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bsj-2619
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 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-5—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
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Analysis the context of Uncertainty (Nature and management) under two school of strategic thinking (theoretical perspective
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Purpose: studying and analyzing the nature of uncertainty as part of strategy formulation, through analyzing the uncertainty faced by managers in the modern business environment characterized by high complexity and dynamism, though developing of an idea about the uncertainty cases and how enable the mind to understand these cases.

Methodology: It was the use of inductive and analytical approach, in order to study the accumulation of knowledge towards development areas that could contribute to strengthening the strategy formulation.

Findings: Mentoring the future will not make the success for business organization but thought business organization ability to developing share mental

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Engineering
Theoretical and Experimental Investigation of Transient Temperature Distribution in Friction Stir Welding of AA 7020-T53
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Finite element modeling of transient temperature distribution is used to understand physical phenomena occurring during the dwell (penetration) phase and moving of welding tool in friction stir welding (FSW) of 5mm plate made of 7020-T53 aluminum alloy at 1400rpm and 40mm/min.
Thermocouples are used in locations near to the pin and under shoulder surface to study the welding tool penetration in the workpiece in advance and retreate sides along welding line in three positions (penetrate (start welding) , mid, pullout (end welding)).
Numerical results of ANSYS 12.0 package are compared to experimental data including axial load measurements at different tool rotational speeds (710rpm.900rpm.1120rpm and 1400rpm) Based on the experiment

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Publication Date
Sat Oct 08 2022
Journal Name
Journal Of Computational Design And Engineering
Twisted-fin parametric study to enhance the solidification performance of phase-change material in a shell-and-tube latent heat thermal energy storage system
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Abstract<p>Phase change material (PCM) is considered as one of the most effective thermal energy storage (TES) systems to balance energy supply and demand. A key challenge in designing efficient PCM-based TES systems lies in the enhancement of heat transmission during phase transition. This study numerically examines the privilege of employing twisted-fin arrays inside a shell-and-tube latent heat storage unit to improve the solidification performance. The presence of twisted fins contributes to the dominating role of heat conduction by their curved shapes, which restricts the role of natural convection but largely aids the overall heat-transfer process during solidification. The heat-discharge </p> ... Show More
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Publication Date
Thu Jun 10 2021
Journal Name
Neuroquantology
Direct Yellow 8 Azo Removal by Bentonite Clay Solution: Experimental and Theoretical Studies
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In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intrapar

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
The antibacterial activity of indium oxide thin film prepared by thermal deposition
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Indium oxide In2O3 thin films fabricated using thermal evaporation of indium metal in vacuum on a glass substrate at 25oC using array mask, after deposition the indium films have been subjected to thermal oxidation at temperature 400 °C for 1h. The results of prepared Indium oxide reveal the oxidation method as a strong effect on the morphology and optical properties of the samples as fabricated. The band gap (Eg) of In2O3 films at 400 °C is 2.7 eV. Then, SEM and XRD measurements are also used to investigate the morphology and structure of the indium oxide In2O3 thin films. The antimicrobial activity of indium oxide In2O3 thin films was assessed against gram-negative bacterium using inhibition zone of bacteria which improved higher ina

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Publication Date
Thu May 29 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Spectral Identification, Thermal Studies, Antioxidant Properties, and Biological Effects for Some Metal Ion Complexes with New Schiff Base Ligand
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The tetradentate N2O2 Schiff base ligand, which is produced via the condensation reaction of 2-hydroxynaphthaldehyde with phthalohydrazide, is prepared in this work with a fair yield. The prepared ligand was characterized using a microanalysis technique (C.H.N), UV-vis, FTIR, 1H-,13C-NMR, mass spectrometry, and thermal gravimetric analysis (TGA). New complexes were synthesized by a reaction between ligand (N'1E,N'2Z)-N'1,N'2-bis((1-hydroxynaphthalen-2yl)methylene)phthalohydrazide and metal chloride of Co+2, Ni+2, and Zn+2 ions in absolute ethanol. The present complexes are also characterized by techniques such as C.H.N, UV-vis, FTIR, TGA, molar conductivity, atomic absorption, and magnetic moment measurements. The in vitro antimicro

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of Physics: Conference Series
An investigation into the implications of partial substitution of selenium with lead on the thermal properties for S<sub>60</sub>Se<sub>40-X</sub>Pb<sub>X</sub> Chalcogenide Compound
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Abstract<p>This study includes the manufacture of four ternary alloys represented S<sub>60</sub>Se<sub>40-X</sub>Pb<sub>X</sub> with weight ratios x = 0, 10, 20, and 30 by the melting point method. The components of each alloy were mixed separately, then placed in quartz ampoules and vacuumed out with a vacuum of roger that 10<sup>−4</sup> Torr. The ampule was heated in two stages to avoid sudden dissipation and precipitation of selenium on the inner mass of the quartz tube. The ampoule was gradually heated and kept at 450°C for approximately 4 hours followed by 950°C for 10 hours.at a rate of 10 degrees Celsius, the temperature of the electric furnace</p> ... Show More
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Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Experimental Measurements of Viscosity and Thermal Conductivity of Single Layer Graphene Based DI-water Nanofluid
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Experimental measurements of viscosity and thermal conductivity of single layer of graphene . based DI-water nanofluid are performed as a function of  concentrations (0.1-1wt%) and temperatures between (5 to 35ºC). The result reveals that the thermal conductivity of GNPs nanofluids was increased with increasing the nanoparticle weight fraction concentration and temperature, while the maximum enhancement was about 22% for concentration of 1 wt.% at
35ºC. These experimental results were compared with some theoretical models and a good agreement between Nan’s model and the experimental results was observed. The viscosity of the graphene nanofluid displays Newtonian and Non-Newtonian behaviors with respect to nanoparticles concen

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Publication Date
Mon Mar 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Purification of Zinc Oxide Using Direct Thermal Process by Petroleum Coke
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The present investigation is concerned for the purification of impure zinc oxide (80-85 wt %) by using petroleum coke
(carbon content is 76 wt %) as reducing agent for the impure zinc oxide to provide pure zinc vapor, which will be
oxidized later by air to the pure zinc oxide.
The operating conditions of the reaction were studied in detail which are, reaction time within the range (10 to 30 min),
reaction temperature (900 to 1100 oC), air flow rate (0.2 to 1 l/min) and weight percentage of the reducing agent
(petroleum coke) in the feed (14 to 30 wt %).
The best operating conditions were (30 min) for the reaction time, (1100 oC) for the reaction temperature, (1 l/min) for
the air flow rate, and (30 wt %) of reducing

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