Molecular Simulation for Flexibility of Single Clay Layer.

概要

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Molecular dynamics (MD) simulations have been performed to investigate the elasticproperties 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 aor 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.
日本粘土学会の論文