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Journal Articles

Characterization of adsorbed alkali metal ions in 2:1 type clay minerals from first-principles metadynamics

Ikeda, Takashi; Suzuki, Shinichi; Yaita, Tsuyoshi

Journal of Physical Chemistry A, 119(30), p.8369 - 8375, 2015/07

https://doi.org/10.1021/acs.jpca.5b05934
 Times Cited Count：21 Percentile：65.95(Chemistry, Physical)

Adsorption states of alkali metal ions in three kinds of 2:1 type clay minerals are systematically investigated via first-principles-based metadynamics. Our reconstructed free energy surfaces in a two dimensional space of coordination numbers specifically employed as collective variables for describing the interlayer cations show that an inner-sphere (IS) complex is preferentially formed for Cs$$^{+}$$ in the 2:1 type trioctahedral clay minerals with saponitelike compositions, where lighter alkali ions show a tendency to form an outer-sphere one instead. The strong preference for an IS complex observed for Cs$$^{+}$$ is found to result partially from the capability of recognizing selectively Cs$$^{+}$$ ions at basal O atoms with the Lewis basicity significantly enhanced by the isomorphic substitution in tetrahedral sheets.

Journal Articles

Hydration structure of Y$$^{3+}$$ and La$$^{3+}$$ compared; An Application of metadynamics

Ikeda, Takashi; Hirata, Masaru; Kimura, Takaumi

Journal of Chemical Physics, 122(24), p.244507_1 - 244507_5, 2005/06

https://doi.org/10.1063/1.1940029
 Times Cited Count：49 Percentile：83.3(Chemistry, Physical)

We studied the hydration structures of Y$$^{3+}$$ and La$$^{3+}$$ in aqueous solutions by applying the metadynamics method recently introduced as a tool to explore reaction pathways based on the Car-Parrinello molecular dynamics. By employing the metal-water oxygen coordination number as a collective variable of the metadynamics a couple of aqua and chloro-aqua complexes are successfully generated within the time scales of 10 ps. The reconstructed free energy surface captures the characteristics of the hydration of the light and heavy trivalent rare-earth ions. The present study demonstrates that the metadynamics based on the Car-Parrinello molecular dynamics is a promising tool for exploring the free energy surface of complicated systems such as solutions.

Oral presentation

Characterization of adsorbed alkali metal ions in clay minerals from first principles

Ikeda, Takashi

no journal, , 

no abstracts in English

Oral presentation

First principles molecular dynamics study of interlayer water and cations in weathered biotite

Ikeda, Takashi

no journal, , 

no abstracts in English

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