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.
Background: Obesity increases the host’s susceptibility by modulating the immune and inflammatory systems in a manner that predisposes to inflammatory tissue destruction and leaves an individual at greater risk of periodontitis. Melatonin is a pineal secretory product involved in numerous actions, such as regulation of internal biological clocks and energy metabolism, and it functions as an antioxidant and anti-inflammatory agent. There exists a substantial amount of evidence supporting the beneficial effect of melatonin supplementation on obesity and its complications. Aim of the study: To investigate the effects of systemic melatonin intake on periodontal health status and lipid profiles in obese periodontitis patients. Subjects and met
... Show MoreAbstract: In recent times, global attention has increasingly focused on the critical issue of environmental sustainability, owing to escalating environmental degradation exacerbated by the utilization of green spaces and technological innovation. This phenomenon necessitates thorough examination, prompting the present study to scrutinize the impact of various factors, namely green spaces, technological innovation, environmental taxes, renewable energy consumption (REC), inflation, and economic growth (EG), on environmental sustainability within the context of Iraq. Secondary data extracted from the World Development Indicators (WDI) spanning the period from 1991 to 2022 served as the foundation for this investigation. Methodologically, the
... Show MoreIn this study, an analysis of the synoptic characteristics, causes and mechanisms of Kahlaa tornado event was carried out. This tornado occurred on 10:30 UTC (1:30 pm Iraq Local Time) on 14 April 2016 to the north of Kahlaa town in Maysan governorate. We analyzed surface and upper charts, weather conditions, the damage indices, the dynamical features and the instability of the tornado. The analysis showed that there was a low pressure system which was an extension of the Monsoon low in addition to a supercell thunderstorm and a jet stream aloft. The cold trough and high relative vorticity at 500 hPa level, the humid warm wind blowing from the south and the dry cold wind from the north contributed to the initiation of the tornado. Accordi
... Show MoreTigris River is one of the main important surface water resources in Iraq. This necessitates continuous study of its quality . The present study is concerned with the characteristics and quality of Tigris water passing through in Baghdad city. (eight) samples were collected from the river in the area Grea't City. The study periods were carried over four season, which has been sampled once represent the every season. First sampling 12-11-2012 represent the autumn season The second sampling 20-1-2013 to represent the winter season. The third in 25-3- 2013 to represent the Springer season. The fourth during 29-5-2013 to represent the summer spring season. In order to specify the water quality, a group of physical and chemical analyses have bee
... Show MoreThe research aims to determine the impact of Human Resources Accounting (HRA) on employee’s performance. The research’s problem was embodied in the lack of interest in HRA, which was reflected on the performance of employees in the Ministry of Education; the research adopted the descriptive-analytical approach, and the research community included the directors of departments and people at the headquarters of the Ministry of Education. The sample size was (224) individuals from the total community of 533. The questionnaire was adopted as the main tool for collecting data and information, as well as the interviews that were conducted by the researcher. In order to analyze t
... Show MoreThe current research aims to diagnose the type and level of influence of social media, whose dimensions are represented by (attitudes towards social media marketing, knowledge and use of social media, influence on the Internet and social media, following up on social media) on customer behavior in its dimensions (attracting attention, raising Interest, desire creation, customer response), and the research sought to answer questions related to the research problem by testing the main hypotheses to explore correlations and influence between the two variables, and to achieve research hypothesis tests, the field study was used, as the research sample reached (135) individuals from the director and the assistant director And marketing personnel
... Show Morethis research paper aims at measuring and analyzing the influence of the stock exchange on the economic development in the Kingdom. This is done through comparing the Gross Domestic Product (GDP) as a changeable factor affiliated with some independent variables in the KSA stock exchange. These variables are (All Share Index {TASI}, Market Value, Trade Volume Index, number of companies and number of shares). The study covers the period from 2003 to 2017 and adapts the measuring method in analyzing this relation using the Multiple Linear Regression (Stepwise) and (SPSS). The study affirmed the validity of the
... Show MoreThe current research aims to diagnose the nature of the relation between dynamic capabilities as an independent variable and competitive advantage as a respondent variable, and identify the role of each of them in achieving the required performance of the organizations and adapt to the rapid environmental changes. The research was applied to the Iraqi Cement State Company one of the formations of the Iraqi Ministry of Industry and Minerals, and based on the importance of the subject matter of the research and the importance of the research sample and company of inquiry, The researcher adopted the descriptive analytical method in completing his research. The sample of the research was Intention
... Show MoreIncident laser power and concentration effects on fluorescence emission from DCM dye in PMMA polymer have been investigated. Different concentrations of the dye were used. It was found that the fluorescence intensity increased with increasing of the concentration of the dye, with a red shift. In addition, it was found that the fluorescence intensity increased with the increase of the incident laser power I0.