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.
Portable and stationary electrical generators became quite popular in Iraq soon after the shortage in national electrical
energy after 2003. Multi step risk assessment process is used in this study in the assessment of risks caused by
contamination of indoor air by lead particles emitted from domestic electrical generators. Two portable electrical
generators are tested under controlled indoor conditions (Radial LG (0.9 keV) fueled with benzene and oil and TigMax
(3 keV), fueled with benzene only). Lead particles in air were sampled by using portable dust sampler (Sniffer, L-30).
The atmospheric particulate sampling process is carried out in a flat located in the first floor of a three stories building
located in Baghdad
The Yemen Kings and gaverners allered notable services to the pilgrims, who
were in their way to perform the pilgrimage to Mecca. Among them Al-Hysen Ibn
Salama (dead 384, Aih). The governer of Al- Zeadiea state, who concern about
pilgrimage route from its beginning at Hudrumot to its end at Mecca Al Makruma, the
distant was estimated by 60th days to pass the way he also eastablished asystem of
water “artesian wells” as long as the pilgrimage way also setting up large Mosqeses
and Marking out the way of the caravans of pilgrimage to save these caravans from
lossing the right way, he setting up under ground water chanal started from Arafat to
holy Mecca in order to ensure water supplies for the erea. This proje
Abstract:
Most of the studies on this subject, small industrial projects, by researchers and scholars in the economic field show the great and increasing importance of doing this kind of projects, the extent of which can be determined by the contribution of these projects to indicators and macroeconomic and sectorial variables. So this research aims to show the extent of the economic contribution of projects in selected international experiences and in the Iraqi economy. As international experiences have provided the opportunity for the progress and growth of small projects in their economies, which led to an increase in the contribution of these projects in the recruitment of economically active manpower, in added
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The study aimed to determine of some Optimum conditions for bioremediation and removing of seven mineral elements included hexavalent chromium, nickel, cobalt, cadmium, lead, iron and copper as either alone or in group by living and heat treated cells of baker’s yeast Saccharomyces cerevisiae. The dried baker's yeast from Aldnaamaya China Company was used in this study. Biochemical tests was used to ensure yeast belonging to S. cerevisiae and then used to remove the mentioned mineral elementes under different conditions which included incubation period, pH, and temperature. It was found that the best of these conditions was 60 minutes for duration of incubation, 6 for pH, 25 ᵒC for temperature. During the study the behavior of living
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Iraqi conventional gasoline characterized by its low octane number not exceed 82 and high lead and sulfur content. In this paper tri-component or ternary, blends of gasoline, ethanol, and methanol presented as an alternative fuel for Iraqi conventional gasoline. The study conducted by using GEM blend that equals E85 blend in octane rating. The used GEM selected from Turner, 2010 collection. G37 E20 M43 (37% gasoline + 20% ethanol+ 43% methanol) was chosen as GEM in present study. This blend used in multi-cylinder Mercedes engine, and the engine performance, and emitted emissions compared with that produced by a gasoline engine.
The results show that this blend can formulate with available Iraqi pro
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The grey system model GM(1,1) is the model of the prediction of the time series and the basis of the grey theory. This research presents the methods for estimating parameters of the grey model GM(1,1) is the accumulative method (ACC), the exponential method (EXP), modified exponential method (Mod EXP) and the Particle Swarm Optimization method (PSO). These methods were compared based on the Mean square error (MSE) and the Mean Absolute percentage error (MAPE) as a basis comparator and the simulation method was adopted for the best of the four methods, The best method was obtained and then applied to real data. This data represents the consumption rate of two types of oils a he
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The City of Ember is a very interesting novel that is although intended for young readers, have so many layers and messages that are misunderstood. In this research, both the novel and the film adaptation are studied with the intent to decode the warning messages that the novelist and the director tried to introduce to the audience. The research studies four vital messages; the first message is that history repeats itself for the novel has many allusions to the history of Jews and their painful holocaust and even goes back in history the days of Moses and the Exodus, the second message tackles the conspiracy theory that states nothing happens by accident and that everything is planned and connected hence comes the third message
... Show MoreThe purpose of this study is to diagnose factors that effect Thi-Qar behavioral intention to use internet. A sample of (127) internet users of university staff was taken in the study and were analyzed by using path analyze . The study concluded that there is a set of affecting correlation. It was founded that exogenous variables (gender, income, perceived fun, perceived usefulness, Image, and ease of use) has significant effect on endogenous (behavioral intention) . The result of analysis indicated that image hopeful gained users comes first, ease of use secondly, perceived fan and perceived usefulness on (dependent variables (daily internet usage and diversity of internet usage. Implication of these result are discussed . the st
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The main idea of this research is that the researcher believes that media research remains useless unless its goals and results are achieved by using the correct scientific tools. The researcher chooses 100 research papers of about 35% of the published ones, 10 of them are excluded because they are outside media. We use a simple and randomized sample including the three departments of media: journalism, television and radio journalism and public relations. The researcher adopts statistical methods such as Fay coefficient, correlation coefficient, Pearson correlation coefficient and straight line equation.
The researcher uses an analytical form followed by analysis of content, them the scale. The results are found in 58 researches, w
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