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.
Among many problems that reduced the performance of the network, especially Wide Area Network, congestion is one of these, which is caused when traffic request reaches or exceeds the available capacity of a route, resulting in blocking and less throughput per unit time. Congestion management attributes try to manage such cases. The work presented in this paper deals with an important issue that is the Quality of Service (QoS) techniques. QoS is the combination effect on service level, which locates the user's degree of contentment of the service. In this paper, packet schedulers (FIFO, WFQ, CQ and PQ) were implemented and evaluated under different applications with different priorities. The results show that WFQ scheduler gives acceptable r
... Show MoreIn this paper, the path of the extracted and focused ions by the electrostatic lense having three electrodes of the same size and shape have been studied. However, the first and third electrodes had a different potential from the second electrode and the distance between any three electrodes was (d).The beams of the charged particles were controlled by using electrostatic fields which are used for accelerating and focusing. This paper focuses also on the effect of electrodes potentials on ion beam focusing. It is found that the best focusing was achieved when the values of the potential of the first and third electrode are equal to half of the value of the second electrode. Concerning transmiting and acumulating the ions beams, the study sh
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In Iraq, there is a limited research work exploring the clinical pharmacists' role from the point of view of other healthcare professionals. To investigate physicians' assessment of clinical pharmacy services at Baghdad hospitals, and compare junior physicians with senior physicians' point of view. The study was conducted in twelve governmental hospitals in Baghdad, Iraq. Data was collected from a sample of two hundred physicians, and through a validated, self-administered questionnaire, which comprised twenty statements in addition to a non-personal information form that precedes the questionnaire The study findings reveal a somewhat positive point of view towards clinical pharmacists' performance in Baghdad h
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A new Spectrophotometric method, is for individual and simultaneous determination of Ciprofloxacin hydrochloride(CIP) and Mebeverin hydrochloride(MEB) by the first and second derivative mode techniques. The first and second derivative spectra of these compounds permitted individual and simultaneous determination of CIP and MEB in concentration range of (4-28µg/mL) by measuring the amplitude of peak- to- base line and the area under peak at selected spectrum intervals. The methods showed a reasonable precision and accuracy and have been applied to determine CIP and MEB in four different pharmaceutical preparations.
In this work, the spectra of plasma glow produced by Nd:YAG laser operated at 1.064 μm on Al-Mg alloys with same molar ratio samples in air were analyzed by comparing the atomic lines of aluminum and magnesium with that of strong standard lines. The effect of laser energies on spectral lines, produced by laser ablation, were investigated using optical spectroscopy, the electron density was measured utilizing the Stark broadening of magnesium-aluminum lines and the electron temperature was calculated from the standard Boltzmann plot method. The results that show the electron temperature increases in magnesium and aluminum targets but decreases in magnesium: aluminum alloy target, also show the electron density increase all the aluminum,
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In this work we experimentally investigated SWCNTs and MWCNTs to increase their thermal conductivity and electrically functionalization process using different reagents ((nitric acid, HNO3 followed by acid treatment with H2SO4), then washed with deionized water (DW) and then treated with H2O2 via ultrasonic technique. Then repeated the steps with MWCNTs and compare their results in an effort to improve experimental conditions that efficiently differentiate the surface of the single walled carbon nanotubes (SWCNTs) and multi walled carbon nanotubesi(MWCNTs) that less nanotubes destroy and to enhance the properties of them and also to reduce aggregation in liquid. the results were prove by XRD, and infrared spectroscopy (FTIR). The FTIR sp
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Electrophoretic Deposition (EPD) process offers various advantages like the fabrication of the ceramic coatings and bodies with dense packing, good sinterability and homogenous microstructure. The variables namely (applied potential, deposition time and sintering temperature) affected the development of hydroxyapatite (HAP) coatings. The coating weight and thickness were found to increase with the increase in applied potential or coating time. Sintering temperature was found to affect in change phases of the metal, furthermore the firing shrinkage of the HAP coating on a constraining metal substrate leads to serve cracking. XRD Characterization indicates the formation of a contamination free phase pure, and the optical micrographs show th
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In this work, PAni nanofibers (NFs) are successfully synthesized via hydrothermal method. The structural, surface morphological, optical, electrical and H2S gas sensing properties have been investigated for PAni thin films deposited by spin coating technique. The XRD pattern reveals crystalline nature of PAni NFs with crystallite size of 9.2 nm. The SEM image of Polyaniline clearly indicates that the polymer possesses nanofiber like structure. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc’s equation. Intense hotoluminescence (PL) peaks at 309, 340 and 605 nm are observed. The electrical properties such as D.C. conductivity and Hall effect have been studied wher
... Show MoreWater Quality Index (WQI) as a tool to assess the water quality status provides advice related to the use of water quality monitoring data and it is a way for combining the complex water quality data into a single value or single statement.The present study was conducted on Al- Hilla river in the middle of Iraq from August 2012 to July 2013 at five selected stations in the river, from Al- Musaib city to Al- Hashimya at the south of Hilla to determine its suitability for aquatic environment (GWQI), drinking water (PWSI) and irrigation (IWQI).This index offers a useful representation of the overall quality of water for public or any intended use as well as indicating pollution, water quality management, and decision making. According to th
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The removal of boron from aqueous solution was carried out by electrocoagulation (EC) using magnesium electrodes as anode and stainless steel electrodes as cathode. Several operating parameters on the removal efficiency of boron were investigated, such as initial pH, current density, initial boron ion concentration, NaCl concentration, spacing between electrodes, electrode material, and presence of carbonate concentration. The optimum removal efficiency of 91. 5 % was achieved at a current density of 3 mA/cm² and pH = 7 using (Mg/St. St. ) electrodes, within 45 min of operating time. The concentration of NaCl was o. 1 g/l with a 0.5cm spacing between the electrodes. First and second order rate equation were applied to study adsorp
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