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.
The removal of Anit-Inflammatory drugs, namely; Acetaminophen (ACTP), from wastewater by bulk liquid membrane (BLM) process using Aliquat 336 (QCl) as a carrier was investigated. The effects of several parameters on the extraction efficiency were studied in this research, such as the initial feed phase concentration (10-50) ppm of ACTP, stripping phase (NaCl) concentration (0.3,0.5,0.7 M), temperature (30-50oC), the volume ratio of feed phase to membrane phase (200-400ml/80ml), agitation speed of the feed phase (75-125 rpm), membrane stirring speed (0, 100, 150 rpm), carrier concentration (1, 5, 9 wt%), the pH of feed (2, 4, 6, 8, 10), and solvent type (CCl4 and n-Heptane). The study shows that high ext
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ABSTRACT: In this research SnO2 thin films have been prepared by using hot plate atmospheric pressure chemical vapor deposition (HPCVD) on glass and Si (n-type) substrates at various temperatures. Optical properties have been measured by UV-VIS spectrophotometer, maximum transmittance about (94%) at 400 0C. Structure properties have been studied by using X-ray diffraction (XRD) , its shows that all films have a crystalline structure in nature and by increasing growth temperature from(350-500) 0C diffraction peaks becomes sharper and grain size has been change. Atomic force microscopy (AFM) uses to analyze the morphology of the Tine Oxides surface structure. Roughness & Root mean square for different temperature have been investigated. The r
... Show MoreA total of 41 patients with gastro duodenal symptoms (show signs of inflammation with or without duodenal ulcer) . 21 males (51.2%) and 20 female (48.8%) with an average age 0f (20 – 80) years old under going gastrointestinal endoscopy at Baghdad teaching hospital in internal disease clinical laboratory , between (February – June) 2009 . Biopsies specimen of antrum , gastric fundus ,& duodenal bulb were examined by the following methods (rapid urease test , Giemsa stain section to detect bacteria , & Haematoxilin and Eosin stained section for pathological study which are considered the gold standard methods , sera or plasma from these patients were tested by immunochromotography (ICM),serological m
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يهدف البحث الحالي إلى الاستفادة من القهوة المستهلكة , كمادة وسيطة حيث تعد القهوة المستهلكة من المخلفات المضرة للبيئة الاستخراج الكافيين الطبيعي والذي يعد مادة ذات نشاط حيوي واهمية, وتحديد العوامل الفعالة في كفاءة عملية الاستخلاص من حيث تركيز الكافيين. تضمنت المتغيرات الرئيسية المدروسة وقت الاستخلاص 0-150 دقيقة ، ودرجة الحرارة 25-55 درجة مئوية ، وسرعة الخلط 180-450 دورة في الدقيقة ، ودرجة الحموضة العالق
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Monitoring and analysing of the vertical deformations or the settlements of the structures is one of the main research fields in geodetic applications, which is considered a precise periodic measurement, made at different epochs to investigate these deformations on heavy structures.
In this research, the deformation measurements were carried out on one of Baghdad University buildings,” Building of Computers Department” of dimensions (70.0 * 81.3 m.). Due to some cracks observed in their walls, it was necessary to monitor the vertical displacement of this building at some particular monitoring points by constructing a vertical network and measured in different epochs. The first epoch (zero epoch) was carried out in April 2006, the
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The work demonstrates the effect of cold atmospheric plasma (CAP) on adult female rats suffering from osteoporosis, the used plasma was generated by a floating electrode-dielectric barrier discharge system with an electrode diameter of 3 cm. The output power was from (12-20) watts. The effect of non-thermal plasma was observed on rats with various exposure times of 20, 30, and 40 sec. It was noted that the blood calcium percentage of animals exposed to cold plasma increased, as well as an increase in the level of vitamin D3 at the same time, it is noted that there is no effect on parathyroid hormone level. For the thyroid gland, it is noticed an increase in the level of T3, and T4 hormones in the blood during the period of induction for
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Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo
... Show MoreThe photoactive behaviour of rose bengal dye sensitized (ZnO/ Polystyrene (PS)) composites was studied. Two concentrations of composite(30% Zn0/70% PS) and (50% ZnO 150% PS) with (0.05 0.1.0.3,1%)weight percentages of dye were used. The composites are photoconductive and the photoconductivity action spectrum gives the effect of the dye in the visible region.
In the absence of dye within the composites, no photoactivity is
observed in this region of the spectrum. The photoconductivity is affected by the dye content.
Time of flight technique was used to measure response time. The
rise time of the photocurrent is fast and the decay is slow.
The present study was conducted on 20 patients suffering from different types of lesion like
pyogenic granuloma, peripheral giant cell granuloma, mucoceles, pregnancy tumour, Fordyce's granules
and irritating fibroma.The cases were selected from outpatient clinic of the Al Kydhemya Teaching
Hospital. Patients were treated by diode laser (810±20 nm) at the affected areas of the oral cavity with
continuous contact focused mode until excision of the lesion with coagulation of the oozing area after
excision. Patients were followed up after 2 days, 7 days and 2 weeks to assess healing process and any
post operative complication. Some of undiagnosed lesion sent for histopathological examination. No
serious complications w
Polyetheretherketone (PEEK) has favorable biomechanical properties to be used as an implant material. Unfortunately, it is hydrophobic and does not promote cellular adhesion, which could result in poor integration with bone tissue. Bio-functionalization of PEEK surface with osteogenic peptides derived from bone extracellular matrix proteins is an exciting approach to encourage bone formation around the implant. In the current study, bone-forming peptide-2 was immobilized on PEEK surface using two different methods, using dopamine and a diglycidyl ether as conjugate compounds, respectively. Peptide quantification test revealed that the two strategies resulted in the most amount of peptides were attached with 0.5 mM concentration and no furth
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