Molecular dynamics study of ionic aggregation in molten SmCl3-NaCl system

Authors
Iwadate, Y Yamoto, H Fukushima, K Takagi, R
Citation
Y. Iwadate et al., Molecular dynamics study of ionic aggregation in molten SmCl3-NaCl system, J MOL LIQ, 83(1-3), 1999, pp. 41-49
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR LIQUIDS
ISSN journal
01677322 → ACNP
Volume
83
Issue
1-3
Year of publication
1999
Pages
41 - 49
Database
ISI
SICI code
0167-7322(199912)83:1-3<41:MDSOIA>2.0.ZU;2-6
Abstract
The short range structure of molten SmCl3-NaCl system at different composit ions and temperatures was studied by the conventional molecular dynamics si mulation (MD). According to this work, the octahedral SmCl63- complex anion s were found to exist indeed not only in the pure melt but also in the whol e mixture melts, and the ionic arrangements were deduced from the analyses of pair correlation functions and running coordination numbers. (C) 1999 El sevier Science B.V. All rights reserved.