in this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (cnt) are investigated. three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) cnts were chosen as the models and the different orientations of so2 molecule relative to the cnt axis were considered. the b3lyp functional within the 6-31g(d) basis...

The crystallization kinetics of an Al89La6Ni5 amorphous alloy were studied by thermal analysis. Both continuous heating and isothermal DSC traces showed that the Al89La6Ni5 amorphous alloy undergoes a two-stage crystallization process upon heating. The ®rst transformation, in which fcc-Al precipitates from the amorphous matrix, is a nucleation and three-dimensional di€usion-controlled growth pr...

A linear stability of freely propagating, adiabatic premixed flames is investigated in the context of a thermal-diffusive or constant density model, together with a simple two-step chainbranching model of the chemistry. This study considers the case of realistic, finite activation energy of the chain-branching step, and emphasis is on comparing with previous high activation energy asymptotic re...

the binding, release and oxidation of oxygen occur at the heme group iron ion. hemoglobinoxidation-reduction studies have been previously performed using spectroelectrochemistry (sec) andhave provided insight into the hemoglobin electron transfer process and more specifically, into theheme group electronic factor and subunit interaction influences. in this study, the number of fullerenecarbon a...

A series of measurements have been performed at the University of Bath to study the evolution of vacancy-type structures in silicon. Isothermal annealing performed during positron beam-based Doppler broadening measurements have yielded activation energies for vacancy cluster formation and evaporation in silicon of approximately 2.5 and 3.7 eV, respectively. The clusters, which could predominant...

Mechanochemical reactions often result in 100% yields of single products, making purifying procedures obsolete. Mechanochemistry is also a sustainable and eco-friendly method. The ever increasing interest in this method is contrasted by a lack in mechanistic understanding of the mechanochemical reactivity and selectivity. Recent in situ investigations provided direct insight into formation path...

Electrocatalysis is a promising technology for clean energy conversion. The prediction of activation energies essential reliably modeling electrocatalytic processes. Currently, compromise necessary between model complexity (electrochemical potential, electrode/electrolyte interface) and the accuracy resulting energies. We provide an overview on approaches recent advances in methods models to id...

the dual diene/1,3-dipolar character of 1-h-imidazole 3-oxide, hio 1, allows this compound toparticipate in a competitive diels-alder (da)/1,3-dipolar cycloaddition (13dc) reaction toward c=sdouble bond of the electro-deficient sulfonyl methane sfm 2. the b3lyp/6-311++g(d,p) calculatedrelative gibbs free energies indicate that among the studied 13dc and da reactions, former iscompletely preferr...

The periselectivity and chemoselectivity of the addition of transition metal oxides of the type ReO3L (L = Cl, CH3, OCH3 and Cp) to ethenone have been explored at the MO6 and B3LYP/LACVP* levels of theory. The activation barriers and reaction energies for the stepwise and concerted addition pathways involving multiple spin states have been computed. In the reaction of ReO3L (L = Cl(-), OCH3, CH...

in this study, the recycling possibility of residual oil fly ash (rofa) towards preparing activated carbon and its application in environmental remediation through adsorbing cu (ii) and pb (ii) ions from aqueous solutions were investigated. activated carbons were prepared using two different physical activation methods such as under steam flow at 950 0c, and combined steam and co2 flow at 850 0...