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: Mental health problems are reflected and linked to human behavior in many aspects. Medical students are susceptible to a wide variety of events that compromise their mental well-being, social life as well as their academic achievements. AIM: This study aimed to find the impact of social support on medical students’ behavior in Iraq via assessing their depression, anxiety, and stress status. METHODS: A cross-sectional online survey-based study targeted all medical students in Iraq. The employed questionnaires covered mental health status of participants by evaluating their perceptions of depression, anxiety, and stress using. Data were analyzed using the Statistical Analysis System. RESULTS: The study revealed a signifi
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The wide use of pesticides in recent years leads to rapid distribution of these pollutants in the environment (air, water and soil).They were transported by means of air or water to biological ecosystems. They become more toxic through the processes of biological magnification while some of them persist for along period.The aim of this work is to show the negative effect that chemical pesticides causes, and in the same to show their side effect on the environment and health in Iraq. We could conclude that the bad use of these chemicals could cause an urgent impact now or in the future. Governmental offices dealing with these materials should take the right measures to minimize the danger and the misuse of these chemicals by seeking alternat
... Show MoreThe research was performed in order to investigate the prevalence of Eimeria spp in buffalo. Coccidiosis, is a common livestock disease include water buffaloes and nothing is known about the most pathogenic species of Eimeria. Since the highest prevalence of oocyst shedding and incidence of disease occurs in buffalo calves less than one year of age. The omnipresent occurrence and negative effects of the infection on health and buffalo growth output are taken into account. Therefore, both farmers and veterinarians should pay greater attention to infections with Eimeria spp. And there is little analysis of data reported in Iraq and the world regarding Eimeria infection in river buffalo spp.
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Objectives: To Assess the Effect of Physical Status of Polycystic Ovarian Syndrome on Women in Reproductive Age,
To Find out the Relationship Between Polycystic Ovarian Syndrome and Women's Physical Health (Acne , Hirsutism ,
Weight Gain , Irregular Menstrual Period),&To Identify the Association of Physical Status to polycystic ovarian
syndrome and Some Socio Demographic Characteristic (Age ,Occupation & Obesity ), and Reproductive
Characteristic(Gravida ,Para ,Abortion &Menstrual Regularity).
Methodology :a descriptive analytical study was conduct on Non-probability (purposive sample) of (100)women who
suffering from polycystic ovarian syndrome in reproductive age in infertility counseling from three hospit
Background:The technology of nanoparticles has been expanded to many aspects of modern life. Titanium dioxide nanoparticles were of many nanomaterials utilized in biomedical applications. The interactions between nanoparticles and proteins are believed to be the base for the biological effect of the nanoparticles. The oxidation reaction of many substances is catalyzed by oxidizing enzymes called peroxidases. The activity of salivary peroxidase is elevated with periodontal diseases. the aim ofthis study is to examine the action of titanium dioxide nanoparticles on salivary peroxidase activity.Material and method75 participants were enrolled in this study—Periodontitis group with 44 participants and the non-periodontitis group with 31 pa
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The advancement of cement alternatives in the construction materials industry is fundamental to sustainable development. Geopolymer is the optimal substitute for ordinary Portland cement, which produces 80% less CO2 emissions than ordinary Portland cement. Metakaolin was used as one of the raw materials in the geopolymerization process. This research examines the influence of three different percentages of sulfate (0.00038, 1.532, and 16.24) % in sand per molarity of NaOH on the compressive strength of metakaolin-based geopolymer mortar (MK-GPM). Samples were prepared with two different molarities (8M and 12M) and cured at room temperature. The best compressive strength value (56.98MPa) was recorded with 12M w
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Whereas conventional methods of teaching history do not meet the sometimes purpose has suggested some educators strategies modern help to improve the level of students in the education process through activating prior knowledge and employed in positions of current learning, and focus attention on the points and the outstanding elements of the content and practice techniques Calendar criticof ideas and meanings and mental and linguistic activities used to verify the extent of reaching understanding. &n
... Show MoreIn This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
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this research is to identify the level of information awareness of the chemistry students in their fourth year studying at Ibn Al-Haytham Education College of pure sciences at the University of Baghdad. The research sample consisted of (107) male and female students out of the total number of (153) students studying during the (2017-2018) academic year, The sample therefore represents 71% of the total students. The research methodology used consisted of two parts. The first part is concerned with measuring information awareness using a multiple choice type of test related to (40) issues. The students were required to select the between (5) alternative answers for each issue. The objectives of the test and the issues used are to measure the
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