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.

Canada, Usage, Materials science, Chemistry, Physical and theoretical, Physical chemistry, Diffusion, Diffusion (Physics), Statistical mechanics, Transport theory, Monte Carlo method, Monte Carlo methods

---

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.

Observations, Oxidation-reduction reaction, Oxidation-reduction reactions, Hydrogen peroxide, Sulfides, Porphyrins, Catalysis, Organosulfur compounds, Organic sulfur compounds, Iron catalysts

---

Similar abstracts:

• Abstracts: Advanced solid-state NMR methods for the elucidation of structure and dynamics of molecular, macromolecular, and supramolecular systems
• Abstracts: Total synthesis of bioactive marine macrolides. Translation and protein synthesis: Macrolides. Advances in total synthesis of biologically important marine macrolides
• Abstracts: Electrochemical study of the pore structure of sandstone and similar media

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.