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, 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 MoreCopper (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.
Abstract
Mitoxantrone is an antitumor agent used in the treatment of breast and prostate cancer, acute leukemia, lymphoma, and also in the treatment of multiple sclerosis due to its immunosuppressive properties. The mitoxantrone's cardiotoxicity is irreversible, dose-dependent, and it may occur years after treatment. Zinc is considered as an essential mineral for cell division and the synthesis of DNA and protein; furthermore, such mineral has an important role in states of cardiovascular diseases; and may have protective effects in coronary artery disease and cardiomyopathy.
Objective: The current study is designed to investigate effects of two different doses of zinc sulfat
... Show Morethe main of this paper is to give a comprehensive presentation of estimating methods namely maximum likelihood bayes and proposed methods for the parameter
In this paper, the Reliability Analysis with utilizing a Monte Carlo simulation (MCS) process was conducted on the equation of the collapse potential predicted by ANN to study its reliability when utilized in a situation of soil that has uncertainty in its properties. The prediction equation utilized in this study was developed previously by the authors. The probabilities of failure were then plotted against a range of uncertainties expressed in terms of coefficient of variation. As a result of reliability analysis, it was found that the collapse potential equation showed a high degree of reliability in case of uncertainty in gypseous sandy soil properties within the specified coefficient of variation (COV) for each property. When t
... Show MoreType-1 diabetes is defined as destruction of pancreatic beta cell, virus and bacteria are some environmental factor for this disease. The study included 25 patients with type-1 diabetes mellitus aged between 8 – 25 years from Baghdad hospital and 20 healthy persons as control group. Anti-rubella IgG and IgM, anti-Chlamydia pneumonia IgG and IgM were measured by ELISA technique while anti-CMV antibody were measured by immunofluorescence technique. The aim of current study was to know the trigger factor for type-1 diabetes. There were significant differences (P<0.05) between studied groups according to parameters and the results lead to suggest that Chlamydia pneumonia, CMV and rubella virus may trigger type-1 diabetes mellitus in Iraqi pat
... Show MoreBackground: Lateral cephalometric radiography is commonly used as a standard tool in orthodontic assessment and treatment planning. This study aimed to determine the tongue and surrounding space area in a sample of Iraqi adults with class I dental and skeletal pattern. Materials and methods: The study included thirty healthy subjects (15 males and 15 females) with an age ranged between 23-34 years and class I dental and skeletal pattern with no history of any sleep related disorders. The assessed cephalometric measurement included length and height of the tongue and position of hyoid bone from cervical line. Descriptive statistics were obtained for the data. Genders difference was evaluated by independent sample t-test. Results: There wer
... Show MoreThis research study of influence of Chinese thought on porcelain in the tang and song period, the study came into four sections, which are:
* First section contains general framework of the research, which include the problem, which is represented by following of questions:
1- Is there intellectual and ideological dimensions in Chinese porcelain?
2-What are the mechanisms and techniques of Chinese porcelain?
.the importance of this research and the need counted as a study providing cognitive addition into the Chinese arts field, especially ceramics of the Chinese. The aim of the research included of areas of artistic creativity in Chinese pottery and ceramics according to the bases of construction and composition. As the impo
Chukar 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
... Show MoreIn this research, several estimators concerning the estimation are introduced. These estimators are closely related to the hazard function by using one of the nonparametric methods namely the kernel function for censored data type with varying bandwidth and kernel boundary. Two types of bandwidth are used: local bandwidth and global bandwidth. Moreover, four types of boundary kernel are used namely: Rectangle, Epanechnikov, Biquadratic and Triquadratic and the proposed function was employed with all kernel functions. Two different simulation techniques are also used for two experiments to compare these estimators. In most of the cases, the results have proved that the local bandwidth is the best for all the
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