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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
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
The Thermal Properties of Gliding arc Plasma Produced by Laboratory Reverse Vortex Flow System
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A low-cost reverse flow plasma system powered by argon gas pumping was built using homemade materials in this paper. The length of the resulting arc change was directly proportional to the flow rate, while using the thermal camera to examine the thermal intensity distribution and demonstrating that it is concentrated in the centre, away from the walls at various flow rates, the resulting arc's spectra were also measured. The results show that as the gas flow rate increased, so did the ambient temperature. The results show that the medium containing the arc has a maximum temperature of 34.1 ˚C at a flow rate of 14 L/min and a minimum temperature of 22.6 ˚C at a flow rate of 6 L/min.

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Synthesis, Theoretical Study, and Biological Evaluation of Some Metal Ions with Ligand "Methyl -6-[2-(4-Hydroxyphenyl) -2-((1-Phenylethylidene) Amino) Acetamido] -2,2-Dimethyl-5β€”Oxo-1-Thia-4-Azabicyclo [3.2.0] Heptane-3-Carboxyylate
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Schiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Thermal Characteristics of Closed Wet Cooling Tower Using Different Heat Exchanger Tubes Arrangement
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This paper presents thermal characteristics analysis of a modified Closed Wet Cooling Tower (CWCT) based on heat and mass transfer principles to improve the performance of this tower in Iraq. A prototype of CWCT optimized by added packing was designed, manufactured and tested for cooling capacity of 9 kW. Experiments are conducted to explore the effects of various operational and conformational parameters on the thermal performance. In the test section, spray water temperature and both dry bulb temperature and relative humidity of the air measured at intermediate points of the heat exchanger and packing. Heat exchangers consist of four rows and eight columns for an inline tubes arrangement and six rows and five columns f

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
THERMAL BUCKLING OF RECTANGULAR PLATES WITH DIFFERENT TEMPERATURE DISTRIBUTION USING STRAIN ENERGY METHOD
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By using governing differential equation and the Rayleigh-Ritz method of minimizing the total potential energy of a thermoelastic structural system of isotropic thermoelastic thin plates, thermal buckling equations were established for rectangular plate with different fixing edge conditions and with different aspect ratio. The strain energy stored in a plate element due to bending, mid-plane thermal force and thermal bending was obtained. Three types of thermal distribution have been considered these are: uniform temperature, linear distribution and non-linear thermal distribution across thickness. It is observed that the buckling strength enhanced considerably by additional clamping of edges. Also, the thermal buckling temperatures and

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Publication Date
Wed Sep 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of Effective Bed Thermal Conductivity and Heat Transfer Coefficient in Fluidized Beds
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Experimental study of heat transfer coefficients in air-liquid-solid fluidized beds were carried out by measuring the heat rate and the overall temperature differences across the heater at different operating conditions. The experiments were carried out in Q.V.F. glass column of 0.22 m inside diameter and 2.25 m height with an axially mounted cylindrical heater of 0.0367 m diameter and 0.5 m height. The fluidizing media were water as a continuous phase and air as a dispersed phase. Low density (Ploymethyl-methacrylate, 3.17 mm size) and high density (Glass beads, 2.31 mm size) particles were used as solid phase. The bed temperature profiles were measured axially and radially in the bed for different positions. Thermocouples were connecte

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Publication Date
Sun Dec 30 2018
Journal Name
2018 Computing In Cardiology Conference (cinc)
Theoretical and Experimental Reflection Coefficients in Flexible Tubes as a Function of the Mach Number
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The standard formulation of Wave Intensity Analysis (WIA) assumes that the flow velocity (U) in the conduit is <;<; the velocity of propagation of waves (c) in the system, and Mach number, M=U/c, is negligible. However, in the large conduit arteries, U is relatively high due to ventricular contraction and c is relatively low due to the large compliance; thus M is > 0, and may not be ignored. Therefore, the aim of this study is to identify experimentally the relationship between M and the reflection coefficient in vitro. Combinations of flexible tubes, of 2 m in length with isotropic and uniform circular cross sectional area along their longitudinal axes, were used to present mother and daughter tubes to produce a range of reflection coeffic

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Publication Date
Mon Oct 01 2018
Journal Name
Arpn Journal Of Engineering And Applied Sciences
Achieving a theoretical approximation characterize the stopping power of heavy ion in D-T plasma
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The dependence of the energy losses or the stopping power for the ion contribution in D- T hot plasma fuels upon the corresponding energies and the related penetrating factorare arrive by using by a theoretical approximation models. In this work we reach a compatible agreement between our results and the corresponding experimental results.

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
A theoretical enhancement of electronic transfer dynamics in the D35CPDT dye donor to π‘»π’Šπ‘ΆπŸ acceptor
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Space-Charge Effect on the Theoretical Design of Electron Gun Operated under Zero Magnification Condition
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A computational investigation is carried out in the field of charged –particle optics with the aid of numerical analysis method using the personal computer. The work is concerned with the design of electron gun with space-charge effect. The Finite element method (FEM) used in the solution of Poison's equation for determine the axial potential distribution of the two-electrode immersion lens operated under zero magnification condition , and from the solution of the paraxial ray equation the optical properties such as the focal length , spherical and chromatic aberration coefficients are determined, also a calculation of the brightness and perveance for the lens. The electrodes geometry was determined in two and three dimensi

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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