title: Hydration structure of Y3+ and La3+ compared: an application of metadynamics.
abstract: 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 chloroaqua complexes are successfully generated within the time scale 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.
authors.affiliation: Department of Materials Science, Japan Atomic Energy Research Institute (JAERI), Tokai-mura, Naka-gun, Ibaraki, Japan. tikeda@popx.tokai.jaeri.go.jp
authors.forename: Takashi
authors.initials: T
authors.lastname: Ikeda
authors.forename: Masaru
authors.initials: M
authors.lastname: Hirata
authors.forename: Takaumi
authors.initials: T
authors.lastname: Kimura