Hydration structure of Y3+ and La3+ compared:: An application of metadynamics -: art. no. 244507

被引：51

作者：

Ikeda, T ^{[1
]}

Hirata, M ^{[1
]}

Kimura, T ^{[1
]}

机构：

[1] Japan Atom Energy Res Inst, Dept Mat Sci, Tokai, Ibaraki 3191195, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 24期

关键词：

D O I：

10.1063/1.1940029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We studied the hydration structures of Y3+ and La3+ 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. (c) 2005 American Institute of Physics.

引用

页数：5

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