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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
Mon Jan 01 2024
Journal Name
Sustainable Construction Materials And Technologies (scmt)
TRIAXIAL TEST OF HYDRATED LIME ON THE MECHANICAL PROPERTIES OF HOT MIX ASPHALT CONCRETE

This paper reports on the experimental study, which conducted a series of triaxial tests for the asphalt concrete using hydrated lime as a mineral additive. Three HMA mixes, prepared by the specification for wearing, levelling and base layers, were studied under three different temperatures. The test results have demonstrated that, compared with the control mixes excluding HL, the permanent deformation resistance of the HL modified mixes has significant improvement. The deformation has been reduced at the same load repetition number, meanwhile the flow number has been considerably increased. The degree of improvement in permanent deformation resistance using HL is more pronounced at high stress deviation states and high temperature.

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
EFFECT OF COOLING RATE ON MECHANICAL PROPERTIES OF EUTECTIC AND HYPOEUTECTIC Al-Si ALLOYS

In this research the effect of cooling rate and mold type on mechanical properties of the eutectic
and hypoeutectic (Al-Si) alloys has been studied. The alloys used in this research work were (Al- 12.6%Si
alloy) and (Al- 7%Si alloy).The two alloys have been melted and poured in two types of molds with
different cooling rates. One of them was a sand mold and the other was metal mold. Mechanical tests
(hardness, tensile test and impact test) were carried out on the specimens. Also the metallographic
examination was performed.
It has been found that the values of hardness for the alloys(Al-12.6%Si and Al-7%Si) which poured in
metal mold is greater than the values of hardness for the same alloy when it poured in a heated

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy: Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy

The aim of this paper is to investigate the effects of Nd:YAG laser shock processing (LSP) on micro-hardness and surface roughness of 86400Cu-Zn alloy. X-ray fluorescence technique was used to analyze the chemical composition of this alloy. LSP treatment was performed with a Q-switched Nd: YAG laser with a wavelength of 1064 nm. The results show that laser shock processing can significantly increase. The micro-hardness and surface roughness of the LSP-treated sample. Vickers diamond indenter was used to measure the micro-hardness of all samples with different laser pulse energy and the different number of laser pulses. It is found that the metal hardness can be significantly increased to more than 80% by increasing the laser energy and t

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Publication Date
Sat Dec 01 2012
Journal Name
Iraqi Journal Of Physics
Study of the electronic structure of indium gallium phosphide In0.5Ga0.5P nanocrystals

The electronic structure of zinc blend indium gallium phosphide In0.5Ga0.5P nanocrystals which have dimension (2-2.8 nm) is investigated using the density functional theory coupled with large unit cell (LUC) for the different size core (8 ,16,54,64) atoms respectively. The investigated properties include total energy, energy gap, conduction band, valence band, cohesive energy, ionicity and density of state etc. as a function of core size and lattice constant. Results show the shape effect of increasing the core size and lattice constant on these electronic properties

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Publication Date
Sat Mar 24 2018
Journal Name
Journal Of Optical Communications
Effect of Multiwalled Carbon Nanotube Reinforcement on the Opto-Electronic Properties of Polyaniline/c-Si Heterojunction
Abstract<p>In this paper synthesis and extensive investigation of the microstructural and optoelectronic properties of polyaniline (PANI), Multiwalled carbon nanotube (MWCNTs) and MWCNTs reinforced PANI composites is presented. MWCNTs- PANI composites have been deposited by spin coating on silicon wafer substrate. Fourier Transform Infrared Spectroscopy shows no difference between PANI and its composites. However a change in peaks shape and absorption intensity has been observed. A strong effect of the MWCNTs weight percentage on the PANI/MWCNTs composites has been demonstrated. It was find that the thermal stability improved with increasing MWCNTs content. The optical band gap of the PANI thin </p> ... Show More
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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)

This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT

In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
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Publication Date
Mon Oct 02 2023
Journal Name
History Of Medicine
Chemical and Molecular Physics in Perspective Quantum Mechanics is alternative of Quantum Classical Mechanics

Abstract The concept of quantum transition is based on the completion of a succession of time dependent (TD) perturbation theories in Quantum mechanics (QM). The kinetics of "quantum" transition, which are dictated by the coupled motions of a lightweight electrons and very massive nuclei, are inherent by nature in chemical and molecular physics, and the sequence of TD perturbation theory become unique. The first way involved adding an additional assumption into molecule quantum theory in the shape of the Franck-Condon rule, which use the isothermal approach. The author developed the second strategy, which involved injecting chaos to dampen the unique dynamically of the bonding movement of electrons and nuclei in the intermediary state of

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Low-carbon Technologies
Performance evaluation of the photovoltaic thermal system with a fin array and surface zigzag layout
Abstract<p>Solar photovoltaic (PV) has many environmental benefits and it is considered to be a practical alternative to traditional energy generation. The electrical conversion efficiency of such systems is inherently limited due to the relatively high thermal resistance of the PV components. An approach for intensifying electrical and thermal production of air-type photovoltaic thermal (PVT) systems via applying a combination of fins and surface zigzags was proposed in this paper. This research study aims to apply three performance enhancers: case B, including internal fins; case C, back surface zigzags; and case D, combinations of fins and surface zigzags; whereas the baseline smooth duct rep</p> ... Show More
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