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: The incidence of maternal mortality in
placenta previa accrete is 7%,and its preoperative
diagnosis is of a great value.
Objective: to evaluate the efficacy of transabdominal
color Doppler ultrasound in diagnosing placenta
previa accreta and inccreta. Color Doppler imaging
criteria used in: includes diffuse parenchymal
placental lacunar flow, focal intra parenchymal
placental lacunar flow and bladder uterine serosa
interphase hyper-vascularity.
Design: Prospective study on patients from
January2007 to January 2008.
Patients and method: 48patients with one caesarean
section or more and with persistent anterior placenta
previa diagnosed by transabdominal ultrasound were
examined by c
In this paper, Bayes estimators of Poisson distribution have been derived by using two loss functions: the squared error loss function and the proposed exponential loss function in this study, based on different priors classified as the two different informative prior distributions represented by erlang and inverse levy prior distributions and non-informative prior for the shape parameter of Poisson distribution. The maximum likelihood estimator (MLE) of the Poisson distribution has also been derived. A simulation study has been fulfilled to compare the accuracy of the Bayes estimates with the corresponding maximum likelihood estimate (MLE) of the Poisson distribution based on the root mean squared error (RMSE) for different cases of the
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The electrical properties of pure NiO and NiO:Au Films which are
deposited on glass substrate with various dopant concentrations
(1wt.%, 2wt%, 3wt.% and 4wt.%) at room temperature 450 Co
annealing temperature will be presented. The results of the hall effect
showed that all the films were p-type. The Hall mobility decreases
while both carrier concentration and conductivity increases with the
increasing of annealing temperatures and doping percentage, Thus,
indicating the behavior of semiconductor, and also the D.C
conductivity from which the activation energy decrease with the
doping concentration increase and transport mechanism of the charge
carriers can be estimated.
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Fourier Transform-Infrared (FT-IR) spectroscopy was used to analyze gasoline engine oil (SAE 5W20) samples that were exposed to seven different oxidation times (0 h, 24 h, 48 h, 72 h, 96 h, 120 h, and 144 h) to determine the best wavenumbers and wavenumber ranges for the discrimination of the oxidation times. The thermal oxidation process generated oil samples with varying total base number (TBN) levels. Each wavenumber (400–3900 cm−1) and wavenumber ranges identified from the literature and this study were statistically analyzed to determine which wavenumbers and wavenumber ranges could discriminate among all oxidation times. Linear regression was used with the best wavenumbers and wavenumber ranges to predict oxidation time.
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In this work, metal oxide nanostructures, mainly copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure, were synthesized by the DC reactive magnetron sputtering technique. The effect of deposition time on the spectroscopic characteristics, as well as on the nanoparticle size, was determined. A long deposition time allows more metal atoms sputtered from the target to bond to oxygen atoms and form CuO, NiO, or TiO2 molecules deposited as thin films on glass substrates. The structural characteristics of the final samples showed high structural purity as no other compounds than CuO, NiO, and TiO2 were found in the final samples. Also, the prepared multilayer structures did not show new compounds other than th
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Introduction: Diabetic foot infections are one of the most severe complications of diabetes. This study was aimed to determine the common bacterial isolates of diabetic foot infections and the in vitro antibiotic susceptibility then treatment.
Methods: A swab was taken from the foot ulcer, and the aerobic bacteria were isolated and identified by cultural, microscopic and biochemical test, then by api-20E system. After that their antibiotic susceptibility pattern was determined. Then local and systemic treatment was used to treat the diabetic foot patients.
Results: Bacterial isolates belonging to twelve species were obtained from diabetic foot patients. Gram (-) bacteria were the predominant pathogens in the diabetic foot infection
The CuInSe2 (CIS) nanocrystals are synthesized by arrested precipitation from molecular precursors are added to a hot solvent with organic cap- ping ligands to control nanocrystal formation and growth. CIS thin films deposited onto glass substrate by spray - coating, then selenized in Ar- atmosphere to form CIS thin films. PVs were made with power conversion efficiencies of 0.631% as -deposited and 0.846% after selenization, for Mo coated, under AM 1.5 illumination. X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) analysis it is evident that CIS have the chalcopyrite structure as the major phase with a preferred orientation along (112) direction and the atomic ratio of Cu : In : Se in the nanocrystals is nearly 1 : 1 : 2
Iraqi crude Atmospheric residual fraction supplied from al-Dura refinery was treated to remove metals contaminants by solvent extraction method, with various hydrocarbon solvents and concentrations. The extraction method using three different type solvent (n-hexane, n-heptane, and light naphtha) were found to be effective for removal of oil-soluble metals from heavy atmospheric residual fraction. Different solvents with using three different hydrocarbon solvents (n-hexane, n-heptane, and light naphtha) .different variables were studied solvent/oil ratios (4/1, 8/1, 10/1, 12/1, and 15/1), different intervals of perceptual (15, 30-60, 90 and 120 min) and different temperature (30, 45, 60 and 90 °C) were used. The metals removal perce
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The goal of this work is to check the presence of PNS (photon number splitting) attack in quantum cryptography system based on BB84 protocol, and to get a maximum secure key length as possible. This was achieved by randomly interleaving decoy states with mean photon numbers of 5.38, 1.588 and 0.48 between the signal states with mean photon numbers of 2.69, 0.794 and 0.24. The average length for a secure key obtained from our system discarding the cases with Eavesdropping was equal to 125 with 20 % decoy states and 82 with 50% decoy states for mean photon number of 0.794 for signal states and 1.588 for decoy states.