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Comparison of Physical Properties, Energetic, Vibration Frequencies and Normal Coordinates, for Construction Units of Fullerene C60 Using Quantum Mechanical Calculations

PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculation using Gaussian program view. Comparison was done for the distribution of electron density with the expense of vibration frequencies and for the relationship of all the physical and electronic properties of fullerene C60 with its construction units.

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Comparison of Pressure Losses Calculations by Approximate Methods in the Annulus (Laminar Flow)

Most of the world's drilling companies use API method for calculating the
pressure drop in drilling oil and gas wells. Iraqi Drilling Company also uses this
method for drilling oil wells in all fields of Iraq. In Russia, the method is actively
used Grodde for calculating the pressure drop in drilling oil and gas wells. This
study includes a comparison of formulas API, Grodde and new techniques
developed methods for the laminar flow of viscoplastic fluids in the annular space.
The aim of this study is to determine the most accurate way to calculate the pressure
loss in drilling oil wells. The comparison was focused on identifying changes in the
values of β, using the above calculation methods.

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Publication Date
Sun Oct 31 2021
Journal Name
Iraqi Geological Journal
Estimation of Mechanical Rock Properties from Laboratory and Wireline Measurements for Sandstone Reservoirs

Mechanical rock properties are essential to minimize many well problems during drilling and production operations. While these properties are crucial in designing optimum mud weights during drilling operations, they are also necessary to reduce the sanding risk during production operations. This study has been conducted on the Zubair sandstone reservoir, located in the south of Iraq. The primary purpose of this study is to develop a set of empirical correlations that can be used to estimate the mechanical rock properties of sandstone reservoirs. The correlations are established using laboratory (static) measurements and well logging (dynamic) data. The results support the evidence that porosity and sonic travel time are consistent i

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Publication Date
Tue Jun 30 2015
Journal Name
Al-khwarizmi Engineering Journal
Morphology and Mechanical Properties of (Epoxy/PVC) Blend

Abstract

     In this research, the morphology and mechanical properties of (Epoxy/PVC) blend were investigated.  (EP/PVC) blend was prepared by manual mixing of epoxy resin with different weight ratios of (Poly vinyl chloride (PVC) after dissolving it in cyclohexanon). Five sheets of polymer blends in wt% included (0%, 5%, 10%, 15% and 20%) of PVC were prepared at room temperature. Tests were carried out to study some mechanical properties for these blends and compared with the properties of pure epoxy. The morphology of the prepared materials was examined to study the compatibility nature between the two polymers under work. It was found that the best ratio of addition is (20%) of PVC.

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Publication Date
Fri Oct 22 2021
Journal Name
Iraqi Journal Of Physics
Absorption properties of novolac-alumina-graphite mixture microwave absorbers in x-band frequencies

Absorption properties (Attenuation coefficient, the percentage of the reflection, and the percentage of absorption) in x-band have been investigated in this paper for novolac – alumina- graphite mixture. Using novolac as the host material, the samples are prepared with alumina concentrations (5%,10%,15%,20%) and graphite concentrations (5%,10%) with thickness equal to 2.2mm .Network analyzer produced by HP-8510 was used in this work to measure the attenuation coefficient. The samples (3, 5) have good attenuation of wave with bandwidth of frequencies. The maximum of attenuation is -25dB at frequency 10.28GHZ in sample (3) which has concentrations (80%novolac,10%alumina,and 5% graphite) and -24 dB at frequency 10.56GHZ in sample (5) whic

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Publication Date
Tue Nov 19 2024
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of the addition of silanized Nano titania fillers on some physical and mechanical properties of heat cured acrylic denture base materials

Background: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirement. The purpose of this study was to evaluate the effect of addition of 3% wt of treated (silanized) Titanium oxide Nano filler on some physical and mechanical properties of heat cured acrylic denture base material. Materials and methods: 100 specimens were constructed, 50 specimens were prepared from heat cure PMMA without additives (control) and 50 specimens were prepared from heat cure PMMA with the addition of TiO2 Nano fillers. Each group was divided into 5 sub groups according to the test performed which was mixed by probe ultra-sonication machine. Results: A highly

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Publication Date
Sat Sep 08 2018
Journal Name
Proceedings Of The 2018 International Conference On Computing And Big Data
3D Parallel Coordinates for Multidimensional Data Cube Exploration

Visual analytics becomes an important approach for discovering patterns in big data. As visualization struggles from high dimensionality of data, issues like concept hierarchy on each dimension add more difficulty and make visualization a prohibitive task. Data cube offers multi-perspective aggregated views of large data sets and has important applications in business and many other areas. It has high dimensionality, concept hierarchy, vast number of cells, and comes with special exploration operations such as roll-up, drill-down, slicing and dicing. All these issues make data cubes very difficult to visually explore. Most existing approaches visualize a data cube in 2D space and require preprocessing steps. In this paper, we propose a visu

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation of Unsaturated Polyester Nanocomposites and Studying Their Mechanical Properties Using some Inorganic Additives

In this study three inorganic nano additives, namely; CaCO3, Al2O3 and SiO2 were used to prepare nanocomposites of unsaturated polyester in order to modify their mechanical properties, i.e. tensile strength, elongation, impact and hardness. The results indicated that all the three additives were effective to improve the mechanical properties up to 4% by weight. The effectiveness of them follows the order : CaCO3 > Al2O3 > SiO2 This is due to their particle size in which CaCO3 (13nm), Al2O3 (20-30nm) and SiO2 (15-20nm).

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Publication Date
Sat Jul 01 2023
Journal Name
Int. J. Advance Soft Compu. Appl,
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Publication Date
Wed Nov 24 2021
Journal Name
Iraqi Journal Of Science
Comparison of Some Statistical Measurements Extracted From Benign, Malignant and Normal MRI Brain Images

People may believe that tissue of normal brain and brain with benign tumor
have the same statistical descriptive measurements that are significantly different
from the of brain with malignant tumor. Thirty brain tumor images were collected
from thirty patients with different complains (10 normal brain images, 10 images
with benign brain tumor and 10 images with malignant brain tumor). Pixel
intensities are significantly different for all three types of images and the F-test was
measured and found equal to 25.55 with p-value less than 0.0001. The means of
standard deviations and coefficients of variation showed that pixel intensities from
normal and benign tumors images are almost have the same behavior whereas the

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Mechanical and thermal properties of cockles shell cementing material

Mortar of ordinary Portland cement was blended with cockles shell
powder at different weight ratios to investigate the effect of powder
admixture on their strength and thermal conductivity. Results showed
that addition of cockles shell powder at 50% of mortar weight
improves hardness and compressive strength notably and reduces the
thermal conductivity of the end product. Results suggest the
possibility to incorporate cockles shell powders as constituents in
cement mortars for construction and plastering applications.

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