Abstract
Molecular mechanics calculations and computer graphics are made in order to model the interactions between a number of helix-structured polyethers and a Li ion. The structures of the helix and double-helix polyethers were optimized by minimizing the intra-molecular and intermolecular energies. The interactions potentials between the Li ion and the optimized helix-structured polyether were determined by translating the Li ion through the helix along the x-axis in steps of 0.1 Å. This is only preliminary research relating to the use of molecular modelling in a study of the electric conduction properties of polyether-salt systems. Even this static model, however, can provide an explanation as to why some polyether-salt systems conduct electricity better than others.
| Original language | English |
|---|---|
| Pages (from-to) | 151-158 |
| Number of pages | 8 |
| Journal | Solid State Ionics |
| Volume | 39 |
| Issue number | 3-4 |
| DOIs | |
| Publication status | Published - 1990 |
| MoE publication type | A1 Journal article-refereed |
Fingerprint
Dive into the research topics of 'Conformational analysis of some ion-conducting helix polyethers by molecular modelling'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver