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Theoretical Study of Thermal Cracking For Acenaphthylene Molecule

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .

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Publication Date
Mon May 28 2018
Journal Name
Iraqi Journal Of Science
Theoretical Study of Nuclear Density Distributions and Elastic Electron Scattering Form Factors of Some Proton Halo Nuclei (17Ne and 8B)

     Theoretical investigation of proton halo-nucleus (8B and 17Ne) has revealed that the valence protons are to be in pure (1p1/2)1 orbit for 8B and (1d3/2)2 orbit for 17Ne.  The nuclear matter density distributions, the elastic electron scattering form factors and (proton, charge, neutron and matter) root-mean square (rms) are studied for our tested nuclei, through an effective two-body density operator for point nucleon system folded with two-body full correlation operator's functions. The full correlation (FC's ) takes account of the effect for the strong short range repulsion (SRC's) and the strong tensor force (TC's) in

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Publication Date
Sat Jul 28 2018
Journal Name
Journal Of Engineering
Experimental Investigation for the Removal of Toxic Gases from Vehicle Exhaust using Non-Thermal Plasma

In this study, the use of non-thermal plasma theory to remove toxic gases emitted from a vehicle was experimentally investigated. A non-thermal plasma reactor was constructed in the form of a cylindrical tube made of Pyrex glass. Two stainless steel rods were placed inside the tube to generate electric discharge and plasma condition, by connecting with a high voltage power supply (up to 40 kV). The reactor was used to remove the contaminants of a 1.25-liter 4-cylinder engine at ambient conditions. Several tests have been carried out for a ranging speed from 750 to 4,500 rpm of the engine and varying voltages from 0 to 32 kV. The gases entering the reactor were examined by a gas analyzer and the gases concentration ratio

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Publication Date
Thu Jul 01 2021
Journal Name
Solar Energy
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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Theoretical and Experimental Study of Corrosion Behavior of Carbon Steel Surface in 3.5% NaCl and 0.5 M HCl with Different Concentrations of Quinolin-2-One Derivative

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System

Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study The Properties of Structural And Optical of Cadmium Oxide Films Prepared In A Thermal Evaporation In A Vacuum

  In   this  research  ,  the  structural   and  optical   properties   of  pure of cadmium  oxide, pure (CdO) were studided thin films in a thermal evaporation in a vacuum depositing metal cadmium pure rules of the glass at room temperature (300K) and thickness (300 ± 20nm) and the time of deposition (1.25sec) was oxidation of thin films cadmium (Cd) record temperature (673k) for a period of one hour to the presence of air optical energy gap for direct electronic transitions were calculated (permitted) as a function of absorption coefficient and permeability and reversibility by recording the spectrum absorbance and permeability of the membrane the record

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Study the effect of thermal annealing on some physical properties of thin Cu2SiO3 films prepared by pulsed laser deposition

The Cu2SiO3 composite has been prepared from the binary compounds (Cu2O, and SiO2) with high purity by solid state reaction. The Cu2SiO3 thin films were deposited at room temperature on glass and Si substrates with thickness 400 nm by pulsed laser deposition method. X-ray analysis showed that the powder of Cu2SiO3 has a polycrystalline structure with monoclinic phase and preferred orientation along (111) direction at 2θ around 38.670o which related to CuO phase. While as deposited and annealed Cu2SiO3 films have amorphous structure. The morphological study revealed that the grains have granular and elliptical shape, with average diameter of 163.63 nm. The electrical properties which represent Hall effect were investigated. Hall coeffici

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Publication Date
Thu Jun 15 2023
Journal Name
Journal Of Legal Sciences
Smart Contract: Theoretical Basis and Application Dialectic

This study focuses on the relationship of the smart contracts and legal application in the field of civil and commercial contracts. The study aimed to anticipate the possibility of issuing a new law in the future, Nowadays, smart contracts t is a legal challenge that cannot be ignored, Despite the UAE legislator’s interest in artificial intelligence technologies and studying them from the legislative aspect, especially in the field of self-driving cars and the use of robots, and looking forward to a global leadership in the field of Block chain, it is still early to talk about bringing the Block chain to the ground of legislative reality in light of the challenges and risks arising from many challenges that We discussed them in this co

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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Study of the Thermal Durability of Refractory Mortar Prepared from Local Clay Mixed with Different Percentage of Silica

Refractory mortar was prepared from the mixing of locally fire clay with different percentage of silica powder (30,40,50,60)wt% by using Pyrometric Cone Equivalent PCE . According to the U.S. Standard ASTM C24, the samples were prepared by using Hand – molding method and dried at temperature 110⁰C and finally firing at different temperature (1000,1100,1200,1300)⁰C according to burning program to study the effect of temperatures for these specimens on the thermal durability .It was shown that the increasing in the percentage of silica content increased the durability of heat specimens, and the best degree of burn was 1300°C.

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Publication Date
Wed Dec 14 2022
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesis, characterization, theoretical study and biological evaluation of Schiff base and their La(III), Ce(IV) and UO2(II) complexes

ABSTRACT. A new three metal complexes of La(III), Ce(IV) and UO2(II) ions have been synthesized based on a Schiff base derived from the condensation of L-histidine and anisaldehyde. All prepared compounds were characterized by different spectroscopic techniques and Density-functional theory (DFT) calculations. The complexes were proposed to have an octahedral structure based on the investigated results. The optimized shape, numbering system, and dipole moment vector of Ligand and La, Ce, and UO2 (1:1) chelates were investigated. The Schiff base ligand and complexes exhibit moderate action against all of the bacteria tested, with P. aeruginosa, Klebsiella sp., and E. faecalis respectively being the order of inhibition.  

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