Molecular Dynamics Study of Water Molecules in Interlayer of 14 Å Tobermorite

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概要

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• 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.

著者

• Monteiro Paulo

  Departamento De Tecnologia De Alimentos Universidade Federal De Vicosa (ufv)

• Monteiro Paulo

  Department of Civil and Environmental Engineering, University of California, Berkeley, California USA.

• Yoon Seyoon

  Department of Civil and Environmental Engineering, University of California, Berkeley, California USA.

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• Molecular Dynamics Study of Water Molecules in Interlayer of 14 Å Tobermorite

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