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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Peak ground acceleration (PGA) is one of the critical factors that affect the determination of earthquake intensity. PGA is generally utilized to describe ground motion in a particular zone and is able to efficiently predict the parameters of site ground motion for the design of engineering structures. Therefore, novel models are developed to forecast PGA in the case of the Iraqi database, which utilizes the particle swarm optimization (PSO) approach. A data set of 187 historical ground-motion recordings in Iraq’s tectonic regions was used to build the explicit proposed models. The proposed PGA models relate to different seismic parameters, including the magnitude of the earthquake (Mw), average shear-wave velocity (VS30), focal depth (FD
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his study aimed to investigate the usability of Recycled Concrete Aggregate (RCA) in warm mix asphalt (WMA) as the implementation of sustainable construction technology. Five replacement rates (0%, 25%, 50%, 75%, and 100%) were tested for the coarse fraction of virgin aggregate (VA) with 3 types of RCA: untreated RCA, HL-treated RCA, and HCL-treated RCA. Scanning electron microscopy (SEM) analyses were performed to investigate the surface morphology for both treated and untreated RCA. The optimum asphalt cement content for every substitution rate was determined using Marshall mix design method. Thereafter, asphalt concrete specimens were prepared using the optimum asphalt cement content, followed by the evaluation of their performance prope
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In the present study, nickel oxide nanoparticles (NiO NPs) were evaluated as an antibacterial and anticancer agent. The nanoparticles of nikel oxide were synthesized using aloe vera leaves extract and characterized with AFM (showing an average diameter of 45.11 nm), XRD and FE-SEM analyses. Three different concentrations (125, 250 and 500 µg/ml) were prepared from the synthesized NiO NPs and investigated for their potential antibacterial activity against both Enterococcus faecalis (Gram-positive bacteria) and Acinobacter baumannii (Gram-negative bacteria). While cytotoxicity and apoptotic activity were measured on both MCF-7 and AMJ13 cancer cell lines by MTT and caspase-9 luminescence assays. The results showe
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The investigation of the effect of tempering on thermal analysis of
Al-Ti-Si alloy and its composites with MgO and SiC particles was
performed. Thermal analysis was performed before and after
tempering by DSC scan. Optical microscopy was used to identify the
phases and precipitations that may be formed in base alloy and
composites. X-ray diffraction test indicated that the Al3Ti is the main
phase in Al-Ti-Si alloy in addition to form Al5Ti7Si12 phase. Some
chemical reactions can be occurred between reinforcements and
matrix such as MgO.Al2O3 in Al-Ti/MgO, and Al4C3 and Al(OH)3 in
Al-Ti/SiC composite. X-ray florescence technique is used to
investigate the chemical composition of the fabricated specimens.
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The aim of this study is to investigate the antibacterial capabilities of different coating durations of three nanoparticle (NP) coatings: molybdenum (Mo), tantalum (Ta), and zinc oxide (ZnO), and their effects on the surface characteristics of 316L stainless steel (SS). The coated substrates underwent characterization utilizing field emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectrometry (EDX), and X-ray diffractometer (XRD) techniques. The antibacterial efficacy of NPs was evaluated using the agar diffusion method. The FE-SEM and EDX images confirmed the presence of nano-sized particles of Mo, Ta, and ZnO on the surface of the substrates with perfectly symmetrical spheres and a uniform distribution of
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Objective: Carbamazepine is typically used for the treatment of seizure disorders and neuropathic pain. One of the major problems with this drug is its low solubility in water; therefore the objective of this study was to enhance the solubility of carbamazepine by complexation with cyclodextrin to be formulated as effervescent and dispersible granules.Methods: Solvent evaporation method was used to prepare, binary (Carbamazepine/β-cyclodextrin) complex and ternary (Carbamazepine/β-cyclodextrin/hydroxypropyl methyl cellulose (HPMC E5). The more soluble complex will be further formulated as unit dose effervescent and dispersible granules. The complexes were evaluated for their solubility, drug content, percentage practical yield and
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