Computer simulation of time correlation functions and matter transport coefficients for a model order-disorder alloy
Article Abstract:
The time-correlation functions related to the Onsager phenomenological coefficients for isothermal matter transport have been calculated by Monte Carlo simulation for a binary system with equiatomic composition. The calculations were based on the Kikuchi-Sato model of an order-disorder alloy having vacancy transport mechanism. The diagonal time-correlation functions are positive and decay monotonically to zero. They also have a long time tail. In the short-range order region the off-diagonal time-correlation function is negative. Otherwise its behavior is similar to that of the diagonal one.
Publication Name: Canadian Journal of Chemistry
Subject: Chemistry
ISSN: 0008-4042
Year: 1998
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Remarkable efficiency of iron(III) versus manganese(III) tetraphenylporphyrins as catalysts for fast and quantitative oxidation of sulfides into sulfones by hydrogen peroxide
Article Abstract:
Iron(III) tetraphenyporphyrins have remarkable efficiency as catalysts for quick oxidation of sulfides into sulfones in quantity by hydrogen peroxide when compared to manganese(III) tetraphenylporphyrins. Competition between the various oxidative pathways has been considered as has a possible mechanism for oxygen transfer to sulfides.
Publication Name: Canadian Journal of Chemistry
Subject: Chemistry
ISSN: 0008-4042
Year: 1998
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