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Journal Articles

Effect of interlayer cations on montmorillonite swelling; Comparison between molecular dynamic simulations and experiments

Yotsuji, Kenji*; Tachi, Yukio; Sakuma, Hiroshi*; Kawamura, Katsuyuki*

Applied Clay Science, 204, p.106034_1 - 106034_13, 2021/04

https://doi.org/10.1016/j.clay.2021.106034

Times Cited Count：61 Percentile：99.73(Chemistry, Physical)

Journal Articles

Stability of montmorillonite edge faces studied using first-principles calculations

Sakuma, Hiroshi*; Tachi, Yukio; Yotsuji, Kenji; Suehara, Shigeru*; Arima, Tatsumi*; Fujii, Naoki*; Kawamura, Katsuyuki*; Honda, Akira

Clays and Clay Minerals, 65(4), p.252 - 272, 2017/08

https://doi.org/10.1346/CCMN.2017.064062

Times Cited Count：2 Percentile：16.51(Chemistry, Physical)

Structure and stability of montmorillonite edge faces (110), (010), (100), and (130) of the layer charges y = 0.5 and 0.33 are investigated by the first-principles electronic calculations based on the density functional theory. Stacking and single layer models are tested for understanding the effect of stacking on the stability of montmorillonite edge faces. Most stacking layers stabilize the edge faces by making hydrogen bonds between the layers; therefore, the surface energy of stacking layers is reduced rather than the single layer model. This indicates that the surface energy of edge faces should be estimated depending on the swelling conditions. Lowest surface energies of (010) and (130) edge faces were realized by the presence of Mg ions on the edge faces. These edge faces have a strong adsorption site for cations due to local negative charge of the edges.

Journal Articles

First principles molecular dynamics study of interlayer water and cations in vermiculite

Ikeda, Takashi

Clay Science, 18(2), p.23 - 31, 2014/06

https://doi.org/10.11362/jcssjclayscience.18.2_23

To clarify possible origins of irreversible adsorption exhibited by cesium on clay minerals, we performed FPMD simulations for vermiculite including water molecules along with Mg $^{2+}$ , K $^{+}$ , and Cs $^{+}$ in its interlayers. Our close examination on the structural and dynamical properties of interlayer water included together with the cations shows that Mg $^{2+}$ and Cs $^{+}$ form respectively outer- and inner-sphere surface complexes in the interlayers, while K $^{+}$ forms both types. The structure of electric double layers formed in the interlayers is found to depend significantly on the type of surface complexes of interlayer cations. The reorientational motions of H $_{2}$ O are suggested to be enhanced by Cs $^{+}$ in contrast to a minor influence of Mg $^{2+}$ and K $^{+}$ . Our observed enhanced diffusion of interlayer H $_{2}$ O along with their rapid reorientation indicates that Cs $^{+}$ ions work as structure-breaking ions even in confined 2-dimensional interlayers.