Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Molecular Dynamics Simulation of Layerd Double Hydroxide (LDH) Mineral: Hydrotalcite and Water Systems
Katsuyuki KAWAMURA
ジャーナル フリー HTML

2015 年 14 巻 4 号 p. 131-138


Some clay minerals are used and expected as barrier materials for engineering and in nature. Hydrotalcite, Mg6Al2[(OH)16|CO3]4H2O and a kind of LDH (layered double hydroxides), is one of the most effective candidates for the anion adsorbents and the barrier. In this study, the behavior of hydrotalcite was investigated by means of the molecular dynamics method. Cl and I-hydrotalcite − water systems were simulated for various mineral/water ratios. The structure and dynamic properties are predicted. Water at the surface of hydrotalcite shows the electric double layer composed of Stern layer of one H2O molecular layer thickness and large self-diffusion coefficient of H2O and diffusion layer of 2.5 nm thickness at the interface.

© 2015 Society of Computer Chemistry, Japan
前の記事 次の記事