Thermally activated reaction–diffusion-controlled chemical bulk reactions of gases and solids

Thermally activated methyl and t-butyl group reorientation in solids.

Bulk Nanocomposites Produced by Thermally Activated Severe Plastic Deformation

In this paper, several versions of extrusion processes were used to provide severe plastic deformation for grain refinement (with a modified ECAE extrusion) and for grain/fiber alignment (with straight extrusion). The process was performed at elevated temperatures to reduce extrusion pressure, and in order to increase strength and avoid grain growth secondary phases were added or insitu formed....

Communications: Ab initio dynamics of rare thermally activated reactions.

We introduce a framework to investigate ab initio the dynamics of rare thermally activated reactions, which cannot be studied using the existing techniques. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear degrees of freedom are coupled to a thermal bath, through a classical Langevin equation. This method is...

The Kinetics of Chemical Reactions: Single-molecule versus “bulk” View

Chemistry is a discipline that studies how molecules convert into one another. A chemical reaction can involve several different molecules. For example, a molecule of sodium chloride can fall apart (i.e., dissociate) into the sodium and chlorine atoms. The simplest possible chemical reaction involves conversion of some molecule A into a different form B. To describe this reaction, we write the ...

Solvent-Free Multicomponent Reactions of Dithiocarbamates, Activated Acetylenes and Isocyanides

An efficient method to synthesis the 2H-pyrans using three component reactions of dithiocarbamats, activated acetylenes and isocyanides in water as the solvent is described. In these reactions, synthesis of 2H-pyrans is possible based on the one-pot reaction and without using any catalyst. The mild reaction conditions and high yields of the products exhibit synthetic advantage of these methods.