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

Akihiro Morita, Ai Koizumi, Tomonori Hirano

Research output: Contribution to journalReview articlepeer-review

Abstract

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.

Original languageEnglish
Article number39172
JournalJournal of Chemical Physics
Volume154
Issue number8
DOIs
Publication statusPublished - 2021 Feb 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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