Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite
KAUST Grant NumberKUS-11-004021
Permanent link to this recordhttp://hdl.handle.net/10754/598878
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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.
SponsorsThis publication was based on work supported in part by Award No. KUS-11-004021, made by King Abdullah University of Science and Technology (KAUST).
PublisherJapan Concrete Institute