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.
In this study a new ligand ,(potassium 2-carbomethoxy amino-5-trithiocarbonate 1,3,4-thiadiazole) (L) has been prepared from 2-carbomethoxy amino-5-mercapto 1,3,4-thiadiazole with CS2 in alkali media . The product has been isolated and characterized by appropriate physical measurements, vibrational and electronic spectroscopy. The ligand was used to prepare a number of complexes with some metal ions Co(II), Ni(II) and Cu(II). These complexes have been characterized by FT-IR, UV-Vis spectra, molar conductivity, magnetic susceptibility, melting points and atomic absorption measurements. The nickel and copper complexes have an octahedral geometry while cobalt complex has a tetrahedral geometry. The nature of bonding between the metal ion
... Show MoreSome transition metal ions (Cr +3, Co+2 , Ni+2,Cu+2, Zn+2,Ag + ,Cd+2 ) complexes of [(N, N- - Bis(2- hydroxy ethyl) Glycine] (Bicine) have been synthesized and characterized by FTIR ,UV-Visble spectroscopy, atomic absorption, magnetic susceptibility, conductivity measurements and study of the nature of the complexes formed in ethanolic solution following the moleratio method. From the results obtained the following general formola have been given for the prepared complexes [M m+ (Bicine)n]. XH2O
Background: Polymorphisms in the TNF-α gene affect the development and progression of rheumatoid arthritis. Objective: To investigate the associations between (-806 T/C) and (-857 T/C) SNPs with rheumatoid arthritis severity and susceptibility in a sample of Iraqi patients. Methods: A case-control study was conducted in Baghdad, Iraq. Twenty healthy controls and 63 patients confirmed to be newly diagnosed with rheumatoid arthritis were included. Those are divided into two groups (patients and controls), and the patients were further subdivided into severe and mild-moderate groups. Samples from those participants were analyzed for clinical and inflammatory parameter measurements. Genotyping by the Sanger method was performed to stu
... Show MoreAbstract
The current research aims to identify the effectiveness of concept maps in the academic achievement of the art of elegance and fashion for third vocational students. The current research is a quasi-experimental one. The research sample consisted of (74) female students in Al-Saydiyah secondary school for girls, they were divided into two groups: the experimental group and the control group. The following hypothesis was developed: There are no statistically significant differences at the level (0.05) between the average scores of the students who studied the subject using concept maps and the average scores of the students who studied the subject in the traditional method in the post-achievement test. The
... Show MoreResearch includes three axes, the first is the average estimate time of achievement (day) to work oversight, to five supervisory departments in the Office of Financial Supervision Federal and then choose the three control outputs and at the level of each of the five departments above, and after analyzing the data statistically back to us that the distribution of the times of achievement It is the exponential distribution (Exponential Distribution) a parameter (q), and the distribution of normal (Normal Distribution) with two parameters (μ, σ2), and introduced four methods of parameter estimation (q) as well as four modalities parameter to estimate (
... Show MoreThis study is concerned with organizational learning and its impact on total quality management in the education sector. Organizational learning is a process that provides the educational sector with the ability to adapt and respond rapidly to developments and changes in a better way according to its main dimensions (Mental Models, Personal Mastery, Team Learning, Shared Vision, System Thinking) by adopting the philosophy of Total Quality Management (TQM) in accordance with its basic dimensions (leadership, customer satisfaction, participation of workers, continuous improvement, training and education). The main purpose of this study is to know (the impact of the Senge model of organizational learni
... Show MoreThis research aims to find out "the effectiveness of the self-questioning strategy in the achievement of students Phase III institutes of teacher preparation and decision-making in chemistry." The researcher follows approach quasi-experimental with a post-test, and the sample consisted of (27) from " Teachers Training Institute-AL-Byaa "in Directorate of Education Baghdad Karkh / 2 students divided into two unequal groups: experimental its number (14) students studied using reciprocal teaching strategy and control its number (13) students have studied in the usual way.The two groups were equivalent extraneous variables.
The researcher was prepare achievement test consist of 40 items was the adoption of a measure of decision-makin
... Show MoreThe study consisted in the development and use of a practical method to detect and
monitor, analyze and produce maps of changes in land use and land cover in the district of
Mahmudiya in Baghdad during the period 1990-2007 using the applications of remote sensing
techniques and with the assisstant of geographic information systems (GIS),as a valuable
contribution to land degradation studies.
This study is based maiuly on the processing on two subsets of landsat5 TM images picked up
in August 1990 and 2007 respectively in order to facilitate comparision and were thengeometrically and radiometrcally calibrated ,to used for digital classification purposes using
maximum liklihoods classification or six spectral bands of
Everyone agrees on the importance of internal music, as it is the greatest pillar in poetry music. Because it differs in internal music, and we seek in this research to shed light on the internal music in the book The Young Branches of Ibn Saeed Al-Andalusi, in terms of the poets' choice of words and styles that make up the internal music