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 present research deals with studying the formal variations for the Quranic calligraphy at the beginning of Islam , as being regarded from the original Arabic calligraphies which were developed later till they became as they are now, where the calligraphers in pushing for simulating these original calligraphies and knowing the methods of their writing by the calligraphers at that time.That helped in enriching and developing the aesthetic and designing valuesFor these calligraphies, as being calligraphic achievements represent transmission resulted from the objective, aesthetic and indicative vision in producing the verses according to a certain form. This has a clear impact in tendency to the technical, aesthetic and expressing develo
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The corrosion behavior of carbon steel at different Temperatures and in water containing different sodium chloride
concentrations under 3 bar pressure has been investigated using weight loss method . The carbon steel specimens were
immersed in water containing (100,400,700,1000PPM) of NaCl solution and under temperature was increased from
(90-120ºC) under pressures of 3 bar. The results of this investigation indicated that corrosion rate increased with NaCl
concentrations and Temperature.
Background: although breast cancer in young women is less common and often overlooked, it is still considered a major health concern.
Objectives: to evaluate the demographic, clinical, radiological and histopathological characteristics of breast cancer among a sample of Iraqi women diagnosed under the age of 40 years.
Patients and methods: a retrospective study enrolled 73 females below the age of 40 years with a history of breast cancer. All data was extracted from an established information system database designed by the Principal Investigator of the Iraqi National Breast Cancer Research Project under supervision of the International Agency for Research on Cancer (IARC) over a 4-years period from 2011 to 2014.
Results: sevent
The response of the combustor’s liner to the air-flow that passes through it is the key reason for the combustion chambers noise, hence the instabilities of those chambers that decreases the mechanical efficiency of such sections, by increased its mechanical vibrations, which increases the failure rate created during originating of the cracks spreading by the shakes producing by the series of high-level frequencies. Accordingly, any work debating the impact of the context of liners in the combustion chamber can provide grasping for the combustion noise generated by the undesirable vibrations, and benefits the industrial firms to design an ideal production procedure which increases the lifespan of the combustor. The goal of this work is
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Expansive soil is one of the most serious problems that face engineers during the execution of any infrastructure projects. Soil stabilization using chemical admixture is one of the most traditional and widespread methods of soil improvement. Nevertheless, soil improvement on site is one of the most economical solutions for many engineering applications. Using construction and demolishing waste in soil stabilization is still under research., The aim of this study is to identify the effect of using concrete demolishing waste (CDW) in soil stabilization. Serious tests were conducted to investigate the changes in the geotechnical properties of the natural soil stabilized with CDW. From the results, it is concluded that the
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Background: New data suggests that joint damage in Knee Osteoarthritis (KOA) may be caused by systemic factors like adipose tissue products; Adipokines, which may provide a
metabolic link between obesity & KOA. Recently, one of the known adipokines named LEPTIN has been linked to KOA because it can be detected in serum & synovial fluid of
patients with KOA.
Objective: To evaluate the contribution of Leptin & serum lipids to the pathophysiology of Osteoarthritis in Iraqi patients with Knee OA.
Subjects& Methods: The study was carried on 90 subjects divided into four groups: Knee Osteoarthritis cases group (n=60). Control group (n=30). Obese subjects group (n=60).
Non-obese subje
The seedlings of vegetables are exposed to stress states, especially through the first period, due to injuring their roots by transplanting or heavy rain , so it is necessary to provide an available nutrient to recover the growth and increase their early yield, which means more income for farmers. In this regard, an experiment was conducted in the College of Agricultural Engineering Sciences, Agriculture Faculty, University of Baghdad, Iraq to study the effect of different types and concentrations of mineral fertilizers as starter solutions by using high nitrogen (N), high phosphorus (P) and neutral fertilizers (Q) at three levels which were 4 g/l (S1), 8 g/l (S2) and 12 g/l (S3) on broccoli growth and yield. The results showed tha
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(2)
(1)
The seedlings of vegetables are exposed to stress states, especially through the first period, due to injuring their roots by transplanting or heavy rain , so it is necessary to provide an available nutrient to recover the growth and increase their early yield, which means more income for farmers. In this regard, an experiment was conducted in the College of Agricultural Engineering Sciences, Agriculture Faculty, University of Baghdad, Iraq to study the effect of different types and concentrations of mineral fertilizers as starter solutions by using high nitrogen (N), high phosphorus (P) and neutral fertilizers (Q) at three levels which were 4 g/l (S1), 8 g/l (S2) and 12 g/l (S3) on broccoli growth and yield. The results showed tha
... Show MoreSn effect on the phase transformation behavior, microstructure, and micro hardness of equiatomic Ni-Ti shape memory alloy was studied. NiTi and NiTiSn alloys were produced using vacuum induction melting process with alloys composition (50% at. Ni, 50% at.Ti) and (Ni 48% at., Ti 50% at., Sn 2% at.). The characteristics of both alloys were investigated by utilizing Differential Scanning Calorimetry, X- ray Diffraction Analysis, Scanning Electron Microscope, optical microscope and vicker's micro hardness test. The results showed that adding Sn element leads to decrease the phase transformation temperatures evidently. Both alloy samples contain NiTi matrix phase and Ti2Ni secondary phase, but the Ti2Ni phase content dec
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Background: Curve of Spee (CS) is an anteroposterior anatomical curve established by the occlusal alignment of the teeth viewed in the sagittal plane. This occlusal curvature has clinical importance in orthodontics and other fields of dentistry. This study aimed to evaluate the relationship between the CS and dentofacial morphology of different skeletal patterns in both genders. Materials and Methods: Eighty six Iraqi Arab subjects (44females,42 males ) their age ranged from 17 -30 years, classified into: Skeletal I with normal occlusion(15 females and 15 males), skeletal II with CI II div 1 malocclusion (15 females and 15 males) and skeletal III with CI III malocclusion (14 females and 12 males). Forty one variables measured us
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