Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The shoulder and hip joints though essentially both are ball and socket joints, show structural variability to serve functional needs.
This study aims at revealing some of the structural and functional properties of each of the two joints regarding the factors that contribute to the stability of any joint in the body, namely: bone, ligament, and muscle.
Women issues occupy an important place in international and development projects and programs. This is one of the goals of 21 Century announced during universal summit conference in 2000. The goals are : teaching children, reducing the average of the dead, in addition to the main goal which is reducing the poor level in 2015.
The increasing number of countries that adopt democratic policies, economic freedom and openness lead to heighten and develop the role of women in different ways. As a result, many feminism journals have appeared. Since journals help people to make decisions about public issues as well as acquiring new knowledge, it stimulates women to make decisions.
Feminism journalism takes a new trend. It has become specia
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The diesel oil type S-3 specified for diesel engine has limited the suitability for diesel trucks for 8000 km, but didn't clarify its suitability if used in tractor engines.It is known that the work style of farm tractor differs from that of other vehicles where tractors are used for all the activities in sever conditions and under the complete usage of the available power and capability, so there is no sign or indication of the usage period of this oil in tractor's engine. The oil has been used on Cirta C6806 tractors. The manual book of the tractor's engine, Deutz recommends changing the oil every 100 hrs. Therefore the main goal of this research is to give the recommended working hours for S-3 diesel oil when used in farm tractor engines
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Abstract : Silicone elastomer is widely used as the material of choice for fabricating maxillofacial prosthesis. However, silicone properties are far from ideal; low tear strength, low tensile strength and insufficient elasticity are the most undesirable properties. The purpose of this study was to evaluate the effect of addition of nano SiO2filler on tear strength, tensile strength, elongation at break, hardness and color of Cosmesil M-511 HTV maxillofacial silicone elastomer. Nano SiO2was added to the silicone base in concentrations of 4%, 5% and 6% by weight. Silicone with 0% nano filler served as a control. Tear test was done according to ISO 34-1. Tensile and elongation test was done according to ISO 37. Shore A hardness test was done
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The first aim of this paper was to evaluate the push-out bond strength of the gutta-percha coating of Thermafil and GuttaCore and compare it with that of gutta-percha used to coat an experimental hydroxyapatite/polyethylene (HA/PE) obturator. The second aim was to assess the thickness of gutta-percha around the carriers of GuttaCore and HA/PE obturators using microcomputed tomography (
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Many extracted material were used as mouthwash to settle different kinds of oral fungi and bacteria. In this study an extractive of Cyperus rotundus plant E.C.R. which is very active as a mouthwash, was used in concentration range (10-25) ppm in artificial saliva at pH=6.4 and temperature range (288-318) K, to study it’s inhibitory effect on the corrosion of dental amalgam. Potentiostatic and cyclic polarization were used to follow this study. The presence of E.C.R. lead to shift the corrosion potential to the active direction and decreased the corrosion rate to about 98.87%, the inhibition action of E.C.R. resulting from the adsorption of C.R.E. layer between amalgam and saliva as FTIR spectrums shows, where the variety of FTIR adsorptio
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The current study was designed to investigate the presence of aflatoxin M1 in 25 samples of pasteurized canned milk which collected randomly from some Iraqi local markets using ELISA technique. Aflatoxin M1 was present in 21 samples, the concentration of aflatoxin M1 ranged from (0.25-50 ppb). UV radiation (365nm wave length) was used for detoxification of aflatoxin M1 (sample with highest concentration /50 ppb of aflatoxin M1 in two different volumes ((25 & 50 ml)) for two different time (15 & 30 min) and 30, 60, 90 cm distance between lamp and milk layer were used for this purpose). Results showed that distance between lamp and milk layer was the most effective parameter in reduction of aflatoxin M1, and whenever the distance increase the
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