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.
Iodide آ in samples آ containing آ magnesium آ fluoride آ was آ determinedآ آ by using iodide selective آ electrode. آ Detecting آ the limit for iodide determination
was around آ 5x1 oآ·5آ آ M with a standard آ deviation آ ranged آ from آ آ± 0.3 to آ± 0.6.
Quantitativeآ آ methodsآ آ including; standard آ additionآ آ method, آ Potentiometric
titration آ by using a Gran plot paper for an equivalent آ point determination and a آ directآ آ methodآ&n
... Show MoreBreast mass is by far the most important clinical problem that concerns the breast today. This study was carried out to evaluate diode laser as a cutting tool in breast mass excision and as a hemostatic tool for coagulation during surgery. Using 810 nm diode laser with optical fiber 600μm in diameter of conical tip, udder (cow's breast) tissue, and three female patients (mean age of 35.5 y with clinically palpable breast mass) had been used in this study. The patients were followed up regularly postoperatively. In preliminary work on udder tissue, the power needed for cutting and excision was 15W (power density= 5.3 kW/cm2). The time consumed for excision of a piece of udder tissue, 40×10×3 mm in dimensions was 5 min. The depth range
... Show MoreIn this study the design and installation of evaporative air cooler was carried out using completely outdoor air (fresh air) according to two stage evaporative cooling principle. The laboratory equipment was installed by designing and manufacturing a cross flow plate heat exchanger, where aluminum plates used for this purpose with dimensions (50 × 30 × 40 cm). The surfaces of heat exchanger were covered by sawdust from wetted channels side, to increase the percentage of wetting these surfaces and hence improve the performance and efficiency of air cooler.
An experimental study was carried out to estimate the performance of cooling system, where som
... Show MorePyogenic granuloma is one of the inflammatory hyperplasia seen in the oral cavity. The
present study included 10 patients with pyogenic granuloma, involving 4 males and 6 females with 1:1.5
male to female ratio. Patient ages ranged from 5 to 85 years (mean, 30 years) and half of the lesions had
pedunculated base, with surface ulceration in 10% of cases. Treatment consisted of resection, using 810
nm diode lasers. Eight patients were anesthetized during the surgical operation by local infiltration of
anesthesia. Only three patients reported mild post-operative pain within the first 24 hours of the healing
period. During the surgical operation there was no significant bleeding so clear surgical field. There was
no blee
Pyogenic granuloma is one of the inflammatory hyperplasia seen in the oral cavity. The
present study included 10 patients with pyogenic granuloma, involving 4 males and 6 females with 1:1.5
male to female ratio. Patient ages ranged from 5 to 85 years (mean, 30 years) and half of the lesions had
pedunculated base, with surface ulceration in 10% of cases. Treatment consisted of resection, using 810
nm diode lasers. Eight patients were anesthetized during the surgical operation by local infiltration of
anesthesia. Only three patients reported mild post-operative pain within the first 24 hours of the healing
period. During the surgical operation there was no significant bleeding so clear surgical field. There was
no blee
This research studies the effect of adding five different percentages of polymer (2, 4, 6, 8, and 10% of cement weight) on cement mortar's fresh and hardened properties, which was cured at laboratory temperature for 7, 14, and 28 days. Workability increases with increasing polymer. The workability value was lowest (25.6 and 29.4) % in mixtures containing 2% and 4% of (SBR). Increasing polymer ratios significantly decreased mechanical properties (compressive and flexural strength). Therefore, the best results were at 2% SBR and 4% SBR at 28 days of age. An inverse relationship was recorded between the increase in SBR ratios and polymer-modified cement mortar's compressive and flexural strength values. In general, the high
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—Medical images have recently played a significant role in the diagnosis and detection of various diseases. Medical imaging can provide a means of direct visualization to observe through the human body and notice the small anatomical change and biological processes associated by different biological and physical parameters. To achieve a more accurate and reliable diagnosis, nowadays, varieties of computer aided detection (CAD) and computer-aided diagnosis (CADx) approaches have been established to help interpretation of the medical images. The CAD has become among the many major research subjects in diagnostic radiology and medical imaging. In this work we study the improvement in accuracy of detection of CAD system when comb
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