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.
In this research, geopolymer mortar had to be designed with 50% to 50% slag and fly ash with and without 1% micro steel fiber at curing temperature of 240℃. The molarity of alkaline solution adjusted with 12 molar sodium hydroxid to sodium silicate was 2 to 1, reaspectivly. The heat of curing increased the geopolymerization proceses of geoplymer mortar, which led to increasing strength, giving the best result and early curing age. The heat was applied for two days by four hours each day. It was discovered in the impact test that the value first crack of each mix was somewhat similar, but the failure increased 72% for the mixture that did not contain fiber. For the energy observation results it was shown that the mixt
... Show More
(2)
In this paper, construction microwaves induced plasma jet(MIPJ) system. This system was used to produce a non-thermal plasma jet at atmospheric pressure, at standard frequency of 2.45 GHz and microwave power of 800 W. The working gas Argon (Ar) was supplied to flow through the torch with adjustable flow rate by using flow meter, to diagnose microwave plasma optical emission spectroscopy(OES) was used to measure the important plasma parameters such as electron temperature (Te), residence time (Rt), plasma frequency (?pe), collisional skin depth (?), plasma conductivity (?dc), Debye length(?D). Also, the density of the plasma electron is calculated with the use of Stark broadened profiles
(19)
(7)
(12)
(13)
In this work, the spectra of plasma glow produced by Nd:YAG laser operated at 1.064 μm on Al-Mg alloys with same molar ratio samples in air were analyzed by comparing the atomic lines of aluminum and magnesium with that of strong standard lines. The effect of laser energies on spectral lines, produced by laser ablation, were investigated using optical spectroscopy, the electron density was measured utilizing the Stark broadening of magnesium-aluminum lines and the electron temperature was calculated from the standard Boltzmann plot method. The results that show the electron temperature increases in magnesium and aluminum targets but decreases in magnesium: aluminum alloy target, also show the electron density increase all the aluminum,
... Show More
(2)
The capacity factor is the main factor in assessing the efficiency of wind Turbine. This paper presents a procedure to find the optimal wind turbine for five different locations in Iraq based on finding the highest capacity factor of wind turbine for different locations. The wind data for twelve successive years (2009-2020) of five locations in Iraq are collected and analyzed. The longitudes and latitudes of the candidate sites are (44.3661o E, 33.3152o N), (47.7738o E, 30.5258o N), (45.8160o E, 32.5165o N), (44.33265o E, 32.0107o N) and (46.25691o E, 31.0510o N) for Baghdad, Basrah, Al-Kut, Al-Najaf, and Al-Nasiriyah respectively. The average wind velocity, standard deviation, Weibull shape and scale factors, and probability density functi
... Show More
(2)
(1)
(1)
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.