Molecular simulation for flexibility of a single clay layer

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Authors:Sato, Hisako; Tsuchiya, Taku; Kawamura, Katsuyuki
Author Affiliations:Primary:
Tokyo Institute of Technology, Earth and Planetary Sciences, Tokyo, Japan
Volume Title:Nendo Kagaku Journal of the Clay Science Society of Japan
Source:Nendo Kagaku = Journal of the Clay Science Society of Japan, 41(4), p.190-195. Publisher: Nippon Nendo Gakkai = The Clay Science Society of Japan, Tokyo, Japan. ISSN: 0470-6455
Publication Date:2002
Note:In Japanese with English summary. 18 refs.; illus., incl. 1 table
Summary:Molecular dynamics (MD) simulations have been performed to investigate the elastic properties of a single layer of beidellite. NVT or NPT ensemble is selected at 300 K in which N (number of atoms in a basic cell), T (temperature) and V (volume of the basic cell) or P (pressure) are kept constant, respectively. The total freedom of atomic motions was allowed by applying the atom-atom pair interaction model. The size of a single clay layer was reduced gradually along either the a or b-axis to the final contraction of 0-45% in the MD simulations. It has been observed that a single clay layer takes a curved form under such external force. The effect of water molecules existing around a clay layer was investigated under the same conditions.
Sections:Clay minerals; Crystal structure
Subsections:Specific structures: silicates; Techniques; structure; properties
Mineral Groups:Sheet silicates
Subjects:Beidellite; Chemical properties; Clay mineralogy; Clay minerals; Crystal chemistry; Experimental studies; Geochemistry; Molecular structure; Sheet silicates; Silicates; Simulation; Single layer
Abstract Numbers:04M/3416
Record ID:2003036843
Copyright Information:GeoRef, Copyright 2019 American Geosciences Institute.
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