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.
Despite the global economic downturn, online e-commerce, especially the sale of counterfeit goods, continues to witness a rise in sales, and one of the important players in e-commerce is the owners of e-commerce auction sites. Although they do not have a direct role in trademark infringement, they still consider them indirectly responsible (secondary liability) for infringing on their trademarks. Thus, many cases have been filed by the owners of the original trademarks (which have been infringed by persons who have sold some of the goods and products that are imitating their marks through some electronic auctions) against the owners of those auctions. In view of the international character of the Internet, in different countries, and despit
... Show MoreABSTRACT: BACKGROUND: Arthroscopic knee surgeries are performed in very large numbers worldwide, and in spite of relatively low complication rate, but the total number is significant. Some of these complications are due to tourniquet use and can be serious. OBJECTIVE: Is to asses if automated pump (with or without) dilute epinephrine saline irrigation can replace the tourniquet use in soft tissue arthroscopic knee surgeries. PATIENTS AND METHODS: 36 patients (9 females 25 % and 27 males 75 %) were included in this prospective experimental nonrandomized study, and were necessitated soft tissue arthroscopic knee surgeries. Patients were divided into two groups, in group A (patients) tourniquet and automated pump were used. In group B (18 pati
... Show Moreoday deep ocean life has not been discovered by humans including many secret world things to be explored. The researcher has focused on underwater optical wireless communications using various kinds of complex digital Signal processing most of them used in air and starting applied in underwater communication. The Internet of Things (IoT) uses underwater called Internet of Underwater Things (IoUT) applications to explore the underwater world with other devices. However, the difference in concentration between air and water surfaces is not easy making wireless communication more complicated. Visible light passes the water's surface with scattering and distortion inside the water and each color of light has different attenuation the blue laser
... Show MoreForeign direct investment (FDI) has been viewed as a power affecting economic growth (EG) directly and indirectly during the past few decades. This paper reviewed an amount of researches examining the relationships between FDI and EG, especially the effects of FDI on EG, from 1994 up to 2012. The results show that the main finding of the FDI-EG relation is significantly positive, but in some cases it is negative or even null. And within the relation, there exist several influencing factors such as the adequate levels of human capital, the well-developed financial markets, the complementarity between domestic and foreign investment and the open trade regimes, etc.
The effect of linear thermal stratification in stable stationary ambient fluid on free convective flow of a viscous incompressible fluid along a plane wall is numerically investigated in the present work. The governing equations of continuity, momentum and energy are solved numerically using finite difference method with Alternating Direct implicit Scheme. The velocity, temperature distributions
and the Nusselt number are discussed numerically for various values of physical parameters and presented through graphs. ANSYS program also used to solve the problem. The results show that the effect of stratification parameter is marginalized with the increase in Prandtl number, and the increase in Grashof number does not practically vary the
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In IRAQ, the air conditioners are the principal cause of high electrical demand. In summer, the outer temperature sometimes exceeds 500C which significantly effects on the A/C system performance and power consumed. In the present work, the improvement in mechanical and electrical performance of split A/C system is investigated experimentally and analytically. In this paper, performance and energy saving enhancement of a split-A/C system was experimentally investigated to be efficiently compatible with elevated temperature weathers. This improvement is accomplished via Smart Control System integrate with Proportional-Integral- Differential PID algorithm. The PIC16F877A micro-controller has been programmed with the PID and PWM c
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The most prominant goal aimed at by contemporary islamic ideology is to present Islam to the whole world as a message of God that establishes for man a supreme civilization to accomplish justice, peace, development and prosperity
This mission is hindered by many obstacles that create Islamic ideology crisis such as loss of Comprehensive unifying vision which led to the loss of correct vision. This resulted in a Weakness of Priority arrangement and national interests a accomplishment.
There is also a problem of the curriculum that teaches Islamic ideology .
Another problem is that of the concept taken from Islamic culture.
Also another Problem Is the lack of understanding of
... Show MoreThe water quality index is the most common mathematical way of monitoring water characteristics due to the reasons for the water parameters to identify the type of water and the validity of its use, whether for drinking, agricultural, or industrial purposes. The water arithmetic indicator method was used to evaluate the drinking water of the Al-Muthana project, where the design capacity was (40000) m3/day, and it consists of traditional units used to treat raw water. Based on the water parameters (Turb, TDS, TH, SO4, NO2, NO3, Cl, Mg, and Ca), the evaluation results were that the quality of drinking water is within the second category of the requirements of the WHO (86.658%) and the first category of the standard has not been met du
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<p>Mobility management protocols are very essential in the new research area of Internet of Things (IoT) as the static attributes of nodes are no longer dominant in the current environment. Proxy MIPv6 (PMIPv6) protocol is a network-based mobility management protocol, where the mobility process is relied on the network entities, named, Mobile Access Gateways (MAGs) and Local Mobility Anchor (LMA). PMIPv6 is considered as the most suitable mobility protocol for WSN as it relieves the sensor nodes from participating in the mobility signaling. However, in PMIPv6, a separate signaling is required for each mobile node (MN) registration, which may increase the network signaling overhead and lead to increase the total handoff latency
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It is considered as one of the statistical methods used to describe and estimate the relationship between randomness (Y) and explanatory variables (X). The second is the homogeneity of the variance, in which the dependent variable is a binary response takes two values (One when a specific event occurred and zero when that event did not happen) such as (injured and uninjured, married and unmarried) and that a large number of explanatory variables led to the emergence of the problem of linear multiplicity that makes the estimates inaccurate, and the method of greatest possibility and the method of declination of the letter was used in estimating A double-response logistic regression model by adopting the Jackna
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