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

Authors
Egorov, AV Komolkin, AV Chizhik, VI
Citation
Av. Egorov et al., Influence of temperature on the microstructure of the lithium-ion hydration shell. A molecular dynamics description, J MOL LIQ, 89(1-3), 2000, pp. 47-55
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR LIQUIDS
ISSN journal
01677322 → ACNP
Volume
89
Issue
1-3
Year of publication
2000
Pages
47 - 55
Database
ISI
SICI code
0167-7322(200012)89:1-3<47:IOTOTM>2.0.ZU;2-L
Abstract
The microstructure of lithium cation hydration shell has been studied by me ans of molecular dynamics simulations. The aqueous LiCl solution has been a nalyzed in the temperature range. from -30 to 120 degreesC using the SPC an d ST2 water models for a se! of model Lennard-Jones parameters of intermole cular potentials. The results of simulations have been compared to NMR-rela xation data and concern the reorganization of the lithium-cation hydration shell with temperature variations. The obtained results show that it is nec essary to modify the water model. (C) 2000 Elsevier Science B.V. All rights reserved.