Journal of Advanced Concrete Technology
Online ISSN : 1347-3913
ISSN-L : 1346-8014
Scientific paper
Molecular Dynamics Study of Water Molecules in Interlayer of 14 Å Tobermorite
Seyoon YoonPaulo J.M. Monteiro
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2013 Volume 11 Issue 6 Pages 180-188


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.

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© 2013 by Japan Concrete Institute