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bsj-7380
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
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
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Toxicity Reduction of Reactive Red Dye-238 Using Advanced Oxidation Process by Solar Energy
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Decolorization of red azo dye (Cibacron Red FN-R) from synthetic wastewater has been investigated as a function of solar advanced oxidation process. The photocatalytic activity using ZnO as a photocatalysis has been estimated. Different parameters affected the removal efficiency, including pH of the solution, initial dye concentration and H2O2 concentration were evaluated to find out the optimum value of these parameters. The results proved that the optimal pH value was 8 and the most efficient H2O2 concentration was 100mg/L. Toxicity reduction percent for effluent solution was also monitored to assess the degradation process. This treatment method was able to strongly reduce the color and toxicity of reactive red dye-238 to about (99 an

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Publication Date
Mon Feb 01 2021
Journal Name
Journal Of Engineering
Decolorizing of Malachite Green Dye by Adsorption Using Corn Leaves as Adsorbent Material
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This paper presents the ability to use cheap adsorbent (corn leaf) for the removal of Malachite Green (MG) dye from its aqueous solution. A batch mode was used to study several factors, dye concentration (50-150) ppm, adsorbent dosage (0.5-2.5) g/L, contact time (1-4) day, pH (2-10), and temperature (30-60)   The results indicated that the removal efficiency increases with the increase of adsorbent dosage and contact time, while inversely proportional to the increase in pH and temperature. An SEM device characterized the adsorbent corn leaves. The adsorption's resulting data were in agreement with Freundlich isotherm according to the regression analysis, and the kinetics data followed pseudo-first-or

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Applied Sciences
Improvement of Mechanical Welding Properties by using Induced Harmonic Vibration
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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
Photoinduced interfacial charge transfer processes in solar photocatalysis degradation of methylene blue using nanostructured ZnO
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In this research, design of advanced material for sunlight conversion requires focused research to obtain efficient photocatalytic system. Nanostructured ZnO was synthesized using spin coating technique. The structural, morphological and optical properties of annealed nanostructured ZnO thin film at 390 Co for 3 hours were characterized by x-ray diffraction, atomic force microscope AFM and UV-VIS spectrophotometer. Nanostructured ZnO was applied for removal Methylene Blue (MB) dye from water using sunlight induced photocatalytic process. Overall degradation of MB/ZnO was achieved after 120 minutes of sunlight irradiation while it needs more time for MB alone. The reaction rate constant fit pseudo first order for MB/ZnO degradation was 0.

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Kinetic and thermodynamic study of adsorption of an industrial food dye using Iraqi clay
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Publication Date
Sat Jan 04 2020
Journal Name
عين شمس
العدد الإيقاعي بحث في مفهوم الكم والزمن في فلسفة الايقاع
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Publication Date
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Statistical Analysis of the Removal of Acid Fuchsin Dye Using Zeolite 5A
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Investigation of the adsorption of acid fuchsin dye (AFD) on Zeolite 5A is carried out using batch scale experiments according to statistical design. Adsorption isotherms, kinetics and thermodynamics were demonstrated.  Results showed that the maximum removal efficiency was using zeolite at a temperature of 93.68751 mg/g. Experimental data was found to fit the Langmuir isotherm and pseudo second order kinetics with maximum  removal of about 95%.  Thermodynamic analysis showed an endothermic adsorption. Optimization was made for the most affecting operating variables and a model equation for the predicted efficiency was suggested.

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Photocatalytic removal of methylene blue dye by using of ZnS and CdS
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Photocatalytic degradation of methylene blue was studied using CdS and ZnS as catalyst. The photocatalytic activity of the specimen was studied by exposing to UV-radiation. The result shows that the degradation efficiency of the dye for CdS micro-particles was 92% after 7 hours and for ZnS micro-particles was 88.29% for the same time interval.

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