Molecular dynamics simulation of ionic conductivity in the fluoride-perovskite KCaF3
β Scribed by R.E. Boyett; M.G. Ford; P.A. Cox
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 684 KB
- Volume
- 81
- Category
- Article
- ISSN
- 0167-2738
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A molecular dynamics simulation study is performed on the 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIMPF 6 ), 1-ethyl-3methylimidazolium hexa fluorophosphate (EMIMPF 6 ), and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF 4 ). Self-diffusion coefficients are computed at temperatures
A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydrati