Journal of Advanced Concrete Technology
Online ISSN : 1347-3913
ISSN-L : 1346-8014
Volume 11, Issue 6
Displaying 1-1 of 1 articles from this issue
Scientific paper
  • Seyoon Yoon, Paulo J.M. Monteiro
    2013 Volume 11 Issue 6 Pages 180-188
    Published: June 14, 2013
    Released on J-STAGE: June 15, 2013
    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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