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Degradation of Indigo Dye Using Quantum Mechanical Calculations
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The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11.  The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energy and change in entropy of the overall reaction are equal to -548268.223 kcal/mol, 30831.951 kcal/mol and 48.552 cal/mol.deg, respectively. The activation energy is 46176.405 kcal/mol. The reaction rate is equal to .

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Thu Dec 31 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Auditing the accounts of research and exploration stage in accordance with the financial reporting standard (6)
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The oil and gas production industry is considered the most important industries in the modern world because of its large relative significance among the group of energy recourses required for the world, where the natural resources represent the oil and natural gas fields, phosphate, gold, coal, forests and others. The most important advantage of the natural resources is its need for huge financial investments for a relatively long period of time from the beginning of the work until the start of extracting natural resources. Also, there are numerous cases where the natural source is not feasible exploited economically and is not discovered until after the passage of a long period of time from the start of work and paying relatively high a

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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
Free Vibration Analysis for Dynamic Stiffness Degradation of Cracked Cantilever Plate
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In the present work a dynamic analysis technique have been developed to investigate and characterize the quantity of elastic module degradation of cracked cantilever plates due to presence of a defect such as surface of internal crack under free vibration. A new generalized technique represents the first step in developing a health monitoring system, the effects of such defects on the modal frequencies has been the main key quantifying the elasticity modulii due to presence any type of un-visible defect. In this paper the finite element method has been used to determine the free vibration characteristics for cracked cantilever plate (internal flaws), this present work achieved by different position of crack. Stiffness re

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Publication Date
Tue Nov 01 2022
Journal Name
Chemical Methodologies
Study of Optical and Structural Properties of CdTe Quantum Dots Capped with 3MPA Using Hydrothermal Method
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Quantum dots (QDs) can be defined as nanoparticles (NPs) in which the movement of charge carriers is restricted in all directions. CdTe QDs are one of the most important semiconducting crystals among other various types where it has a direct energy gap of about 1.53 eV. The aim of this study is to exaine the optical and structural properties of the 3MPA capped CdTe QDs. The preparation method was based on the work of Ncapayi et al. for preparing 3MPA CdTe QDs, and hen, the same way was treated as by Ahmed et al. via hydrothermal method by using an autoclave at the same temperature but at a different reaction time. The direct optical energy gap of CdTe QDs is between 2.29 eV and 2.50 eV. The FTIR results confirmed the covalent bonding betwee

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition
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III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Re

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Publication Date
Sat Feb 27 2021
Journal Name
Journal Of Engineering
Shaft Resistance of Long (Flexible) Piles Considering Strength Degradation
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Soil-structure frictional resistance is an important parameter in the design of many foundation systems. The soil-structure interface area is responsible for load transferring from the structure to the surrounding soil. The mobilized shaft resistance of axially loaded, long slender pile embedded in dense, dry sand is experimentally and numerically analyzed when subjected to pullout force. Experimental setup including an instrumented model pile while the finite element method is used as a numerical analysis tool. The hypoplasticity model is used to model the soil adjacent to and surrounding the pile by using ABAQUS FEA (6.17.1). The soil-structure interface behavior depends on many factors, but mainly on the interface soi

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Force degradation of orthodontic elastomeric chains: A literature review
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Background: Elastomeric chains are used to generate force in many orthodontic procedures, but this force decays over time, which could affect tooth movement. This study aimed to study the force degradation of elastomeric chains. Data and Sources: An electronic search on Cochrane Central Register of Controlled Trials (CENTRAL), MEDLINE, LILACS, and PubMed was made, only articles written in English were included, up to January 2022.Study selection: Fifty original articles, systematic reviews, and RCTs were selected. Conclusion: Tooth movement, salivary enzymes, alcohol-containing mouthwash, whitening mouthwash, and alkaline and strong acidic (pH <5.4) solutions all have a significant impact on elastomeric chain force degradation. The fo

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Semi-Active Damping of Mechanical Vibrating Systems Using Variable Stiffness Actuator
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      In this research, a variable stiffness actuator is proposed to enhance the damping of the mechanical vibrating system. The frequency response analysis of the vibrating system is dependant in order to analyze and synthesis this semi-active damping, where the suggested process is using active filter to estimate the present frequency of the vibration system, and this will limit the value of the stiffness of the vibrated system. Two active filter s are needed, low-pass-filter (LPF) to choose the higher stiffness of the actuator at small frequencies as well as more damping and high-pass-filter (HPF) to choose the lower stiffness of the actuator at high frequencies as well as more damping, and so

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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Calculations of Gabor Lens Having Two Glaser Field Distributions
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     The present computational work is focused on investigating some properties of Gabor lens. The Gabor lens under consideration consists of two fields, electrostatic and magnetic. The Glaser field model is assumed to represent each field along the optical axis. Under zero magnification condition the trajectory of charged particles along the axis of Gabor lens has been computed. The results have shown that a lens of short focal length and hence high refractive power can be achieved

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Removal Color Study of Toluidine Blue dye from Aqueous Solution by using Photo-Fenton Oxidation
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The degradation of Toluidine Blue dye in aqueous solution under UV irradiation is investigated by using photo-Fenton oxidation (UV/H2O2/Fe+). The effect of initial dye concentration, initial ferrous ion concentration, pH, initial hydrogen peroxide dosage, and irradiation time are studied. It is found put that the removal rate increases as the initial concentration of H2O2 and ferrous ion increase to optimum value ,where in we get more than 99% removal efficiency of dye at pH = 4 when the [H2O2] = 500mg / L, [Fe + 2 = 150mg / L]. Complete degradation was achieved in the relatively short time of 75 minutes. Faster decolonization is achieved at low pH, with the optimal value at pH 4 .The concentrations of degradation dye are detected by spectr

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