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bsj-4131
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Terramechanics
Interaction of a rigid beam resting on a strong granular layer overlying weak granular soil: Multi-methodological investigations
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In the geotechnical and terramechanical engineering applications, precise understandings are yet to be established on the off-road structures interacting with complex soil profiles. Several theoretical and experimental approaches have been used to measure the ultimate bearing capacity of the layered soil, but with a significant level of differences depending on the failure mechanisms assumed. Furthermore, local displacement fields in layered soils are not yet studied well. Here, the bearing capacity of a dense sand layer overlying loose sand beneath a rigid beam is studied under the plain-strain condition. The study employs using digital particle image velocimetry (DPIV) and finite element method (FEM) simulations. In the FEM, an experiment

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Publication Date
Sat Mar 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Extraction, Identification and Determination of di-(2ethylhexyl) Phthalate (DEHP) Plasticizer in Some Stored Blood Samples Bags Using Different Spectroscopic Techniques.
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   The di-(2-ethylhexyl) phthalate (DEHP) was extracted using different solvents from plastic blood bag. The extracted product was identified using FT-IR, NMR (1H and 13C), DEPT, COSY, HMBC and HSQC_TOCSY spectrometry. The extracted plasticizer was tested in complex formation with Fe2+ and Cr3+ using UV-visible spectrophotometric method. The migration of the plasticizer from the blood bags to the blood was studied and determined during different storage times depending upon the formation of complexes with Fe2+ and Cr3+, and the change in the concentration of Fe2+ and Cr3+. 

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Publication Date
Wed Jul 13 2016
Journal Name
International Journal Of Mathematics Trends And Technology
Designed Algorithms for Compute the Tenser Product of Representation for the Special Linear Groups
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The main objective of this paper is to designed algorithms and implemented in the construction of the main program designated for the determination the tenser product of representation for the special linear group.

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Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane
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  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3ℎto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Results on a Pre-T_2 Space and Pre-Stability
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This paper contains an equivalent statements of a pre-  space, where  are considered subsets of with the product topology. An equivalence relation between the preclosed set  and a pre-  space, and a relation between a pre-  space and the preclosed set  with some conditions on a function  are found. In addition, we have proved that the graph  of  is preclosed in if  is a pre-  space, where the equivalence relation  on  is open.

     On the other hand, we introduce the definition of a pre-stable ( pre-stable) set by depending on the concept of a pre-neighborhood, where we get that every stable set is pre-stable. Moreover, we obtain that

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Concrete strength development by using magnetized water in normal and self-compacted concrete
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Abstract<p>The main objective of this work was to adopt an environmentally friendly technology with enhanced results. The technology of magnetic water (MW) treatment system can be used in concrete mixture production instead of potable water (PW) to improve both workability and strength. Two types of concrete were adopted: normal concreter production with two grades 25 and 35 MPa and the self-compacted concrete (SCC) with 35 MPa grade. The concrete mixes containing MW instead of PW results showed that, for 25 MPa grade, an improvement in a compressive strength of 15.1, 14.8, and 10.2% was achieved for 7, 28, and 90 days, respectively. For 35 MPa grade, an improvement of 13.6, 11.5, and </p> ... Show More
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Concrete strength development by using magnetized water in normal and self-compacted concrete
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Abstract<p>The main objective of this work was to adopt an environmentally friendly technology with enhanced results. The technology of magnetic water (MW) treatment system can be used in concrete mixture production instead of potable water (PW) to improve both workability and strength. Two types of concrete were adopted: normal concreter production with two grades 25 and 35 MPa and the self-compacted concrete (SCC) with 35 MPa grade. The concrete mixes containing MW instead of PW results showed that, for 25 MPa grade, an improvement in a compressive strength of 15.1, 14.8, and 10.2% was achieved for 7, 28, and 90 days, respectively. For 35 MPa grade, an improvement of 13.6, 11.5, and </p> ... Show More
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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
ESTIMATION THE 7 AND 28- DAY NORMAL COMPRESSIVE STRENGTH BY ACCELERATED TEST METHODS IN CONCRETE
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Curing of concrete is the maintenance of a satisfactory moisture content and temperature for a
period of time immediately following placing so the desired properties are developed. Accelerated
curing is advantages where early strength gain in concrete is important. The expose of concrete
specimens to the accelerated curing conditions which permit the specimens to develop a significant
portion of their ultimate strength within a period of time (1-2 days), depends on the method of the
curing cycle.Three accelerated curing test methods are adopted in this study. These are warm water,
autogenous and proposed test methods. The results of this study has shown good correlation
between the accelerated strength especially for

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Vibration Properties of ZnS nanostructure Wurtzoids: ADFT Study
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