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:
This research seeks to test the influence of intellectual capital as an explanatory variable and its components (human capital, structural capital, relational capital) and sustainable competitive performance as a responsive variable and its components (reducing service delivery cycle time, rapid response to market demand, increasing customer satisfaction, providing better Quality of service, increasing market share)” through a field study, and here the research problem was diagnosed in an attempt to answer the following question: Is there awareness among the senior management within the private colle
... Show MoreThe research aims to reveal the impact of developmental leadership in its dimensions (ideal model, interest in employees, inspiration and motivation) as an independent variable in achieving adaptive performance in its dimensions (Creative problem solving, learning and motivation, Training efforts, adaptability, work stress management, dealing with crises and emergencies) as a dependent variable, and the research aims to enhance the quality of developmental leadership in the research sample through this leadership style, which is a modern style and is still under research and study with a focus on the benefit of adaptive performance From a psychological and organizational research sample consisting of (106) respondents from the middle adm
... Show MorePolycystic ovary syndrome (PCOS) is the most endocrine problem in women of regenerative age. PCOS women typically belong to an age and sex group which is at higher risk for severe coronavirus disease (COVID-19). COVID-19 targets cells through angiotensin-converting enzyme 2 (ACE2) receptor presents on cells in veins, lungs, heart, digestion tracts, and kidneys. Renin-Angiotensin System (RAS) over activity has likewise been described in metabolic disorders; type 2 diabetes mellitus (T2DM), and conditions shared by women with polycystic ovary condition. The point of this study is to know the job of renin and ACE2 in PCOS and coronavirus and its relationship with hormones and other metabolic parameters related. The study groups consist of 1
... Show MoreDifferent parameters of double pipe helical coil were investigation experimentally. Four coils were used; three with a curvature ratio (0.037, 0.031, and 0.028) and 11mm diameter of the inner tube while the fourth with 0.033 curvature ratio and 13 mm diameter of the inner tube. The hot water flow in the inner tube whereas the cold water flows in the annulus. The inlet temperatures of hot and cold water are 50 0C and 18 0C respectively. The inner mass flow rate ranges from 0.0167 to 0.0583 kg/s. The results show the Nusselt number increase with increase curvature ratio. The Nusselt number of the coil with 0.037 curvature ratio increases by approximately 12.3 % as compare with 0.028 curvature ratio. The results also r
... Show MoreThe research aims to enrich the subject of marketing deception, which is still in the concept stage at the level of the research sample and to allow future researchers to contribute to addressing the concept of marketing deception and linking it with other variables. The research problem is that is there a correlation between marketing deception and organizational reputation in Baghdad assets. What is the reflection of marketing deception on the organizational reputation in the assets of Baghdad? The research is concerned with shedding light on the reputation of the organization in terms of frequency of purchase, place of purchase, brand loyalty, and knowing the impact of marketing deception on these fact
... Show More?Natural Occurrence of aflatoxin Bi and B2 was investigated monthly in paddy rice stored for duration of six months. Aflatoxin B| was detected at the beginning of storage. The concentration of aflatoxin Bi in paddy and polished rice was found to be (0.3 and ()) ppb respectively while aflatoxin B2 W'as not detected in both paddy and polished rice afler six months of storage, concentration of aflatoxin Bi ‘ ’ ' reached 3 ppb in paddy rice and 0.9 ppb in polished rice, while the study proved that the concentration of aflatoxin in paddy rice was higher than polished rice as a result of processing which reduce the toxin
Social marketing seeks to develop and integrate marketing concepts with other approaches to social change and aims to influence behaviors that benefit individuals and societies for the social good. The study investigates the type and level of influence of social marketing on customer behavior in tourism companies in Baghdad (Iraq). The sample size of the study is 135 people comprising directors, assistant directors, and marketing staff in tourism companies in Baghdad. A questionnaire was used as a tool to collect data and information, and was prepared by the researcher after it underwent validity, stability, and arbitration tests. The data was analyzed using the statistical program (SPSS v. 25, AMOS v. 23) and statistical methods have been
... Show MoreThis study aimed to investigat the effect of Carbon tetrachloride CCl4 and Nigella
sativa oil on histological changes of liver. It was used only (20) immature male rats. to study
the effect of Carbon tetrachloride CCl4 and Nigella sativa oil on changes. The rats were
randomly divided into equal groups as follows. First group was injected intra dermally with
0.1 ml, normal saline (two times per weeks). This group was considered as control group .The
second group was injected intra dermally with (Carbon tetrachloride CCl4 ml / 100g ) of body
weight for ( two times per weeks was injected for (8weeks) . The third group It was orally
given 0.1 ml dose of Nigella sativa oil, it was injected for (8weeks).The fourth g
Reactive Powder Concrete (RPC) is one of the most advanced recent high compressive strength concrete. This work explored the effects of using glass waste as a fractional replacement for fine aggregate in reactive powder concrete at levels of 0%, 25%, 50%, and 100%. Linear and mass attenuation coefficients have been calculated as a function of the sample's thickness and bremsstrahlung energy. These coefficients were obtained using energy selective scintillation response to bremsstrahlung having an energy ranging from (0.1-1.1) MeV. In addition, the half-value thickness of the samples prepared has been investigated. It was found that there is a reversal association between the attenuation coefficient and the energy of the bremsstrahlu
... Show MoreABSTRACTBackground: In Iraq smoking is a common habit in both the urban and rural areas. There are many respiratory diseases like chronic bronchitis, bronchial carcinoma and emphysema which are related to chronic tobacco smoking.Objectives: To study the effect of tobacco smoking on the respiratory system, to establish a correlation between chronic tobacco smoking and its effects on the parameters which were studied and to create awareness in tobacco smokers about the effects of tobacco on their healthMethod: In this study 100 male subjects, 50 chronic smokers and 50 non- smokers were assessed for their pulmonary function tests by using a computerized spirometer.Results: Almost all their respiratory parameters were significantly reduced.
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