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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
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Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.

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Publication Date
Sat Dec 31 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
PREPARATION AND STUDY OF THE PHYSICAL PROPERTIES OF SOME COMPLEXES WITH SCHIFF BASE LIGAND FOR CEFDINIR DERIVATIVE : PREPARATION AND STUDY OF THE PHYSICAL PROPERTIES OF SOME COMPLEXES WITH SCHIFF BASE LIGAND FOR CEFDINIR DERIVATIVE
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ABSTRACT

Metal (II) complexes of Co, Ni, Cu and Zn with cefdinir C14H13N5O5S2 derivative (L) were synthesized and identification by elemental analysis CHNS Uv-Vis, FTIR, TGA, metal analysis AA, magnetic susceptibility and conduct metric measurement. by analysis the ligand behaves as a bidentate. For the cobalt complex, Tetrahedral geometry shape was suggested, while other complexes that have nickel, copper and zinc ions were proposed as octahedral geometry shape. The experimental method was studied for prevention of corrosion carbon steel in 3.5% NaCl by using a novel Cefdinir derivations drugs. The results showed that metal complex was a strong corro

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Comparison study of CC and CH vibration frequencies and eelectronic properties for mono, Di, Tri, and tetra-rings layer of arm chair (SWCNTs)
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Semi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.

Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat

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Publication Date
Tue Oct 01 2024
Journal Name
Results In Engineering
Nanomaterials in asphalt cement: exploring their single and combined effects on the physical and rheological properties
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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Publication Date
Mon Mar 15 2021
Journal Name
Al-academy
Structural Features of Psychopathic Personality in Cinematographic Discourse: مها فيصل احمد
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The dramatic personality represents the most important nerve in the cinematographic discourse due to what it represents of a permanent presence in various types of TV and cinematic stories. That is what makes the cinematographic discourse always seek to introduce the human personality in multiple methods. The psychopathic personality is a type of the personalities that got distinguished presence in the TV and cinematic productions. This is what drew the researcher's attention for the topic of the research for which she used title: structural features of the psychopathic personality in the cinematographic discourse.
The theoretical framework included the research problem which is determined by the following question: what are the stru

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Publication Date
Mon Aug 17 2020
Journal Name
International Journal Of Applied Mechanics And Engineering
Analysis of Structural Concrete Bar Members Based on Secant Stiffness Methods
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Abstract<p>In this paper, the behavior of structural concrete linear bar members was studied using numerical model implemented in a computer program written in MATLAB. The numerical model is based on the modified version of the procedure developed by Oukaili. The model is based on real stress-strain diagrams of concrete and steel and their secant modulus of elasticity at different loading stages. The behavior presented by normal force-axial strain and bending moment-curvature relationships is studied by calculating the secant sectional stiffness of the member. Based on secant methods, this methodology can be easily implemented using an iterative procedure to solve non-linear equations. A compari</p> ... Show More
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Publication Date
Mon Aug 17 2020
Journal Name
International Journal Of Applied Mechanics And Engineering
Analysis of structural concrete bar members based on secant stiffness methods
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In this paper, the behavior of structural concrete linear bar members was studied using numerical model implemented in a computer program written in MATLAB. The numerical model is based on the modified version of the procedure developed by Oukaili. The model is based on real stress-strain diagrams of concrete and steel and their secant modulus of elasticity at different loading stages. The behavior presented by normal force-axial strain and bending moment-curvature relationships is studied by calculating the secant sectional stiffness of the member. Based on secant methods, this methodology can be easily implemented using an iterative procedure to solve non-linear equations. A comparison between numerical and experimental data, illustrated

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Engineering
Theoretical Investigations on the Structural Behavior of Biaxial Hollow Concrete Slabs
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This paper presents a numerical analysis using ANSYS finite element program to simulate the reinforced concrete slabs with spherical voids. Six full-scale one way bubbled slabs of (3000mm) length with rectangular cross-sectional area of (460mm) width and (150mm) depth are tested as simply supported under two-concentrated load. The results of the finite element model are presented and compared with the experimental data of the tested slabs. Material nonlinearities due to cracking and crushing of concrete and yielding of reinforcement are considered. The general behavior of the finite element models represented by the load-deflection curves at midspan, crack pattern, ultimate load, load-concrete strain curves and failure m

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Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
Structural elements of composition design for fabrics image Image footage model
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End of the twentieth century witnessed by the technological evolution Convergences between the visual arts aesthetic value and objective representation of the image in the composition of the design of the fabric of new insights and unconventional potential in atypical employment. It is through access to the designs of modern fabrics that address the employment picture footage included several scenes footage from the film, which focuses on research and analytical as a study to demonstrate the elements of the picture and the organization of its rules and how to functioning in the design of fabrics, Thus, it has identified the problem by asking the following: What are the elements of the picture footage and how the functioning of the struct

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Publication Date
Fri Nov 01 2019
Journal Name
International Journal Of Engineering
Structural Behavior of Axially Loaded Composite Concrete-steel Plate Shear Walls
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