We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Liquid Structures and Ion Dynamics of Ionic Liquids Viewed from Intermolecular Interactions.
- Authors
Tsuzuki, Seiji; Shinoda, Wataru
- Abstract
The elucidation of the factors determining liquid structures and transport properties of ionic liquids is important for the design and development of ionic liquid electrolytes. This personal account introduces the importance of computational methods for studying ionic liquids. Molecular dynamics simulations provide detailed information on liquid structures of ionic liquid such as the structures of solvated cation complexes in equimolar mixtures of glymes and Li[TFSA] and the effects of the charges of electrode on liquid structure near the electrode. Ab initio calculations reveal that the magnitude of the attraction between ions and conformational flexibility ions play important roles in determining transport properties of ionic liquids. First principle molecular dynamics simulations elucidate why solvated cation complex is stable in the equimolar mixtures, although the Li+‐[TFSA]− interaction is greater than Li+‐glyme interaction.
- Subjects
INTERMOLECULAR interactions; IONIC liquids; IONIC structure; SOLVATION; AB-initio calculations; MOLECULAR dynamics
- Publication
Chemical Record, 2023, Vol 23, Issue 8, p1
- ISSN
1527-8999
- Publication type
Article
- DOI
10.1002/tcr.202200272