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.
Abstract
The aim of the current research is to identify the Effect of the alternative evaluation strategy on the achievement of fourth-grade female students in the subject of biology. The researchers adopted the zero hypothesis to prove the research objectives, which is there is no statistically significant difference at the level (0.05) between the average scores of the experimental group who study according to the alternative evaluation strategy and the average scores of the control group who study in accordance with the traditional method. The researchers selected the experimental partial adjustment design of the experimental and control groups with the post-test. The researchers intentionally selected (Al-fed
... Show MoreReducing a structure’s self-weight is the main goal and a major challenge for most civil constructions, especially in tall buildings and earthquake-affected buildings. One of the most adopted techniques to reduce the self-weight of concrete structures is applying voids in certain positions through the structure, just like a voided slab or BubbleDeck slab. This research aims to study, experimentally and theoretically, the structural behavior of BubbleDeck reinforced concrete slabs under the effect of harmonic load. Tow-way BubbleDeck slab of 2500mm×2500m×200mm dimensions and uniformly distributed bubbles of 120mm diameter and 160mm spacing c/c was tested experimentally under the effect of harmonic load. Numerical analysis was als
... Show MoreResearch seeks to test the impact of the dimensions of mindfulness on organizational Innovation, proposed in the light of the review literature on two variables of the research, which referred in General to the dynamic relationship between them, as result of weakness of mindfulness as one important factor driving the diversity of innovation and time, ways to sustain and preserve and then support innovations made by creators, weakness in the overall level of organizational Innovation, this represents the problem research, data collection over designing identification, distributed to sample Formed from (30) head Department at a number of colleges of the University of Baghdad, results confirms the validity of resea
... Show MoreThe purpose of the research is to identify the social capital of the Municipality of Samawah Municipality by defining the level of its three dimensions (the structural dimension, the relational dimension and the cognitive dimension) and identifying the appropriate means that contribute to increasing the structural empowerment of the workers in the Municipality of Samawah. Between the social capital and the structural empowerment of the workers. From the perspective of social capital, the researchers examined the correlation and the effect of dimensions (structural, relational, cognitive) on the structural empowerment of the workers and with data collected from a sample of (168) Samawah, which is part of the Ministry of Constructi
... Show MoreThere are different types of corruptions such as administrative, political, economic and financial corruption. The corruption forms also varied such as bribery, nepotism and extortion. All types and forms of corruption play significant role in the all economic variables generally and on investments in particular, and the corruption used to be an intermediate means in reducing the rate of economic growth. The corruption contributes in reducing the domestic investments via pay bribery by investors to officials’ persons for supplemental contracts and tenders which finally leads to reduction in the investment efficiency. The corruption also contributes in rise of operational costs for the investment projects. In additio
... Show MoreSilymarin is derived from the milk thistle plant, and possesses numerous pharmacological actions, including hepatoprotective, anti-inflammatory, antioxidant, and anticancer properties. The aim of the study was to the determination of influence different concentrations of Silymarin on the rumen performance in 30 local lambs (divided into three groups of 10 lambs each). In the first and second groups, 420 and 210 mg kg-1 of silymarin were administered for 8 weeks, and the third group was the control, which received normal saline solution. The parameters evaluated included the level of volatile fatty acids (VFAs), ammonia and pH in the rumen. Furthermore, the in vitro digestibility of ash, protein, fat and dry matter was investigated.
... Show MoreDespite efforts to contain and manage the SARS-CoV-2 outbreak which was declared a public health emergency of international concern in January 2020 by the World Health Organization (WHO), the COVID-19 pandemic still remains a major global challenge. Patients who display the classical symptoms of the infection are easily identified, tested, isolated and monitored. However, many cases of infected asymptomatic patients have been documented. These patients are not easily identified even though many evidences suggest that they can spread the virus to others. How and why these COVID-19 asymptomatic presentations occur remain unclear. The many theories and views are conjectural, and supporting evidences are still needed. In this review, we
... Show MoreAn adaptive nonlinear neural controller to reduce the nonlinear flutter in 2-D wing is proposed in the paper. The nonlinearities in the system come from the quasi steady aerodynamic model and torsional spring in pitch direction. Time domain simulations are used to examine the dynamic aero elastic instabilities of the system (e.g. the onset of flutter and limit cycle oscillation, LCO). The structure of the controller consists of two models :the modified Elman neural network (MENN) and the feed forward multi-layer Perceptron (MLP). The MENN model is trained with off-line and on-line stages to guarantee that the outputs of the model accurately represent the plunge and pitch motion of the wing and this neural model acts as the identifier. Th
... Show MoreThis research explains to us the role of the Islamic religion in the issue of accuracy in speech and work, and how it is closely related to human production in his life, and Islam affirms that his idea is mainly reflected in his production, and how it affects the perception of the meaning of creativity. Therefore, our Islam affirmed the accuracy in every word or work we do to build a society in which people enjoy high quality in ethics and dedication in their work so that the Islamic system depends on humanity to preserve our rights on the other hand the research discusses the deliberate default and how it reflects on our production and how it makes it less good.
Extract from cell culture of medicinal plant like Nigella sativa have been assessed for its cytotoxic properties. Thymol is likely responsible for the theraputic effects of Nigella sativa leaf callus extract. In this short study the inhibitory effect of Nigella sativa leaf callus extract (Thymol) has been studied on Human Lorgnx Epidrmoid Carcinoma (Hep-2) cell line during different exposure period of time (24, 48 and 72 hrs.) using different concentration of the extract (1000, 500, 400, 300, 200 and 100 µg/ml). The optical density of the Hep-2 cells has been readed on 492 nm wave length. Thymol –induced cytotoxicity was (500 µg/ml) which inhibit cell growing compared to the control and this
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