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.
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.
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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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.
Tax fraud is following different methods of tax evasion (bypassing the laws, instructions and regulations related to tax) by not showing the real taxable income by using laws, instructions and regulations improperly, and because of the weak basic role of forensic accounting in detecting and reducing tax fraud, the problem has become more influential on the state general tax income. The main objective of the research is to identify forensic accounting and the extent to how it can be applied in the General Tax Authority to assist forensic authorities in issuing judgments in fraud cases. To achieve the objectives of the research, the descriptive analytical approach was used to reach the topic of the research, and a questionnaire (co
... Show MoreThis paper introduces a relationship between the independence of polynomials associated with the links of the network, and the Jacobian determinant of these polynomials. Also, it presents a way to simplify a given communication network through an algorithm that splits the network into subnets and reintegrates them into a network that is a general representation or model of the studied network. This model is also represented through a combination of polynomial equations and uses Groebner bases to reach a new simplified network equivalent to the given network, which may make studying the ability to solve the problem of network coding less expensive and much easier.
The aim of this paper is to present a method for solving of system of first order initial value problems of ordinary differential equation by a semi-analytic technique with constructing polynomial solutions for decreasing dangers of lead. The original problem is concerned using two-point osculatory interpolation with the fit equals numbers of derivatives at the end points of an interval [0 , 1].
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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This research is an initial attempt to explore the reality of reform and its concept in Islam, and to describe the presence of educational practices in the Arab-Islamic heritage. The importance of this research lies in addressing a number of important issues related to the contemporary Islamic reform system. The research showed the need for authentic educational reform values that draw their reference from the origins of Islam. The research also emphasized the analysis of the reality of education in the Muslim world and the identification of its problems and the search for solutions through a quick and comprehensive look at the diverse contributions of Muslim thinkers to Islamic educational reform thought, and their active role in addressin
... Show Morethe pursue of social systems history present to us solid evidence that the collapse of that systems be caused by either the stagnancy aftermath maturity or unreal intellectual foundation which lead to sudden collapse, while the capitalism can avoided that intellectual damages due to its dynamic system with appropriate auto adaptation mechanism and use it excellently in the right time.
The globalization had excrete (as one of the capitalism adaptation mechanism) its own targets and its methods in framework of multinationals corporations which consist with capitalism states that employed the international organizations to reconstruction the global economy to serve such targets. So the glob
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