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 article, the high accuracy and effectiveness of forecasting global gold prices are verified using a hybrid machine learning algorithm incorporating an Adaptive Neuro-Fuzzy Inference System (ANFIS) model with Particle Swarm Optimization (PSO) and Gray Wolf Optimizer (GWO). The hybrid approach had successes that enabled it to be a good strategy for practical use. The ARIMA-ANFIS hybrid methodology was used to forecast global gold prices. The ARIMA model is implemented on real data, and then its nonlinear residuals are predicted by ANFIS, ANFIS-PSO, and ANFIS-GWO. The results indicate that hybrid models improve the accuracy of single ARIMA and ANFIS models in forecasting. Finally, a comparison was made between the hybrid foreca
... Show More
(3)
This study was designed to evaluate the role of single session autologous facial fat grafting in correcting facial asymmetries after mixing it with platelet-rich fibrin (PRF) and injecting them into rich vascular facial muscular plane.
Fifteen patients (12 females and 3 males) with age ranging from 18 years to 40 years were included in this study and followed up during 6 months, all the patients were treated in the Al-Shaheed Ghazi Al-Hariri for specialized surgeries hospital (Medical City, Baghdad, Iraq).
Auto
(6)
(6)
The study aimed to measure the concentration of some heavy metal elements and represented by (Pb, Cd,Cu) through the use of atomic absorption spectrometer Flame AAS-7000 type SHIMADZU underwent a process modeling to twelve samples from the soil of electricity Dezlat al Jadiriyah station in the Baghdad University compound at a depth of 30-60 cm from the surface and divided the samples into two groups first included six samples from inside the station while the second included six samples from outside the station. For the element of Pb was higher concentration reached by 29.32ppm and less concentration 17.56ppm. were elements Cd and Cu are growing and less and proportions of certain while the highest concentration of copper 9.69 ppm and le
... Show MoreThis research analyses the tweets of Iraqi politicians (leaders) that took place simultaneously with the formation of the Iraqi government after the elections in 2018. The formation of the Iraqi government was considered one of the most critical issues that emerged in the political process to which the Iraqi media as well as social networking sites paid considerable attention. In this regard, Iraqi political leaders have published many tweets concerning the formation of the government, some of them have caused great controversy in the political climate. As Twitter is one of the most digital platforms that have been widely used on the global scale in recent years, politicians have employed it to publish their opinions, ideas, and to excha
... Show More
(1)
Background: Any child with Down's syndrome does not develop in the same manner as normal child. Therefore, the child should not be viewed as being like everyone else. Developmental enamel defects in primary teeth have been found at least twice as frequently in disabled children as in control children. Down's syndrome consumed protein more than the recommended daily allowance compared to other disabled groups. Therefore, the aim of this study was to investigate developmental defects of enamel and their relations to nutrient intake among Down's syndrome children in comparison to normal children. Materials and Methods: A sample consisted of fifty institutionalized Down's syndrome children (study group) and 50 normal children (control group)
... Show Morecreating unique exercises utilizing a teaching approach that works with the research sample, determining how special exercises affect the development of torso flexibility, and determining how special exercises affect the development of bow ability. Activate the search The results of the pre- and post-tests for the control and experimental research groups show a statistically significant association that is favoring the post-test in the development of bow skill performance Using the experimental technique, the researcher set up one group and gave them two tests (pre and post) based on scientific theories that made sense for the topic at hand. Forty adolescent wrestlers from the Adhamiya Club in the Baghdad Governorate were recognized
... Show More
In the lifetime process in some systems, most data cannot belong to one single population. In fact, it can represent several subpopulations. In such a case, the known distribution cannot be used to model data. Instead, a mixture of distribution is used to modulate the data and classify them into several subgroups. The mixture of Rayleigh distribution is best to be used with the lifetime process. This paper aims to infer model parameters by the expectation-maximization (EM) algorithm through the maximum likelihood function. The technique is applied to simulated data by following several scenarios. The accuracy of estimation has been examined by the average mean square error (AMSE) and the average classification success rate (ACSR). T
... Show More
(5)
(2)
Moisture damage is a primary mode of distress occurring in hot mix asphalt (HMA) pavements in Iraq. Because of the loss of bond, or stripping, caused by the presence of moisture between the asphalt and aggregate, which is a problem in some areas and can be severe in some cases, it is requires to evaluate the design asphalt mixture to moisture susceptibility. Many factors such as aggregate characteristics, asphalt characteristics, environment, traffic, construction practices and drainage can contribute to stripping. Asphalt concrete mixes were prepared at their optimum asphalt content by superpave system and then tested to evaluate their engineering properties, which include tensile strength, resilient modulus, and perman
... Show More