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
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.