COMPUTATIONAL EVIDENCE OF COMPLEXES IN STRUCTURAL MODELS OF MELTS DERIVING FROM NEUTRON-DIFFRACTION DATA

Authors
MOURON L ROULLET G LEGENDRE JJ PICARD G
Citation
L. Mouron et al., COMPUTATIONAL EVIDENCE OF COMPLEXES IN STRUCTURAL MODELS OF MELTS DERIVING FROM NEUTRON-DIFFRACTION DATA, Computers & chemistry, 21(6), 1997, pp. 431-435
Citations number
46
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
21
Issue
6
Year of publication
1997
Pages
431 - 435
Database
ISI
SICI code
0097-8485(1997)21:6<431:CEOCIS>2.0.ZU;2-A
Abstract
A new method for determining the concentration of complexes in melts i s described. It is based on the analysis of structural models obtained from neutron diffraction data using a simulated annealing procedure. The consistency of the method has been checked and the equilibrium con stants of some reactions have been estimated for the first time. (C) 1 998 Elsevier Science Ltd.