4-4 マグネタイト-水溶媒界面におけるイオン移動の自由エネルギー分布(セッション4:OS1-1 マルチスケール・シミュレーションとナノ計測)

概要

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In the present paper, we investigated mass transfer characteristics of Fe^<2+> ions over the magnetite (Fe_3O_4) substrate/water solvent interface by using the molecular dynamics simulations. In addition to the transfer perpendicular to the interface, that along the interface has to be elucidated in order to understand the precise transport properties and diffusion process of ions in the vicinity of the interface with complicated surface structure. Therefore, we here evaluated two-dimensional free energy surface along the interface according to the ion translation with umbrella sampling/WHAM (weighted histogram analysis method) technique. Additionally, actual ion trajectories adjacent to the interface were traced to compare those with the probable transport paths predicted from the free energy surface. As a result, it was found that the free energy surface is significantly influenced by the surface charge distribution of the magnetite surface, and the trajectories show a good correlation with the free energy profiles.
2011-09-25