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

Autor:	Jean-Jacques Legendre, Ludovic Mouron, Gérard Picard, Gilles Roullet
Rok vydání:	1997
Předmět:	Chemistry Consistency (statistics) General Chemical Engineering Simulated annealing Neutron diffraction Physical chemistry Thermodynamics Applied Microbiology and Biotechnology Equilibrium constant Biotechnology
Zdroj:	Computers & Chemistry. 21:431-435
ISSN:	0097-8485
DOI:	10.1016/s0097-8485(97)00023-5
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fcfb2378e171d02d903926a890bae4df https://doi.org/10.1016/s0097-8485(97)00023-5 Zobrazit plný text záznamu Full Text from ScienceDirect