The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Abstract
The current research aims to identify the attitudes towards the Covid-19 vaccine and the Locus of Control (internal, external) among university students, to identify the significance of the difference in attitudes towards the Covid-19 vaccine, the significance of the difference in the Locus of Control (internal, external) according to the gender variable (male, female), and to identify the significance of the difference in students’ attitudes towards Covid-19 vaccine according to the Locus of Control (internal, external). To achieve the objective of the research, the researcher developed two scales, a scale of (20) items to identify the attitudes toward a covid-19 vaccine, and a scale of the locus of c
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Photorefractive keratectomy (PRK) is the refractive technique that began with a physical scraping of the epithelial layer of cornea subsequent by laser treatment. Post this procedure to about 48 hours the removed epithelial layer regenerated to protect the eye again. The regeneration process (called re-epithelization) started from the limbus of the cornea toward the central part of it. The re-epithelization mechanism consists of a change in cell density (mitosis) and cell concentration (migration) with a velocity in two directions: radial and tangential. In the present study, an estimation for both radial (responsible for the overlapped layers toward the outward direction of the cornea) and tangential comp
... Show MoreThis study focuses on improving the safety of embankment dams by considering the effects of vibration due to powerhouse operation on the dam body. The study contains two main parts. In the first part, ANSYS-CFX is used to create the three-dimensional (3D) Finite Volume (FV) model of one vertical Francis turbine unit. The 3D model is run by considering various reservoir conditions and the dimensions of units. The Re-Normalization Group (RNG) k-ε turbulence model is employed, and the physical properties of water and the flow characteristics are defined in the turbine model. In the second phases, a 3D finite element (FE) numerical model for a rock-fill dam is created by using ANSYS®, considering the dam connection with its powerhouse
... Show MoreThis study experimentally investigated Free-Fall Gravity Drainage (FFGD) under combination-drive conditions in a two-dimensional Hele-Shaw model representing a water-drive reservoir. An initially high gravity potential from the oil column enabled early oil drainage before aquifer support became dominant. Three water-drive strengths were tested, demonstrating that a stronger aquifer (1.15 psig) accelerated oil recovery to approximately 75% of the original oil in place (OOIP) within 60 minutes, resulting in a final recovery of 79.5%. However, this was accompanied by rapid water breakthrough after 2.5 minutes and high-water cuts exceeding 90%. In contrast, a weaker aquifer (0.725 psig) stabilized the oil–water contact, delaying w
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The aim of the current research is to extract the psychometric properties of Philip Carter's tests (for mental agility) according to the classical measurement theory. To achieve these goals, the researcher took a number of scientific steps to analyze Philip Carter's tests (for mental agility) according to the classical measurement theory. The researcher translated Philip Carter's (mental agility) tests from English into Arabic and then he translated them conversely. For the purpose of statistical analysis of paragraphs of the Philip Carter tests (mental agility) to extract the psychometric properties, the tests were applied to a sample of (1000) male and female students who were selected by cluster sampl
... Show MoreThis research amid to measure the impact of organizational flexibility (structural flexibility, operational flexibility, and strategic flexibility) in achieving organizational prosperity and its dimensions (strategic agility, intellectual capital, innovation and sustainable competitive advantage) in a number of Iraqi cellular communications companies. The research adopted descriptive analytical approach. A sample of (85) persons from the research community was selected, which included (Department managers, Directors administrative units, Communication engineers), to answer the questionnaire prepared for this purpose. And to analyze data and derive results. Statist
... Show MoreThe one-dimensional, cylindrical coordinate, non-linear partial differential equation of transient heat conduction through a hollow cylindrical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical
function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant the
The aim of this research is to prepare a set of complexes with the general formula [M(HMB)n] , where M=VO (II) , Cr(III) and Cu(II) while n=2,3,2 respectively resulting from the reaction of anew ligand [N'-(2-hydroxy-3-methoxybenzyl)-4-methylbenzohydrazide] (HMB) derived from the reaction of the tow substances (4-methylbenzohydrazide and 2-hydroxy-3-methoxy benzaldehyde) with metal ions. The prepared compounds were identified by several spectroscopic methods such as Infrared, Nuclear Magnetic Resonance and Electronic Spectra. From the results of the measurements, it was suggested that the prepared complexes have different geometries such as square planar (Cu), square pyramidal (VO) and octahedral (Cr). DFT simulations backed up
... Show MoreThis study aims to the little impact of accounting financial performance (AFP) analysis on the money market in the Iraqi economy. Potentially limiting future market activity could be international risks and obstacles, which in turn could cause issues and crises (Shah & Jan, 2014; Bakhtiyarovich, 2020). The study concept was inspired by the recognition that there must be communication between the importance of the AFP analysis of the Iraqi securities market and the country’s financial and economic institutions. The sample of the study included ten Iraqi banks listed in the Iraq Stock Exchange (ISE) for the period 2010–2020. The three mathematical models included in the statistical analysis served as the basis for projectin
... Show MoreThe study aimed to identify self –affirmation degree, tendency degree toward perfection, awareness degree of creativity among fine arts institutions students, and the significant correlation between self -affirmation and its tendency toward perfection, and the awareness of creativity among fine arts institutions students. To achieve these objectives, the author had constructed two scales: one to measure self –affirmation among the sample based on “Lang& Jakobowski theory” (Lang& Jakobowski, 1973) that consisted of (54) item divided into two parts: qualitative and situational. The other scale is to measure the tendency toward perfection depend on (flett & Hewitt, 1991) that composed of (46) item divided into two sectio
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