Recent progress in simulating microscopic ion transport mechanisms at liquid-liquid interfaces
| Autor: | Ai Koizumi, Tomonori Hirano, Akihiro Morita |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
010304 chemical physics Kinetic information Ion pairing General Physics and Astronomy 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion Molecular dynamics Electron transfer Chemical physics 0103 physical sciences Molecule Liquid liquid Physical and Theoretical Chemistry Ion transporter |
| Zdroj: | The Journal of chemical physics. 154(8) |
| ISSN: | 1089-7690 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|