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.
Background: A comparism study for management of deep seated small brain tumors less than 4 cm in the 3 diameters between cases managed by Brain lab navigator and those without it.
Patients and methods: We took 20 patients from the retrospecture data before the use of Navigator in our country compared with the 20 patients managed after the use of navigator in our hospital (specialized surgical hospital) in the neuro-surgical. Unit since 2002 till now. From 1/8/2002 till 31/12/2007 the study included the type of tumor & surgery & the result of surgery & time & complications ((morbidity & mortality)).
Results: There was a significant increase of the safety of surgery by using the navigator
In this work polymeric composites were done from unsaturated polyester as a matrix reinforced with glass fiber type (E-glass) with two different volume fraction 20% & 40%. Fatigue tests showed that the number of fatigue cycles to failure limit for samples reinforced with uniform (woven Roving 0-90°) E-glass fiber and random (continuous fibers) with volume fraction 40% more than that for the same samples with volume fraction 20%. Also the fatigue results showed that the uniform samples failed with fatigue cycles more than that of random.
As part of our research on efficiency improvement of PERC (Passivated Emitter Rear Solar Cell), achieving very low reflectivity values of solar cell surface is a must. One of the most advance technologies to do so is the use of advanced texturing for the front surface of the cells. This texture, also known as Black Silicon, consists of peaks and valleys of nano metric dimensions and capable of dramatically reducing the reflectance of the front surface. A reflectance around 5% was reached ,using simulation, when using a Black-Silicon texturing with height of 50nm with peak rounding of 5nm. Even though this texturing may affect other parameters such as series resistance or surface recombination, as a starting point
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A new chelating phenolic Schiff base containing phthalate imide pendant group resin was synthesized by three steps. The first step includes synthesis of 2-(4-aminobiphenyl-4-ylcarbamoyl) benzoic acid (1), Via reaction of pthalic anhydride with benzidine. In the second lines, the compound that we obtained in the first step was reacted with o-hydroxybenzaldehyde to obtain phenolic Schiff base 2-(4'-(2-hydroxybenzylideneamino) bephenyl-4-yl carbamoyl) benzoic acid (2) The third step includes prepared resin during intensification Schiff base derived with formaldehyde inan alkaline middle. Thepthale amice acid, Schiff base and resin were characterized by various instrumental techniques like FT-IR, 1HNMR ,13CNMR an
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The purpose of this research highlight the achievement of the effectiveness of small and medium enterprises dimensions and conformable to analyze the relationship between business strategies and human resources management strategies , and launched search of a dilemma thought provoking fundamental questions revolve around the search is the lack of appropriate strategies in these enterprises to help them continuity and permanence in business and markets , as these enterprises lack the human resources management strategies appropriate , as well as business strategies that make them withstand the changes in the market environment is changing and volatile . It was to
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This research studies the development and synthesis of blended nanocomposites filled with Titanium dioxide (TiO2). Blended nanocomposites based on unsaturated polyester resin (UPR) and epoxy resins were synthesized by reactive blending. The optimum quantity from nano partical of titanium dioxide was selected and different weight proportions 1%, 3%, 5%, and 7% ratios of new epoxy are blended with UPR resin. The dielectric breakdown strength and thermal conductivity properties of the blended nanocomposites were compared with those of the basis material (UPR and 3% TiO2).The results show good compatibility epoxy resins with the UPR resin on blending, dielectric breakdown strength values are higher while thermal conductivity values of
... Show MoreThis research studies the development and synthesis of blended nanocomposites filled with Titanium dioxide (TiO2). Blended nanocomposites based on unsaturated polyester resin (UPR) and epoxy resins were synthesized by reactive blending. The optimum quantity from nano partical of titanium dioxide was selected and different weight proportions 1%, 3%, 5%, and 7% ratios of new epoxy are blended with UPR resin. The dielectric breakdown strength and thermal conductivity properties of the blended nanocomposites were compared with those of the basis material (UPR and 3% TiO2).The results show good compatibility epoxy resins with the UPR resin on blending, dielectric breakdown strength values are higher while thermal conductivity values of
... Show MoreThe main goal of this paper is to study and discuss a new class of meromorphici "functions[ which are multivalent defined by [fractional calculus operators. Coefficients iestimates , radiisi of satarlikeness , convexityi and closed-to-iconvexity are studied. Also distortion iand closure theorems for the classi" , are considered.
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The advancement of cement alternatives in the construction materials industry is fundamental to sustainable development. Geopolymer is the optimal substitute for ordinary Portland cement, which produces 80% less CO2 emissions than ordinary Portland cement. Metakaolin was used as one of the raw materials in the geopolymerization process. This research examines the influence of three different percentages of sulfate (0.00038, 1.532, and 16.24) % in sand per molarity of NaOH on the compressive strength of metakaolin-based geopolymer mortar (MK-GPM). Samples were prepared with two different molarities (8M and 12M) and cured at room temperature. The best compressive strength value (56.98MPa) was recorded with 12M w
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Portland cement concrete is the most commonly used construction material in the world for decades. However, the searches in concrete technology are remaining growing to meet particular properties related to its strength, durability, and sustainability issue. Thus, several types of concrete have been developed to enhance concrete performance. Most of the modern concrete types have to contain supplementary cementitious materials (SCMs) as a partial replacement of cement. These materials are either by-products of waste such as fly ash, slag, rice husk ash, and silica fume or from a geological resource like natural pozzolans and metakaolin (MK). Ideally, the utilization of SCMs will enhance the concrete performance, minimize
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