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.
The city has normal natural state, and the man has a usual movement, change and search for the new .Also, the city has a usual change and transform in its time, place and quality (sizes)structures. The city has a solid memory diving into the past and the future and reflects The real present, and this memory has a timing layers change into real materialistic place making the city has accumulated overlapping circles which is hard to break u , and it broadcasts the lockup timing density ,in which there is no visual record precisely, it is just like((the social record)) that evaluates the un visual relationships between the components and parts of the city (community and form) in a visual quiet exhibition and transform change inside.
... Show MoreNew Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-
... Show More2- amino -5- thiol-1,3,4- thiadiazole (S1) was prepared by cyclic locking of thiosemicarbazide in the presence of anhydrous sodium carbonate and CS2. diazotization of (S1) compound gave diazonium salt (S2) that reacts with different activated aromatic compounds to get the following azo compounds ,2 [(4- aminophenyl) diazenyl ] 1,3,4- thiazdiazole-5- thiol (S3) ,2-[4-amino- 1-naphthyl diazenyl] -1,3,4 – thiazdiazole-5-thiol (S4) , 3-amino-4-[(5- mercapto -1,3,4- thiadiazole -2-yl) diazenyl ] phenol(S5) ,1-[(5-mercapto-1,3,4-thiadiazole-2-yl) diazenyl] -2-naphthol (S6) , 5-{[4-(dimethylamino) phenyl] diazenyl}-1,3,4-thiadiazole-2- thiol(S7) ,5-{[4-(diethylamino) phenyl] diazenyl}-1,3,4- thiadiazole-2- thiol(S8) ,2- amino-5-[(5-mercapto-1,3
... Show MoreABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.
The article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
... Show MoreThe research aims at measuring the impact of visual media on the development of the tourism services sector, which is a field study for the public. It aims at determining the impact of visual media on tourism sector development, clarifying the concept of visual media and its functions and studying the role of media in the development of tourism culture among the public. For a sample of the employees of the University of Baghdad, consisting of (120) male and female. A questionnaire was prepared for this purpose consisting of (21) questions distributed to the sample. The data were analyzed and the hypotheses were tested using the statistical program spss to unload the results and calculate the frequencies, percentages and correlati
... Show MoreRepresents a supervisory and oversight role of the Central Bank towards finding a sober banking sector, as the procedures , regulations and laws that the Central Bank insists on its implementation with the utmost precision, and that was to protect depositors and shareholders' class basis rights, but it is in the interest of the bank in the end, as it seeks to improve the performance of commercial banks and vaccinated against falling into the blunders, they also contribute to building a sober and stable banking sector and security contributes to the welfare and employment optimization of economic resources, and treatment of research (and the presence of banks decline in financial performance, according to financial performance indic
... Show MoreThe aim of this study was to identify the effectiveness of using generative learning model in learning kinetic series on rings and horizontal bar in artistic gymnastics for men ,Also, the two groups were better in learning the two series of movements on the rings and horizontal bar . The experimental method was used to design two parallel groups with pretested and posttest .The sample included third graders at the College of Physical Education and Sports Sciences - University of Baghdad ,The third class (d) was chosen to represent the control group that applied the curriculum in the college, with (12) students per group. After conducting the tribal tests, the main experiment was carried out for (8) weeks at the rate of two units per week di
... Show MoreA gracious invitation was extended to us on 9/11/2002 AD, by the University of Tikrit / the Preparatory Committee, for a symposium (Sheikh Daoud Al-Tikriti, and his Scientific Effects), to participate in it.
The symposium was scheduled to be held on the 25th and 26th of March 2003 AD, but God Almighty decreed that our country be occupied, so the Preparatory Committee set another date for the symposium on 10/21/2003 AD.
It was not possible for the symposium to be held until 25-26/4/2004 AD, and many researchers attended, who were assigned to investigate some manuscripts of Sheikh Dawood (may God have mercy on him) or to write about his personal and scientific biography.
And God (Glory be to Him) did not enable us to attend, becau