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.
In this study the thermal conductivity of the epoxy composites were characterized as function of volume fraction, particle size of fillers and the time of immersion(30,60,90)days in water .Composites plates were prepared by incorporating (bi-directional) (0º-90º) glass fiber and silicon carbide (SiC) particles of (0.1,0.5,1)mm as particle size at (10%,20%,30%,40%) percent volume in epoxy matrix.
The composites shows slightly increase of the thermal conductivity with increasing volume fraction, particle size and increase with increasing the days of immersion in water. The maximum thermal conductivity (0.51W/m.K) was obtained before the immersion in water at 90 days for epoxy reinforcement by bi-directional glass fiber and SiC particl
Surrealism is a twentieth-century literary and artistic movement oriented toward the liberation of the mind. Surrealism is a reaction to the philosophy of rationalism which was believed to be the cause of the disaster of World War I. It emphasizes the expression of the imagination as revealed in dreams and presented without conscious control, the unexpected juxtapositions of objects, the withdrawal of the self, and the exploitation of chance effects.
Surrealism began in Paris in the early 1920s, as Europe emerged from the devastation of World War I. A group of writers, artists, and filmmakers, led by the poet André Breton, adopted the word surréaliste (meaning, roughly, "super-real") as a label for their artistic activities. Influen
This paper presents the Taguchi approach for optimization of hardness for shape memory alloy (Cu-Al-Ni) . The influence of powder metallurgy parameters on hardness has been investigated. Taguchi technique and ANOVA were used for analysis. Nine experimental runs based on Taguchi’s L9 orthogonal array were performed (OA),for two parameters was study (Pressure and sintering temperature) for three different levels (300 ,500 and 700) MPa ,(700 ,800 and 900)oC respectively . Main effect, signal-to-noise (S/N) ratio was study, and analysis of variance (ANOVA) using to investigate the micro-hardness characteristics of the shape memory alloy .after application the result of study shown the hei
... Show MoreAbstract:In this research we prepared nanofibers by electrospinning from poly (Vinyl Alcohol) / TiO2. The spectrum of the solution (Emission) was studied at 772 nm. Several process parameter were Investigated as concentration of PVA, the effect of distance from nozzle tip to the grounded collector (gap distance), and final the effect of high voltage. We find the optimum condition to prepare a narrow nanofibers is at concentration of PVA 16gm, the fiber has 20nm diameter.
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Background: Temporomandibular joint (TMJ) is a compound articulation formed from the articular surfaces of the temporal bone and the mandibular condyle.CBCT imaging of TMJ is that it allows accurate measurements of the volume and surface of the condyle. The aim of the study is to assess the sagittal position of mandibular condyle in patients with temporomandibulardysfunction using Cone Beam Computed Tomography in centric occlusion. Materials and Methods: CBCT images for all patients were obtained in an upright position using New Tom Giano CBCT with different field of view (11 x 8), (11 x 5), and (8 x 8) and exposure factors was changed accordingly using NNT version 5.1 software for sagittal reconstruction, anterior, superior and posterior
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This study focuses on the writing skill which is a social act .Students need to express
themselves in writing, but students of History and Geography departments are poor in
writing. This study aims at identifying and classifying the errors committed by the
students, and then giving remedies.
Writing can be considered as a channel or as a goal of language learning.
Students learn to write in a foreign language. Writing as a goal basically focuses on
the development of writing skills to fulfill such purposes as note-taking, summarizing,
narrating, reporting and replying required for various real-life situation
(Mechalakelli,2007)
Students at Departments of Geography and History study English as a part of
their
The substrate's nature plays an important role in the characteristics of semiconductor films because of the thermal and lattice mismatching between the film and the substrate. In this study, tin sulfide (SnS) nanostructured thin films were grown on different substrates (polyester, glass, and silicon) using a simple and low-cost chemical bath deposition technique. The structural, morphological, and optical properties of the grown thin films were investigated using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), and ultraviolet-visible-near infrared (UV-Vis-NIR) spectroscopy. The XRD and FESEM results of the prepared films revealed that each film is polycrystalline and exhibits both orthorhombic and cubic stru
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Liquid – liquid interface reaction is the method for
preparation nanoparticles (NP'S) which depend on the super
saturation of ions that provide by using the system that consist from
toluene and water, the first one is above the second to obtain
nanoparticles (NP's) CdS at the interface separated between these
two immiscible liquid. The structure properties were characterized by
XRD-diffraction and transmission electron microscopy.
The crystalline size estimate from X-ray diffraction pattern
using Scherer equation to be about 7nm,and by TEM analysis give us
that ananosize is about 5 nm which give a strong comparable with
Bohr radius. Photoluminescence analysis give two emission peak,
the first one around
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The present study aimed to investigate the histological, enzyme histochemical changes and liver function effects of Maxxthor insecticide on albino rats in liver. The experiment included 20 rat which were divided into four groups, the first group 5 rats were considered the control animals and the others were divided equally into three groups with a dose of 0.01, 0.1and 1 mg / kg of body weight, respectively for a period 40 days. The animals given each 48 hours via oral route Maxxthor by tube dosage after dissolved with distilled water. Microscopic examination of liver showed inflammatory cell aggregation around vessels, congestion and dilation of sinusoids hepatocytes hypertrophy with severs inflammatory cells infiltration, kupffer cells pro
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