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Computational evidence of complexes in structural models of melts deriving from neutron diffraction data

Authors
Journal
Computers & Chemistry
0097-8485
Publisher
Elsevier
Publication Date
Volume
21
Issue
6
Identifiers
DOI: 10.1016/s0097-8485(97)00023-5

Abstract

Abstract A new method for determining the concentration of complexes in melts is 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 constants of some reactions have been estimated for the first time.

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