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 include the designation of newly instrument (Turbidmeter) depending on using photo voltaic detector (8.5mm.*8.5mm.).These dimensions have large area which increases the scattering rays with a variable intensity. The properties of this design are local mode and the used tools are a available in the local markets as well as its less cost light weight system. It is worth mentioning that the possibility of its application in many fields such as: Clinical, Laboratory, Industrial and Fuel fields. This designation, applied to estimate Barium Sulphate in turbidity method. The analytical results show high accuracy and repetition, also the linearity ranges from (4-180) ppm. At the detection limit (0.05) ppm. With correlation coefficient
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The survey and checklist of invasive species of the insects in some different localities of Iraq are revised; 24 invasive species were documented until December 2018 during the current investigations. The species distributions, common names and synonyms are given.
The current investigation included all of exotic species in Iraq, which are not collected during this study.
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A laboratory experiment was carried out in the laboratories of College of Agricultural Engineering Sciences, University of Baghdad in 2017. Three factors were studied; Sorghum bicolor L. cultivars (Inqath, Rabeh and Buhoth70), primed and unprimed seed, and salt stress (0, 6, 9 and 12 dS.m−1). The aim was to improve germination and seedling growth under salt stress. The results showed significant superiority of Buhoth70 cultivar compared to others, significantly superiority of primed seed compared to the unprimed and significant negative impact as long as increasing levels of salt stress at germination ratio, plumule length, dry seedling weight and seedling vigor index. The interaction between cultivars, priming and salt stress showed that
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The skirt foundation is one of the powerful types of foundations to resist the lateral loads produced from natural forces, such as earthquakes and wind action, or from the type of structures, such as oil platforms and offshore wind turbines.
This research experimentally investigated the response of skirted footing resting on sandy soil of different states to lateral applications of loads on a small-scale physical model manufactured for this purpose. The parameters studied are the dista
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This research aims to solve the nonlinear model formulated in a system of differential equations with an initial value problem (IVP) represented in COVID-19 mathematical epidemiology model as an application using new approach: Approximate Shrunken are proposed to solve such model under investigation, which combines classic numerical method and numerical simulation techniques in an effective statistical form which is shrunken estimation formula. Two numerical simulation methods are used firstly to solve this model: Mean Monte Carlo Runge-Kutta and Mean Latin Hypercube Runge-Kutta Methods. Then two approximate simulation methods are proposed to solve the current study. The results of the proposed approximate shrunken methods and the numerical
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Objectives: To determine the contributing risk factors to adult nephrolithiasis patients.
Methodology: A descriptive study was conducted to determine the contributing risk factors to
Adults nephrolithiasis starting from December 2007 to September 2008. A purposive "nonprobability"
sample of (100) patients with nephrolithiasis was selected of those who were
admitted to the hospitals, attending the Urology Consultation Clinic and Extracorporeal Shock
Wave Lithotripsy Department. The study instrument consists of two parts. The first part is
related to the patients' demographic variables and the second part is constructed to serve the
purpose of the study. The total number of items in the questionnaire was (85) ones.
The research deals with one of the urban problems facing cities, namely the existence of neglected urban spaces that need to be activated , These spaces give a negative image of the city, is not conducive to life and social interactions or the city has a one distinctive urban experience, leading to a reduction peoples' confidence in revisiting of those areas, hinder the rest of the activities in that region . Because these spaces are of the basic components of the city and give it its identity through the elements and entities that constitute it , The idea of research emerged in the reclaiming of these spaces within contemporary urban trends and the activation of flexible , short-term and inovation for that purpose with
... Show MoreKriging, a geostatistical technique, has been used for many years to evaluate groundwater quality. The best estimation data for unsampled points were determined by using this method depending on measured variables for an area. The groundwater contaminants assessment worldwide was found through many kriging methods. The present paper shows a review of the most known methods of kriging that were used in estimating and mapping the groundwater quality. Indicator kriging, simple kriging, cokriging, ordinary kriging, disjunctive kriging and lognormal kriging are the most used techniques. In addition, the concept of the disjunctive kriging method was explained in this work to be easily understood.
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It is well known that sonography is not the first choice in detecting early breast tumors. Improving the resolution of breast sonographic image is the goal of many workers to make sonography a first choice examination as it is safe and easy procedure as well as cost effective. In this study, infrared light exposure of breast prior to ultrasound examination was implemented to see its effect on resolution of sonographic image. Results showed that significant improvement was obtained in 60% of cases.