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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 11 2020
Journal Name
Baghdad Science Journal
Acoustic and Thermal Insulation of Nanocomposites for Building Material: Improvement Of Sound And Thermal Insulation Properties Of Nanocomposite

This work aims to enhance acoustic and thermal insulation properties for polymeric composite by adding nanoclay and rock wool as reinforcement materials with different rations. A polymer blend of (epoxy+ polyester) as matrix materials was used. The Hand lay-up technique was used to manufacture the castings. Epoxy and polyester were mixed at different weight ratios involving (50:50, 60:40, 70:30, 80:20, and 90:10) wt. % of (epoxy: polyester) wt. % respectively. Impact tests for optimum sample (OMR), caustic and thermal insulation tests were performed. Nano clay (Kaolinite) with ratios ( 5 and 7.5% ) wt.% , also hybrid reinforcement materials involving (Kaolite 5 & 7.5 % wt.% + 10% volume fraction of rockwool ) were added as reinforcem

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Publication Date
Mon Oct 25 2021
Journal Name
Iraqi Journal Of Science
Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study

    Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
Experimental Study of Electrical and Thermal Efficiencies of a Photovoltaic Thermal (PVT) Hybrid Solar Water Collector with and Without Glass Cover

Investigating the thermal and electrical gains and efficiencies influence the designed photovoltaic thermal hybrid collector (PVT) under different weather conditions. The designed system was manufactured by attaching a fabricated cooling system made of serpentine tubes to a single PV panel and connecting it to an automatic controlling system for measuring, monitoring, and simultaneously collecting the required data. A removable glass cover had been used to study the effects of glazed and unglazed PVT panel situations. The research was conducted in February (winter) and July (summer), and March for daily solar radiation effects on efficiencies. The results indicated that electrical and thermal gains increased by the incre

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Publication Date
Sun May 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Study on the Effect of Ambient Temperature on Absorption Coefficient

 Anew mathematical formula was proposed to describe the behavior of the extinction coefficient as a function of ambient temperature and wavelengths for some of infrared materials. This formula was derived depending on some experimental data of transmittance spectrum versus wavelengths for many ambient temperatures. The extensive study of the spectrum characteristics and depending on Bose-Einstein distribution led to derive an equation connecting the extinction coefficient or the absorption coefficient with the ambient temperature and wavelengths of the incident rays. The basic assumption in deriving process is the decreasing in transmittance value with the increasing temperature which is only due to the changing in extinction coeffi

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Study of Fatigue Crack Growth to 2SiC3Ti Generalized Paris Equation)

    A theoretical study was done in this work for Fatigue. Fatigue Crack Growth (FCG) and stress factor intensity range for Ti2 SiC 3 .  It also includes Generalized Paris Equation and the Fulfillment of his equation which promise that there is a relation between parameters C and n.          Simple Paris Equation was used through which we concluded the practical values of C and n and compared them with the theoretical values which have been concluded by Generalized Paris Equation.           The value of da/dN and ∆K for every material and sample were concluded and compared with the data which was used in the computer p

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One

A new imidazolidine 4-one derivative, of namly 2-[2-(4-Bromo-phenyl)-imidazo [1,2-a] pyridine-3-yl]-3-(4-nitro-phenyl)-imidazolidine-4-one (BPIPNP) was investigated as corrosion inhibitor for carbon steel in salty (3.5% NaCl) and acidic (0.5M HCl) solutions using potentiometric polarization measurements. The results revealed that the percentage inhibition efficiencies (%IE) in the salty solution (90.67%) are greater than that in the acidic solution (83.52%). Experimentally, the thermodynamic parameters obtained have supported a physical adsorption mechanism and which followed Langmuir adsorption isotherm. Density Functional Theory (DFT) of quantum mechanical method with B3LYP 6-311++G (2d, 2p) level was used to calculate geometrical stru

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study

Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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Publication Date
Wed Dec 31 2014
Journal Name
Al-khwarizmi Engineering Journal
Catalytic Cracking of Iraqi Vacuum Gasoil Using Large and Medium Pore Size of Zeolite Catalysts

Abstract 

The catalytic cracking conversion of Iraqi vacuum gas oil was studied on large and medium pore size (HY, HX, ZSM-22 and ZSM-11) of zeolite catalysts. These catalysts were prepared locally and used in the present work. The catalytic conversion performed on a continuous fixed-bed laboratory reaction unit. Experiments were performed in the temperature range of 673 to 823K, pressure range of 3 to 15bar, and LHSV range of 0.5-3h-1. The results show that the catalytic conversion of vacuum gas oil increases with increase in reaction temperature and decreases with increase in LHSV. The catalytic activity for the proposed catalysts arranged in the following order:

HY>H

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Theoretical Study of the Effect of Permeability Tensor upon Drainage of Soils

the influence of permeability tensor upon drainage of anisotropic soils under ponded water and steady recharge (rainfall) is theoretically investigated. Tensorial permeability has led to the formulation of mixed type partial differential equations. Since there is no analytical solution to this problem, the formulation is therefore solved numerically by the method of finite elements. The finite element formulation is implemented into a computer model which can be applied to any problem of seepage under steady state
conditions. Two different example problems representing two different flow conditions under full anisotropy have been studied. Results of the model for the isotropic case were checked against exact mathematical solutions de

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Study of the Lasing Output for a Quasi-Three-Level Operation in Nd 3+:YAG Thin- Disk Laser

In this research, the effect of each of the concentrations ( Nd+3) was studied (N) the thickness of the thin disk (d) the number of times that the pumping beam passes through the effective medium of this laser (Mp) the reflectivity of the laser output mirror (R 2) The losses of the effective medium (L) and the pumping power used in achieving the reverse qualification (PP) on each of the pumping threshold capacities (Pp.th) and the output power of the laser (Pout) and the efficiency (ŋ) in Nd3+ thin-disk lasers (TDLs) pumping quasi-three-level With continuous operation (cw), at room temperature, and in the Gaussian mode (TEM00),

We found under these opera

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