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.
This research presents a study in ultra-desulfurization of diesel fuel produced from conventional hydro desulfurization process, using oxidation and solvent extraction techniques. Dibenzothiophene (DBT) was the organosulfur compound that had been detected in sulfur removal. The oxidation process used hydrogen peroxide as an oxidant and acetic acid as homogeneous catalyst . The solvent extraction process used acetonitrile (ACN) and N-methyl – 2 - pyrrolidone (NMP) as extractants . Also the effect of five parameters (stirring speed :150 , 250 , 350 , and 450) rpm, temperature (30 , 40 , 45 , and 50) oC, oxidant/simulated diesel fuel ratio (0.5 , 0.75 , 1 , and 1.5) , catalyst/oxidant ratio(0.125,0.25,0.5
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Leishmaniasis is endemic ofIraq in both cutaneous and visceral form. The available tools for diagnosis and detection of Leishmaniaare nonspecific and may interfere with other species. In this study, Polymerase Chain Reaction (PCR) has been used to identify Iraqi isolate of visceral leishmaniasis (MHOM/ IQ/2005/MRU15) which a previously diagnosed by classical serological tests. PCR amplificationwas carried out using species-specific primers of Leishmania donovani. Four primer pairs of mini-circle DNA and ITS-1 were used.13A/13B, which is used to identify Leishmaniaas a genus, NM12, LITSR/L5.8S and BHUL18S, were used to detect the sub species of L. donovani.The result ofPCR
... Show MoreAdsorption experiments were carried out using two different low-cost sorbent materials, date seeds and olive seeds. These sorbents used as a single phase (not as mixture) to remove cadmium ions from simulated wastewater by adsorption process. The equilibrium time was found at 2 hr. The experiments include different parameters such sorbent type and weight and contact time. It was found that both of olive seed and date seed have approximately the same adsorption capacity (qm) with 15.644 mg/g and 15.2112 mg/g, respectively. Equilibrium isotherms and kinetic studies have been carried out. Langmuir isotherm model better fits the experimental data compared with the Freundlich isotherm for olive seed, while Freundlich isotherm fits for date se
... Show MoreThe natural polyphenolic compound that cinnamon contains is well known for its various biological activities, a broad variety of pharmacological and therapeutic properties. Diversified biomedical and pharmacological applications benefit from organic nanoparticles with controlled properties. Bioactive and non-toxic, cinnamon nanoparticles (CNPs) can be effective antibacterial agents. Driven by this idea, we prepared spherical CNPs using liquid (PLAL) pulse laser ablation technique and defined those NPs. Using Q-switched Nd : YAG With a wavelength of 1064 nm pulse laser of constant energy 500 mj , And different laser pulses ( 250 , 500 , 750 , 1000 ) pulse /sec a pure cinnamon target submerged in
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The enhancement of heat exchanger performance was investigated using dimpled tubes tested at different Reynolds numbers, in the present work four types of dimpled tubes with a specified configuration manufactured, tested and then compared performance with the smooth tube and other passive techniques performance. Two dimpled arrangements along the tube were investigated, these are inline and staggered at constant pitch ratio X/d=4, the test results showed that Nusselts number (heat transfer) of the staggered array is higher than the inline array by 13%. The effect of different depths of the dimple (14.5 mm and 18.5 mm) has been also investigated; a tube with large dimple diameter enhanced the Nusselts number by about 25% for the ran
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BACKGROUND: Cochlear implant has become a routine procedure for management of severe sensorineural hearing loss. Cochlear implant extrusion is one of the most devastating complication of this procedure. A double layer closure of pericranial flap and scalp rotational flap has being showed to decrease the rate of late implant extrusion.OBJECTIVE:The purpose of this study is to evaluate the use of the pericranial flap as second layer coverage after cochlear implant extrusion.PATIENTS AND METHODS:Eight patients with cochlear implant extrusion in Al-Shaheed Gazi Al-Hariri hospital were operated on by using two layer closure ; the pericranial flap as salvage layer used to cover the cochlear implant and scalp rotational flap as a routine coverage,
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