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Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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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.

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Publication Date
Sat Mar 28 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Different Electrodes Connections in Electrocoagulation of Synthetic Blow down Water of Cooling Tower
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In this research, the performance of electrocoagulation (EC) using aluminum (Al) electrodes with   Monopolar- parallel (MP-P), and bipolar - series (BP-S) arrangement for simultaneous removal of dissolved silica, and hardness ions (calcium, and magnesium) from synthetic blowdown water of cooling tower were investigated. The effects of current density, initial pH and time of electrolysis on the removal efficiency were studied in a batch stirred unit to find out the best-operating conditions. The obtained results for each target species are evidence that BP-S approach is the best for both electrodes configuration operated at a Current density of 1mA/cm2 through 30 min of treatment and pH=10 with the removal of

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Publication Date
Fri Jul 01 2016
Journal Name
Agricultural Engineering
The Change in Spectrum of Drops in the Exploitation Process of Agricultural Nozzles
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Abstract<p>Agricultural nozzles usually produce a different drops size depending on the pressure and the physical condition (work life) of the nozzle besides producing a wide range of the drops spectrum in the spray cloud. In this paper the standard flat fan nozzles were investigated regarding the effect of the working pressure and the nozzle physical condition (new and worn nozzles). The size of drops and the spectrum of drops across the long axis of the spray pattern were examined by using Sympatec GmbH Laser Diffraction. Reducing the working pressure from 3 to 2 and then to 1 caused production of larger drops, also using worn nozzles (especially with lower pressure) changed the drops size whi</p> ... Show More
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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Detection of mexB Multidrug Efflux Gene in Some Local Isolates of Pseudomonas aeruginosa
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      According to the prevalence of multidrug resistance bacteria, especially Pseudomonas aeruginosa, in which the essential mechanism of drug resistance is the ability to possess an efflux pump by which extrusion of antimicrobial agents usually occurs, this study aims to detect the presence of mexB multidrug efflux gene in some local isolates of this bacteria that show resistance towards three antibiotics, out of five. Sensitivity test to antibiotics was performed on all isolates by using meropenem (10µg/disc), imipenem (10µg/disc), amikacin (30 μg/disc), ciprofloxacin (5µg/disc) and ceftazidime (30 µg/disc). Conventional PCR results showed the presence of mexB gene (244bp) in four isolates out of t

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Publication Date
Thu Mar 30 2023
Journal Name
Iraqi Journal Of Science
Determination of the Mathematical Model for Plasma Electronic Coefficients of the Earth's Ionosphere
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In this research, electron coefficients such as total collision frequency (colt/N), total ionization frequency (viz/N), and Power (P/N) for different gases such as (Ar, He, N2 and O2 (in Earth’s ionosphere have been calculated by applying the Boltzmann equation utilizing BOLSIG +, and it has been discovered that there is a significant impact of reducing the electric field (E/N) on electronic coefficients under which (E/N) increases. In addition, influence of (E/N) on electronic coefficients was studied. Reducing the electric field was chosen in the restricted range (1-100) Td, and the electronic coefficients for gases in the limited range (50-2000) km of the Earth's ionosphere. A positive correlation has been explained between all the

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Publication Date
Wed Apr 01 2020
Journal Name
Civil Engineering Journal
Model Development for the Prediction of the Resilient Modulus of Warm Mix Asphalt
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Increasing material prices coupled with the emission of hazardous gases through the production and construction of Hot Mix Asphalt (HMA) has driven a strong movement toward the adoption of sustainable construction technology. Warm Mix Asphalt (WMA) is considered relatively a new technology, which enables the production and compaction of asphalt concrete mixtures at temperatures 15-40 °C lower than that of traditional hot mix asphalt. The Resilient modulus (Mr) which can be defined as the ratio of axial pulsating stress to the corresponding recoverable strain, is used to evaluate the relative quality of materials as well as to generate input for pavement design or pavement evaluation and analysis. Based on the aforementioned preface, it is

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Publication Date
Mon May 22 2023
Journal Name
Journal Of Optics
The influence of gold nanoparticles on electro-optical properties of nematic liquid crystal
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Publication Date
Mon Oct 01 2018
Journal Name
Plant Archives
Effects of bacterocin from MRSA and pseudomonas aeruginosaagainst biofilm of food born pathogen
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Publication Date
Tue Dec 24 2024
Journal Name
Research Journal Of Pharmacy And Technology
Ex vivo study of anti-leishmanial activity of artemisinin against Leishmania tropica amastigote
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Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and

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Publication Date
Thu May 17 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Swelling Behavior and Drug Release of Interpenetrating Network Composed of PVA and Chitosan
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     PVA and chitosan biodegradable, non-toxic, biocompatible polymers convenient for use in drug release.

In this study polyvinyl alcohol (PVA) and chitosan (CS) hydrogels crosslinked with glutaraldehyde (GA) with different ratio morphology and structure characterization interpenetrating polymer network (IPN).They were investigated by Fourier transmission infrared spectroscopy (FTIR), scanning electron microscope (SEM), UV-Visible spectrophotometer,swelling of hydrogel and drug release were studied by changing crosslinking ratio and PH.

 

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Publication Date
Tue Sep 29 2020
Journal Name
Reaction Kinetics, Mechanisms And Catalysis
Development of two-step noncatalytic esterification of waste cooking oil for biodiesel preparation
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An innovative two-step noncatalytic esterifcation technique was proposed to synthesize alkyl esters from free fatty acids simulated in waste cooking oil, as a pretreatment process for biodiesel production, without adding any catalyst under normal conditions of pressure and temperature. The efect of methanol:oil molar ratio, reaction time, mixing rate, and reaction temperature were investigated. The results confrmed that the conversion of the reaction was increased when increasing the methanol molar ratio and decreased in prolonged reaction temperature. High conversion (94.545%) was successfully achieved at optimized conditions of 115:1, 65:1 methanol:oil molar ratio in the frst step and second step, respectively, other conditions i

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