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.
Transit agencies constantly need information about system operations and passengers to support their regular scheduling and operation planning processes. The lack of these processes and cultural motivations to use public transportations contributes enormously to the reliance on the private cars rather than public transportation, resulting in traffic congestions. The traffic congestions occur mainly during peak hours and the accidents happening as a result of road accidents and construction works. This study investigates the effects of weekday and weekend travel variability on peak hours of the passenger flow distribution on bus lines, which can effectively reflect the degree of traffic congestion. A study of passen
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This paper describes the synthesis of ?- Fe2O3 nanoparticles by sol-gel route using carboxylic acid(2-hydroxy benzoic acid) as gelatin media and its photo activity for degradation of cibacron red dye . Hematite samples are synthesized at different temperatures: 400, 500, 600, 700, 800 and 900 ?C at 700 ?C the ?-Fe2O3 nanoparticles are formed with particle size 71.93 nm. The nanoparticles are characterized by XRD , SEM, AFM and FTIR . The 0.046 g /l of the catalyst sample shows high photo activity at 3x10-5M dye concentration in acidic medium at pH 3.
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Nimodipine (NMD) is a dihydropyridine calcium channel blocker useful for the prevention and treatment of delayed ischemic effects. It belongs to class ? drugs, which is characterized by low solubility and high permeability. This research aimed to prepare Nimodipine nanoparticles (NMD NPs) for the enhancement of solubility and dissolution rate. The formulation of nanoparticles was done by the solvent anti-solvent technique using either magnetic stirrer or bath sonicator for maintaining the motion of the antisolvent phase. Five different stabilizers were used to prepare NMD NPs( TPGS, Soluplus®, HPMC E5, PVP K90, and poloxamer 407). The selected formula F2, in which Soluplus
has been utilized as a stabilizer, has a par
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The level of adipokines (interleukin-6 and vaspin) in hyperthyroid patients treated with carbimazole drug was determined. Eighty-five male and female participated in this study, with mean age from 20-70 years. They included: negative control group of thirty euthyroid persons represented group 1, twenty-five hyperthyroid patient (positive control) included in the second group and thirty hyperthyroid patients treated with carbimazole drug for one year or less comprised the third group. By vein puncture, blood was collected, and serum was isolated and preserved at –20 C. Adipokines (interleukin-6 and vaspin) were estimated by using ELISA method. The results demonstrated that the the increase of IL-6 level was highly significant
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Background:
This study aims to investigate the effect of changing skins material on the strength of sandwich plates with circular hole when subjected to mechanical loads. Theoretical, numerical and experimental analyses are done for sandwich plates with hole and with two face sheet materials. Theoretical analysis is performed by using sandwich plate theory which depends on the first order shear deformation theory for plates subjected to tension and bending separately. Finite element method was used to analyse numerically all cases by ANSYS program.
The sandwich plates were investigated experimentally under bending and buckling load separately. The relationship between stresses and the ratio of hole diameter to plate width (d/b) are built, by
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Back ground: Bcaterial vaginosis is an important gynecological problem, during reproductive age group with high relapse rate ,it is associated with high vaginal PH, vaginal vitamin C recently tried to decreased vaginal PH and treat bacterial vaginosis.
Patients & Methods: One hundred and one women with Bacterial vaginosis their age range from 18-40 years enrolled in this study, the Diagnosis is confirmed by at least 3out of 4 of (Amsel criteria) which include a thin homogenous vaginal discharge, vaginal PH of ≥4.7, a characteristic ''amine odour'' release when alkali (lo% KOH) is added to a specimen of vaginal fluid, and at least 20% of epithelial cells having the appearance of clue cell in a wet mo
This paper introduces the Multistep Modified Reduced Differential Transform Method (MMRDTM). It is applied to approximate the solution for Nonlinear Schrodinger Equations (NLSEs) of power law nonlinearity. The proposed method has some advantages. An analytical approximation can be generated in a fast converging series by applying the proposed approach. On top of that, the number of computed terms is also significantly reduced. Compared to the RDTM, the nonlinear term in this method is replaced by related Adomian polynomials prior to the implementation of a multistep approach. As a consequence, only a smaller number of NLSE computed terms are required in the attained approximation. Moreover, the approximation also converges rapidly over a
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Background: Improved glucose level control with insulin injections have allowed for the diabetic population to live longer and healthier lives. Unfortunately diabetes remains a worldwide epidemic disease with multiple health implications. Specifically, its effects upon fracture healing are compromised in diabetics with as high as 87% recovery delay relative to “healthy†counterparts. Current medical treatments for bone injuries have been largely focused on replacing the lost bone with allogenic or autogenous bone grafts, beta-tricalcium phosphate (β -TCP), a ceramic alloplast, has interconnected system of micropores, has been widely used as a biologically safe osteoconductive bone substitute. The aim of this study was histol
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The present study showed that the caudal fin of adult mosquitofish (Gambusia affinis) is homocercal and rounded . It consists of 22-24 fin rays (Lepidotrichia) . Each fin ray consists of many segments . Some of these rays are short and unbranched whereas others long and branched dichotomously. Pigment cells are shown to be dispersed on the fin and they are condensened at the edges of the fin rays and at the regions of their dichotomy . Histologically the transverse section of the fin is surrounded by a fin membrane (composed of epidermis and dermis)
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