion coefficient of interlayer water are obtained in this study. Copyright © 2013 Japan Concrete Institute.en
dc.description.sponsorshipThis publication was based on work supported in part by Award No. KUS-11-004021, made by King Abdullah University of Science and Technology (KAUST).en
dc.publisherJapan Concrete Instituteen
dc.titleMolecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermoriteen
dc.typeArticleen
dc.identifier.journalJournal of Advanced Concrete Technologyen
dc.contributor.institutionUC Berkeley, Berkeley, United Statesen
kaust.grant.numberKUS-11-004021en
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