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Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
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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
Fri May 01 2020
Journal Name
Journal Of Engineering
Thermal Efficiency for Passive Solar Chimney with and Without Heat Storage material
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In this study, a different design of passive air Solar Chimney(SC)was tested by installing it in the south wall of insulated test room in Baghdad city. The SC was designed from vertical and inclined parts connected serially together, the vertical SC (first part) has a single pass and Thermal Energy Storage Box Collector (TESB (refined paraffin wax as Phase Change Material(PCM)-Copper Foam Matrix(CFM))), while the inclined SC was designed in single pass, double passes and double pass with TESB (semi refined paraffin wax with copper foam matrix) with selective working angle ((30o, 45o and 60o). A computational model was employed and solved by Finite Volume Method (FVM) to simulate the air i

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Study of weathering effect on the thermal conductivity of polyvinyl chloride before and after silicon carbide addition as packaging materials
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The work was carried out in two stages. The first stage concerned
with study of silicon carbide (SiC) ratio (1.5, 2.5, 3.5, and 4.5 wt%)
effect on the Thermal conductivity of polyvinyl chloride (PVC); and
the second stage concerned with the UV – weatherizing (25, 50, and
75 hr), thermal aging (40, 50, and 60 °C), and rain- weatherizing (1,
2.5, and 4 hr) effect on the samples involved. Thermal conductivity
results proved that there was slight increase in thermal conductivity
by (SiC) loading; it increased from 0.17 W/m.K for PVC to 0.19
W/m.K for 4.5% SiC/PVC; where as it was systematically decreased
by UV- weatherizing, thermal aging, and rain- weatherizing. This
property is in a good agreement with gene

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Theoretical Calculations of the Cross-sections for (n,α) and (n,xα) reactions on the Structural Material for Fusion Reactor 46-50Ti
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The biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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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
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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
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
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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 Jan 01 2023
Journal Name
Journal Of Molecular Liquids
Theoretical modeling study on preparation of nanosized drugs using supercritical-based processing: Determination of solubility of Chlorothiazide in supercritical carbon dioxide
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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Design and Implementation of an Automatic Control for Two Axis Tracking System for Applications of Concentrated Solar Thermal Power
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The present work presents design and implementation of an automated two-axis solar tracking system using local materials with minimum cost, light weight and reliable structure. The tracking system consists of two parts, mechanical units (fixed and moving parts) and control units (four LDR sensors and Arduino UNO microcontroller to control two DC servomotors). The tracking system was fitted and assembled together with a parabolic trough solar concentrator (PTSC) system to move it according to information come from the sensors so as to keep the PTSC always perpendicular to sun rays. The experimental tests have been done on the PTSC system to investigate its thermal performance in two cases, with tracking system (case 1) and without trackin

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Engineering And Applied Sciences
Effect of silver doping for performance of CdS solar cell prepared by thermal vacuum evaporation
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
A study the electrical properties of a Se:2.5%as thin films prepared by thermal cvaporation
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thin films of se:2.5% as were deposited on a glass substates by thermal coevaporation techniqi=ue under high vacuum at different thikness

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