The problems involved in calculating correlation factors for diffusion in dilute alloys can be contrasted to those arising in concentrated solid solutions. As one moves from the pure element to the dilute alloy to the concentrated alloy, the calculation becomes progressively more difficult. Because of the complex atom configurations which can occur in concentrated alloys, it usually is not poss...

The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is calle...

In this study, the crystallization behavior of melt-spun Al87Ni10La3 amorphous phase was investigated by using X-ray diffraction and non-isothermal differential thermal analysis techniques. The results demonstrated that the amorphous phase exhibited two-stage crystallization on heating, i.e., at first step the amorphous phase transforms into α-Al phase and at second step Al11La3 and Al3Ni inter...

Proton transfer (PT) and methyl group transfer (MGT) occurring in small biomimetic systems, Formamide-Formamidic acid (FA-FI), and N-formyl-N-methylformamide-(E)-methyl N-formylformimidate (NMFA-NMFI) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the ONIOM approach. It is shown that PT reaction is disfavoured in single-walled ...

The molecular properties known to play an essential role in drug-receptor interaction of substructures models of bioactive molecules have been studied using chemical quantum calculations. 1,4-diformyl-piperazine and 1,4-dithionyl-piperazine have been used as models to probe conformational behaviors and some electronic properties of substructure of some tri-substituted piperazine showing dual an...

Two different possible mechanisms of water gas shift reaction including formate and redox mechanisms on the Ag5 cluster were investigated using DFT computations. All the elementary steps involved in both mechanisms were considered. It was observed that dissociation of H2Oads and OHads, as well as formation of CO2(ads), required activation e...

the kinetics of iodination of the phenol and substituted phenols using pyridiniumiodochloride in methanol has been studied under varying conditions. the rates show first orderkinetics each in pyridinium iodochloride and phenols. the rates of reactions are measured atdifferent temperature and activation parameters for all phenols computed. hammett plot is foundto be valid and the corrletion betw...

Cotton fibres were subjected to cleaning process and then characterized for maturity. Decrystallisation and swelling processes with caustic soda, ethanol, propan-2-ol and Trichloroethene on the native fibres were carried out. The effects of these on the strength and moisture regain were investigated. The activation energies of the dyeings were also analysed with Durazol Scarlet Red 4 BAS. The r...