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.
Ciprofloxacin (Cip) and hydrocortisone (Hyd) were simultaneously measured as hydrochloride and sodium succinate, respectively, using the H-point standard addition method (HPSAM). The approach can precisely identify Cip in the presence of Hyd with various analyte-to-interference ratios (5:5, 5:10, 10:5, 10:10) µg.mL-1, in mixed samples containing (1-5µg.ml-1) of Cip, at the wavelengths of (236 and 257) nm. In the same way, Hyd was analyzed in the presence of Cip in different analytes with an interference ratio of (5:5, 5:10, 10:5, 10:10) µg.mL-1, in mixed samples containing (1-5 µg.mL-1) of Hyd, at wavelengths of (266 and 278) nm. The satisfactory results show good reproducibility of the dev
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Application of a Fe-bentonite nano clay (Fe-BNC) as modified clay has been investigated for the removal of birlliant green (BG) from aqueous solutions. Atomic force microscope measurements give a detailed information on pore shape and pore size distribution about the clay. These measurements show that the average diameter of the improved clay is 346.84 nm. Batch adsorption experiments were carried out for the removal of (BG) from aqueous solutions onto Fe-BNC. Equilibrium data were fitted to Freundlich and Langmuir isotherm equations and the isotherm constants were determined. Thermodynamic parameters such as free energy, entropy and enthalpy, have been calculated. &n
... Show MoreZygapophyseal joints (or facet joints), are a plane synovial joint which located between the articular facet processes of the vertebral arch which is freely guided movable joints. Ten dried vertebrae were used for the lumbar region and taking (L4) as a sample to reveal stress pathways across the joints by using ANSYS program under different loading conditions which used Finite Elements Analysis model. Results obtained from the ANSYS program are important in understanding the boundary conditions for load analysis and the points of stress concentration which explained from the anatomical point of view and linked to muscle and ligament attachments. This model used as a computational tool to joint biomechanics and to prosthetic im
... Show MoreThe woman represents an existential dualism with the man along history. This existence has been manifested through the history of Art starting from the arts of the old civilizations until modernism. It must be said that the history of Art refers to her presence as an extension for this history in the oriental arts, and the Arab countries including Iraq. The woman has varying outputs in terms of the content of her presence and the style of presentation. In her characterizations: maternity, fertility, femininity and others. The Iraqi artists adopted these fields among them the artist Jaber Alwan who formulated his style of presentation and its units depending on the feminine presence and his experience in her formal and stylistic fie
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Thin films of highly pure (99.999%) Tellurium was prepared by high vacuum technique (5*10-5torr), on glass substrates .Thin films have thickness 0.6m was evaporated by thermal evaporation technique. The film deposited was annealed for one hour in vacuum of (5*10-4torr) at 373 and 423 K. Structural and electrical properties of the films are studies. The x-ray diffraction of the film represents a poly-crystalline nature in room temperature and annealed film but all films having different grain sizes. The d.c. electrical properties have been studied at low and at relatively high temperatures and show that the conductivity decreases with increasing temperature at all range of temperature. Two types of conduction mechanisms were found to d
... Show MoreIn this work, pure and doped Vanadium Pentoxide (V2O5) thin films with different concentration of TiO2 (0, 0.1, 0.3, 0.5) wt were obtained using Pulse laser deposition technique on amorphous glass substrate with thickness of (250)nm. The morphological, UV-Visible and Fourier Transform Infrared Spectroscopy (FT-IR) were studied. TiO2 doping into V2O5 matrix revealed an interesting morphological change from an array of high density pure V2O5 nanorods (~140 nm) to granular structure in TiO2-doped V2O5 thin film .Transform Infrared Spectro
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(5)
Two methods were established to separate cobalt from the spent catalyst CoMo which also contain Co, Al and Fe. The first method was the precipitation technique by controlling the pH. At pH 5, 76% of the cobalt which was collected with 1.4% Al and 0.5% Fe as contaminants. The second method was the anion exchange by using Amberlite 400 resin, 100% of the cobalt and was collected with 99.46% purity.The only contaminant was Fe with 0.54% with no Al. For a large scale production of cobalt from this spent catalyst, a batch process was designed with a production of 80 grams per batch by using the anion exchange technique. Kilograms quantities of Co were collected.
Naproxen is a non steroidal anti inflammatory and antipyretic drug which has local irritation effect on the stomach, and unpleasant taste, besides bad flowability and light sensitivity .The drug was prepared as microcapsules by complex coacervation method using acacia-gelatin coating materials , and aqueous colloid polymer dispersion method ( ACPD ), using ethyl cellulose and sodium alginate coating materials . The results indicated that microcapsules prepared by 2:1 core:wall ratio is the best for both methods, with an average encapsulation efficiency (75%) and avarege yield (90%) .
Moreover the drug release was affected mainly by core : ratio ,pH enviroment and method of microenca
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The effect of α-particle irradiation on the optical absorption in nuclear track detectors (LR115) has been studied. These detectors have been irradiated with different doses. The optical absorption has been measured using the ultraviolet-visible (UV-1100) spectroscopy, that irradiation results in shifting the peaks of the optical absorption. The values of Urbach energy have been calculated from the position of steady-state optical band gap energy, for a standard sample which was unirradiated with indirect influence, has been found 1.9 eV whereas its value after irradiation 1.98 eV. In case of the direct influence, it is found to be, respectively, before irradiation 1.98 eV and after irradiation 2.05 eV. From these results, we can
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In this paper, the Decomposition method was used to find approximation solutions for a system of linear Fredholm integral equations of the second kind. In this method the solution of a functional equations is considered as the sum of an infinite series usually converging to the solution, and Adomian decomposition method for solving linear and nonlinear integral equations. Finally, numerical examples are prepared to illustrate these considerations.