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 financial market plays an important role in influencing the economic sectors, including the private industrial sector, through the provision of capital and transfer from savers to investors for the purpose of establishing or expanding projects. Therefore, the financial market is one of the important tools in stimulating the economy in general and the industrial sector in particular, Through the inclusion of industrial companies in the financial market and the introduction of industrial shares to the public, and then provide the necessary funding to stimulate the private industrial sector, Iraq is one of the oil-dependent countries on the oil sector mainly, which lacks industrial production, which is from Are the sectors that
... Show MoreThis study was carried out in Artificial Insemination Center of Iraq to revealed FMD disease effect on some seminal attributer parameters of 14 imported Holstein bulls divided to three groups according to different reproductive efficiency (four High, five medium and five weak). Results showed that FMD disease had significant (P < 0.05) adverse effect on most seminal attributer parameters, mass, individual motility and sperm concentration / ml during post disease in first of two, four, all months of high, medium and weak semen quality bulls respectively .but semen volume didn’t influenced significantly with this disease. So semen collection should be suspended until resume normal fertility of sperm, after two, four month of high and
... Show MoreIntroduction & Aim: Long-term diabetes mellitus (DM) is known to have a deleterious impact on bone health, resulting in change in bone mineral density, bone turnover, and bone quality, all of which increase the risk of fractures. The aim of. this study was to link immunological and pro-inflammatory cytokine (I.L-6, I.L-1, and TNF-alpha) markers in patients.with type 1 diabetes to Their connection to bones formation (sPINP) and bone resorption parameters (sCTX). Materials & Methods: This study included 80 patients suffering from T1DM in the age range of 20-45 years. The patients were assayed for their biochemical (Vitamin D and HbA1c), Immunological (IL-6, IL-1 and TNF-alpha) parameters, as well as bone formation and resor
... Show MoreIn the construction of buildings usually, problems occur because of the causes of change orders. The main causer of change orders is the owners, consultants, and contractors. These changes lead to conflicts among them which result in influencing building projects. Therefore, it is necessary to analyze the causes of change orders to reduce them and facilitate management. This paper determines the most critical factors that cause change orders from a different point of view, a consulting owner and a contractor, and a study of the reality of the management of change orders when constructing public buildings. The method employed in this research is a field survey using interviews with experts working in the construction of p
... Show MoreThe environment and the placesthat prince Faisal Bin AL-Husein influenced his childhood ,
behaviourand future . his expereence in his early life in leading the battles and
arabRevoluionenriched him . inspite of his short periedand harsh experience of leadersmp.
he gained an experienencein ruling iraqadter 1921 . The Syrian experiencetaught him how to
deal with the strong and establish the government as he beliered in the slogan: independence
is taken not given. He established the consititution and the election . he made a solid
basefeconomy of in his time, Iraq , Iraq be came the country number ( 53) as an
independency country on the third of November 1932 . he died peacefuliy after Iraq's
indepence.
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
In this study, the effect of glass fiber reinforced polymer (GFRP) section and compressive strength of concrete in composite beams under static and low velocity impact loads was examined. Modeling was performed and the obtained results were compared with the test results and their compatibility was evaluated. Experimental tests of four composite beams were carried out, where two of them are control specimen with 20 MPa compressive strength of concrete deck slab and 50 MPa for other. Bending characteristics were affected by the strength of concrete under impact loading case, as it increased maximum impact force and damping time at a ratio of 59% and reduced the damping ratio by 47% compared to the reference hybrid beam. Under stat
... Show MoreBackground: Orthodontic mini-implants are increasingly used in orthodontics and the bone density is a very important factor in stabilization and success of mini-implant. The aim of this study was to observe the relationship among maximum bite force (MBF); body mass index (BMI); face width, height and type; and bone density in an attempt to predict bone density from these variables to eliminate the need for CT scan which have a highly hazard on patient. Materials and Methods: Computed tomographic (CT) images were obtained for 70 patients (24 males and 46 females) with age range 18-30 years. The maxillary and mandibular buccal cortical and cancellous bone densities were measured between 2nd premolar and 1st molar at two levels from the alveol
... Show MoreChukar partridge Alectoris chukar (Gray, 1830) is the only species of the 46 species of the genus Alectoris to be found in Iraq. At least there are fourteen subspecies of chukar were described from east Europe, the Middle East and west Asia, two of them were known to be found in Iraq, A.c. Kurdestanica (Meinertzhagen, 1923) from Alpine bio-geographical zone of altitude more than 2000m high, and A.c. werae Zarundny and Loudon, 1904, from the foothills of altitude not more than 400m. In between these two regions, there is another bio-geographical region known as the Irano-toranian zone 400-2000m high. Using morphological, ecological, behavioural, reproduction and hybridization criteria this study discove
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