Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
In this work, a simple and very sensitive cloud point extraction (CPE) process was developed for the determination of trace amount of metoclopramide hydrochloride (MTH) in pharmaceutical dosage forms. The method is based on the extraction of the azo-dye results from the coupling reaction of diazotized MTH with p-coumaric acid (p-CA) using nonionic surfactant (Triton X114). The extracted azo-dye in the surfactant rich phase was dissolved in ethanol and detected spectrophotometrically at λmax 480 nm. The reaction was studied using both batch and CPE methods (with and without extraction) and a simple comparison between the two methods was performed. The conditions that may be affected by the extraction process and the sensitivity of m
... Show MoreCharacterized Iraq, being one of the oldest countries where oil was discovered in the Middle East since 1927, and possess a vast oil reserves. In addition, the production and marketing of Iraqi oil continued since 1934 and until the present time. Over the past eight decades, the range of economic benefit of the financial Iraq’s oil resources varied according to the applicable forms of investments in the oil sector in Iraq.
This research included a study
... Show MoreVarious theories have been proposed since in last century to predict the first sighting of a new crescent moon. None of them uses the concept of machine and deep learning to process, interpret and simulate patterns hidden in databases. Many of these theories use interpolation and extrapolation techniques to identify sighting regions through such data. In this study, a pattern recognizer artificial neural network was trained to distinguish between visibility regions. Essential parameters of crescent moon sighting were collected from moon sight datasets and used to build an intelligent system of pattern recognition to predict the crescent sight conditions. The proposed ANN learned the datasets with an accuracy of more than 72% in comp
... Show MoreDoxorubicin (DOX) is an efficient antineoplastic agent with a broad antitumor spectrum; however, doxorubicin-associated cardiotoxic adverse effect through oxidative damage and apoptosis limits its clinical application. Cafestol (Caf) is a naturally occurring diterpene in unfiltered coffee with unique antioxidant, antimutagenic, and anti-inflammatory activities by activating the Nrf2 pathway. The present study aimed to investigate the potential chemoprotective effect of cafestol on DOX-induced cardiotoxicity in rats. Wistar albino rats of both sexes were administered cafestol (5 mg/kg/day) for 14 consecutive days by oral gavage alone or with doxorubicin which was injected as a single dose (15 mg/kg intraperitoneally at day 14) to i
... Show MoreDBN Rashid, IMPAT: International Journal of Research in Humanities, Arts, and Literature, 2016 - Cited by 5
This research tackles the play of Synge "Rider to the Sea" to find out whether the theories of Leech (1983) and Brown and Levinson (1987) can be applied or not to this study. The model of Leech (1983) consists of seven principles and for Brown and Levinson (1987),it consists of two principles of politeness where one of them is positive and the other is negative politeness. It is hypothesed that: 1. There is a relation between the two theories. 2. Synge deals with these theories in such a way to depict his characters. 3. It is also hypothesed that every character deals with these principles in such a way to show the events of the play. The study concludes that there is a relation between the two theories in depicting the characters then it s
... Show MorePraise be to Allah, Lord of the Worlds, and prayers and peace be upon the prophet as a mercy to the worlds and on his family and companions. The phenomenon of suicide is one of the most expanding social phenomena in the world, where many groups of society of different ages try to put an end to their lives, especially young men and girls. The numbers always remain on the rise, and there is no doubt that the one who does this matter, that he has reasons that made him resort to suicide, and despite that, whatever those reasons. However, this is not a justification for the assault on the soul that God has forbidden to infringe on or lead them to perdition, or to what harms them. Modern psychology has tried to explain this phenomenon and try to
... Show MoreThe goal of this paper is to construct the linear code, and its dual which corresponding to classification of projective line PG(1,31), we will present Some important results of coding theory, the generator matrix of every linear code in PG(1,31) is found, A parity check matrix is also found . The mathematical programming language GAP was a main computing tool .