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Quantum mechanical study of electronic properties of zigzag nanotubes (9,0) (SWCNTs)

Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering,
and deformation bending. They allow a comparative view of the
charge density at the carbon atom too. The aromaticity is graded
according to the space distribution of the atoms in zigzag nano tube
(9,0), the nature of their molecular orbitals depend on, their
symmetry, and chirality. Many studies were done measurements to
characterize nanotube mechanical properties for successful
applications in nanotechnology.

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Publication Date
Wed Aug 17 2022
Journal Name
Aip Conference Proceedings
Study of some physical and mechanical properties of paper sheets treated with different polymeric adhesive solution

The present researchers are trying to enhance the properties of paper sheet that used widely in many fields such as printing and packaging. The enhancement of paper quality is also possible to preserve paper documents of all kinds, as they are the true record, full of the history, achievements of the human being and the intellectual and cultural of the country. It is possible to improve its physical and mechanical properties and preserve them from damage through the use of some solutions of polymeric adhesives, which act as protective barriers against water and moisture penetration. The paper also has the advantage of porosity, which has been overcome by using three types of polymeric adhesives (Nitro Cellulose, Polyvinyl alcohol acetate, a

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Publication Date
Sun Dec 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
The Effects of Nano Alumina On Mechanical Properties of Room Temperature Vulcanized Maxillofacial Silicone (Pilot Study)

Background: Facial disfigurement can be the result of a congenital anomaly, trauma or tumor surgery, in many cases the prosthetic rehabilitation is indicated. Maxillofacial prosthetic materials should have desirable and ideal physical, aesthetic, and biological properties and those properties should be kept for long period of time in order to reach patient acceptance. Silicone elastomer are the most commonly used material for facial restoration because of its favorable properties mechanically and physically as the biocompatibility and good elasticity. Aim of this study: This study aimed to evaluate the effect of addition of Aluminum oxide (Al2O3) Nano fillers in different concentrations on tear strength and hardness of VST 50F room tempe

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Publication Date
Sun Apr 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Effect of Fillers and Thermoplastics Content in the Mechanical Properties of Natural Rubber Vulcanized

In this research, the mechanical properties of natural rubber blends in different proportions (70:30, 85:15, 100: 0 55:45 and phr) was studied through the use of two types of fillers (carbon black and titanium dioxide Nano) which show through tests conducted on the prepared models that increase fillers content which leads to improve the tensile properties (tensile strength, elastic modulus, elongation, hardness and compressibility). As shown by the results that the presence of polypropylene (PP) in the mix combination works to reduce the degree of intumescent and increase its content in the composition of mixtures which leads to get a great resistance to chemicals (acids, bases and oils).

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Publication Date
Fri Jun 30 2023
Journal Name
Iraqi Journal Of Science
Topology Molecular Indices Relationship of Electronic Properties of N-Alkanes and Branched Alkanes

    Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r2 > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

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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)

    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 propertie

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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)

    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
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Quantum Mechanical Calculations for Some PINH Cs Symmetry Schiff Bases as Corrosion Inhibitors for Mild Steel

Density Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap [ΔE(HOMO-LUMO)], hardness (η), softness (S), dipole moment (μ), electron affinity (EA), ionization potential (IE), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition effi

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Publication Date
Fri Jul 28 2017
Journal Name
Iraqi Journal Of Science
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Publication Date
Sun Dec 05 2021
Journal Name
Iraqi Journal Of Science
Morphological and Optical Properties of CdS Quantum Dots Synthesized with different pH values

Quantum dots (QDs) of cadmium sulfide (CdS) was prepared by chemical
reaction method with different potential of hydrogen (pH) values. The
morphological and optical measurements of cadmium sulfide QDs were considered
by atomic force microscopy (AFM), ultraviolet-visible (UV-VIS.) and
photoluminescence (PL) spectrometer respectively. The energy gap (Eg) was
calculated from photoluminescence spectra were found to be about 2.7, 2.6 and 2.5
eV at pH values 8, 10 and 12 respectively for CdS QDs. The decreasing of energy
gaps is rises from the effect the pH solution increases, which in turn leads to the
shifted of the PL spectrum toward red shifted, which creates the energy bands at
surface states are shallow bands.

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Publication Date
Thu Jan 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Calculate the Thermal Properties of (S2F2) Using Semi-empirical Quantum Mechanics (MNDO / PM3)

In this paper, thermal properties were performed by using semi-empirical theoretical calculations to study the molecular structure of a nonlinear molecular system, the (S2F2) molecule in the infrared region, by using semi-empirical quantum programs in the (MNDO / PM3) method. This study is under the condition of obtaining the stable structure of the molecule in which the molecule obtains the minimum value of the total energy. The thermodynamic properties were also calculated, including the heat of formation, whose value was (-61.002kcal / mol),  the entropy and its value (78.2916 cal / mol.k), as well as the heat capacity  (15.9454 cal / mol.k) and the enthalpy (3763.434 cal /mol),  Gibbs F

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