𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description

✍ Scribed by A.V. Egorov; A.V. Komolkin; V.I. Chizhik

Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
391 KB
Volume
89
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.

✦ Synopsis

The microst_n_mcture of lithium cation hydration shell has been studied by means of molecular dynamics simulations. The aqueous LiCI solution has been analyzed in the temperature range from -30 to 120Β°C using the SPC and ST2 water models for a set of model Lennard-Jones parameters of intermolecular potentials. The results of simulations have been compared to NMR-rclaxation data and concern the reorganization of the lithium-cation hydration shell with temperature variations. The obtained results show that it is necessary to modify the water model.

πŸ“œ SIMILAR VOLUMES

On the orientation of water molecules in
On the orientation of water molecules in the hydration shell of the ions in a MgCl2 solution
✍ Gy.I. SzΓ‘sz; W. Dietz; K. Heinzinger; G. PΓ‘linkas; T. Radnai πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 393 KB

The OIIZ~I~~IO~ of the warcr n~ol~cuics in the hqdrarron shell> of hlga and Cl-hxw been ulcubred from a molecular d) namws simukxion oi 3 I I molal MgC12 solution wnh Ihc ccnusl iorce model for wzrtcr. The results arc compxed wrth miormarion obramcd irom neutron ddirJctlon srudrcs \%rth isotopic sub

The influence of molecular dynamics on d
The influence of molecular dynamics on divertor detachment in TCV
✍ M. Wischmeier; R. A. Pitts; A. Alfier; Y. Andrebe; R. Behn; D. Coster; J. Horace πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 250 KB πŸ‘ 2 views

## Abstract If vibrationally excited molecules are discretised into individual species and proper account is taken of the toroidal geometry in simulating neutrals, some improvement can be made in simulating the anomalous detachment behaviour seen at the outer target of TCV single‐null lower L‐mode

Temperature dependence of structure and
Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics
✍ Len Herald V. Lim; Andreas B. Pribil; Andreas E. Ellmerer; Bernhard R. Randolf; πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 252 KB πŸ‘ 2 views

## Abstract Simulations using __ab initio__ quantum mechanical charge field molecular dynamics (QMCF MD) and classical molecular dynamics using two‐body and three‐body potentials were performed to investigate the hydration of the Ca^2+^ ion at different temperatures. Results from the simulations de