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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
Fri Oct 01 2021
Journal Name
Ace Journal Of Clinical Chemistry And Laboratory Medicine
Comparison Between of Five Drugs Anti‐Virus for COVID‐19th in Chemicals Properties and Pharmacological Effectiveness: A Review

The corona virus epidemic outbreak has urged an extreme worldwide effort for re‐purposing obtainable approved medications for its treatment. In this review, we're focusing on the chemicals properties andpharmacologicaleffectiveness of medicationsofsmallmolecule that are presently being evaluated in clinical trials for the management of corona virus (COVID‐19). The current review sheds light on a number of drugs that have been diagnosed to treat COVID‐19 and their biological effects.

Publication Date
Tue Dec 01 2020
Journal Name
Iraqi Journal Of Physics
Coupled channels calculations of fusion reactions for 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm systems

In this work, the fusion cross section ,  fusion barrier distribution  and the probability of fusion  have been investigated by coupled channel method  for the systems 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm with semi-classical and quantum mechanical approach using SCF and CCFULL Fortran codes respectively. The results for these calculations are compared with available experimental data. The results show that the quantum calculations agree better with experimental data, especially bellow the Coulomb barrier, for the studied systems while above this barrier, the two codes reproduce the data.

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Publication Date
Tue Nov 08 2022
Journal Name
Buildings
An Experimental Study of Granular Material Using Recycled Concrete Waste for Pavement Roadbed Construction

Rapid worldwide urbanization and drastic population growth have increased the demand for new road construction, which will cause a substantial amount of natural resources such as aggregates to be consumed. The use of recycled concrete aggregate could be one of the possible ways to offset the aggregate shortage problem and reduce environmental pollution. This paper reports an experimental study of unbound granular material using recycled concrete aggregate for pavement subbase construction. Five percentages of recycled concrete aggregate obtained from two different sources with an originally designed compressive strength of 20–30 MPa as well as 31–40 MPa at three particle size levels, i.e., coarse, fine, and extra fine, were test

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fabrication of Natural Gelcoats (Epoxy/ Pumpkin Peels Fibers) Composites with High Mechanical and Thermal Properties

     Pumpkin waste powder was used as a coloring and strengthening filler in epoxy to prepare a natural gelcoat . The Pumpkin powder was mixed with different weight ratios (1, 2, 3, 4, 5, 6, 7, and 8%) to the epoxy matrix to select the best value of powder addition. The effect of the pumpkin particle size on the mechanical properties (impact, flexural, hardness, and wear loss) using two different sizes (2.5 and 1.25 microns) was studied. The impact strength increased from (10.09 KJ/ m2) for neat epoxy to (14.79 KJ/ m2) for epoxy with  1% of micron pumpkin fibers ( MPF) with particle size 2.5 micrometer and (14.21 KJ/ m2) for epoxy with 4% (1.25 MPF), flexural strength increased from (41.94 MPa) for n

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Mechanical Properties Enhancement of Conventional Glass Ionomer Cement by Adding Zirconium Oxide Micro and Nanoparticles

The aim of this work is to enhance the mechanical properties of the glass ionomer cement GIC (dental materials) by adding Zirconium Oxide ZrO2 in both micro and nano particles. GIC were mixed with (3, 5 and 7) wt% of both ZrO2 micro and nanoparticles separately. Compressive strength (CS), biaxial flexural strength (BFS), Vickers Microhardness (VH) and wear rate losses (WR) were investigated. The maximum compression strength was 122.31 MPa with 5 wt. % ZrO2 micro particle, while 3wt% nanoparticles give highest Microhardness and biaxial flexural strength of 88.8 VHN and 35.79 MPa respectively. The minimum wear rate losses were 3.776µg/m with 7 wt. % ZrO2 nanoparticle. GIC-contai

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Publication Date
Thu Jun 30 2011
Journal Name
Al-khwarizmi Engineering Journal
The Effect of the Solution Heat Treatment on the Mechanical Properties of Aluminum-Copper Alloy (2024-T3) Using Rolling Process

The effect of solution heat treatment on the mechanical properties of Aluminum-Copper alloy. (2024-T3) by the rolling process is investigated. The solution heat treatment was implemented by heating the sheets to 480 C° and quenching them by water; then forming by rolling for many passes. And then natural aging is done for one month. Mechanical properties (tensile strength and hardness) are evaluated and the results are compared with the metal without treatment during the rolling process. ANSYS analysis is used to show the stresses distribution in the sheet during the rolling process.  It has been seen that good mechanical properties are evident in the alloy without heat treatment due to the strain hardening and also the mechanical

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Publication Date
Thu Oct 20 2022
Journal Name
2022 International Symposium On Multidisciplinary Studies And Innovative Technologies (ismsit)
Effect of Gamma Radiation and Borax on Mechanical Properties of Polyvinyl Alcohol and Chitosan Blend Film

The creation and characterisation of biodegradable blend films based on chitosan and polyvinyl alcohol for application in a range of packaging is described. The compatibility between the chitosan and PVA polymers was good. Composite films had a compact and homogeneous structure, according to the morphology analysis. The mechanical test result of PVA/CH at concentrations 5% showed, that The higher values of TS recorded in sample (p1, with 40 MPa) while the lower values appeared in sample (p9, with 22.09 MPa), the TS decreased gradually as the amount of PVA increased in blend film. While the blend film of pure Chitosan exhibits a poor mechanical strength which makes it a poor candidate for packaging but Blending CH with PVA together improved

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
A study of some physical, chemical and biological properties of Slabiaat River waters in Al-Muthanna province, Iraq

Present study was conducted in order to assess Slabiaat water quality by measuring some physical and chemical factors of river water, the study included a choice of three stations along of Slabiaat River in Samawa city, water samples collected a monthly during the period from September 2013 August 2014. The study involved measuring the Air & water temperatures, pH, Electrical conductivity, Total dissolved solids, Dissolved oxygen, Total hardness, calcium hardness, magnesium, turbidity, and some types of bacteria in River water. The study results showed that the values of air & water temperatures have ranged between (20.1-36.6)?C , (10-21.8) in Slabiaat River, respectively . pH values ranged between (6.6-8.7). Electrical conductivity in

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Publication Date
Thu Feb 27 2020
Journal Name
Iraqi Journal Of Science
Green Synthesis and the Study of Some Physical Properties of MgO Nanoparticles and Their Antibacterial Activity

     Magnesium oxide nanoparticles (MgO NPs) were synthesized by a green method using the peels of Persimmon extract as the reducing agent , magnesium nitrate, and NaOH. This method is eco-friendly and non-toxic. In this study, an ultrasound device was used to reduce the particle size, with the impact on the energy gap was set at the beginning at 5.39 eV and then turned to 4.10 eV. The morphological analysis using atomic force microscopy (AFM)  showed that the grain size for MgO NPs was 67.70 nm which became 42.33 nm after the use of the ultrasound. The shape of the particles was almost spherical and became cylindrical.  In addition the Field-Emission Scanning Electron Microscopy (FESEM) analysis sh

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
2D and 3D Modeling of Rock Mechanical Properties of Khasib Formation in East Baghdad Oil Field

Knowing the distribution of the mechanical rock properties and the far field stresses for the field of interest is an important task for many applications concerning reservoir geomechanics, including wellbore instability analysis, hydraulic fracturing, sand production, reservoir compaction, and subsidence. A major challenge with determining the rock's mechanical properties is that they cannot be directly measured at the borehole. Furthermore, the recovered carbonate core samples for performing measurements are limited and they provide discrete data for specific depths.

   The purpose of this study is to build 2D and 3D geomechanical models of the Khasib reservoir in the East Baghdad oil field/ Central area. TECHLOG.2015.3 softwa

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