Recent progress in simulating microscopic ion transport mechanisms at liquid-liquid interfaces

Akihiro Morita, Ai Koizumi, Tomonori Hirano

研究成果: Review article査読

3 被引用数 (Scopus)

抄録

Transport of ions through liquid-liquid interfaces is of fundamental importance to a wide variety of applications. However, since it is quite challenging for experimentalists to directly and selectively observe molecules at the interfaces, microscopic mechanisms of ion transport have been largely presumed from kinetic information. This Perspective illustrates recent examples that molecular dynamics simulations with proper free energy surfaces clarified mechanistic pictures of ion transport. The key is a proper choice of coordinates and defining/calculating free energy surfaces in multidimensional space. Once the free energy surfaces for realistic systems are available, they naturally provide new insight into the ion transport in unprecedented details, including water finger, transient ion pairing, and electron transfer.

本文言語English
論文番号39172
ジャーナルJournal of Chemical Physics
154
8
DOI
出版ステータスPublished - 2021 2 28

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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