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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
Mon Mar 01 2021
Journal Name
Al-khwarizmi Engineering Journal
Adsorption of Indigo Carmen Dye by Using Corn Leaves as Natural Adsorbent Material
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In this paper, the ability of using corn leaves as low-cost natural biowaste adsorbent material for the removal of Indigo Carmen (IC) dye was studied. Batch mode system was used to study several parameters such as, contact time (4 days), concentration of dye (10-50) ppm, adsorbent dosage (0.05-0.25) gram, pH (2-12) and temperature (30-60) oC. The corn leaf was characterized by Fourier-transform infrared spectroscopy device before and after the adsorption process of the IC dye and scanning electron microscope device was used to find the morphology of the adsorbent material. The experimental data was imputing with several isotherms where it fits with Freundlich (R2 = 0.9

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Publication Date
Tue Jul 14 2020
Journal Name
Baghdad Science Journal
The Green Synthesize of Zinc Oxide Catalyst Using Pomegranate Peels Extract for the Photocatalytic Degradation of Methylene Blue Dye
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In this study, the zinc oxide NPs have been synthesized from the fresh pomegranate peels extract using the precipitation method. The ZnO nanoparticles were produced from the reaction of fresh peels extract with zinc acetate salt which was used as zinc source in the presence of 2 M NaOH. The green synthesized nanoparticles were characterized through X-ray diffraction (XRD), UV-Vis diffuse reflection spectroscopy, Fourier transform infrared spectroscopy (FTIR), and Atomic force microscopy (AFM). The XRD patterns confirm the formation of hexagonal wurtzite phase structure for ZnO synthesized using pomegranate peels extract with average crystalline size of 28 nm. FTIR spectra identify the presence of many active functional groups for the pom

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Photocatalytic degradation of indigo carmine by ZnO photocatalyst under visible light irradiation
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In this work, the photocatalytic degradation of indigo carmine (IC) using zinc oxide suspension was studied. The effect of influential parameters such as initial indigo carmine concentration and catalyst loading were studied with the effect of Vis irradiation in the presence of reused ZnO was also investigated. The increased in initial dye concentration decreased the photodegradation and the increased catalyst loading increased the degradation percentage and the reused-ZnO exhibits lower photocatalytic activity than the ZnO catalyst. It has been found that the photocatalytic degradation of indigo carmine obeyed the pseudo-first-order kinetic reaction in presence of zinc oxide. This was found from plotting the relationship between ln

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Publication Date
Thu Dec 01 2022
Journal Name
Al-khwarizmi Engineering Journal
The Influence of Support Materials on The Photo-Fenton-like Degradation of Azo Dye Using Continuous Nanoparticles Fixed-bed Column
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This study used a continuous photo-Fenton-like method to remediate textile effluent containing azo dyes especially direct blue 15 dye (DB15). A Eucalyptus leaf extract was used to create iron/copper nanoparticles supported on bentonite for use as catalysts (E@B-Fe/Cu-NPs). Two fixed-bed configurations were studied and compared. The first one involved mixing granular bentonite with E@B-Fe/Cu-NPs (GB- E@B-Fe/Cu-NPs), and the other examined the mixing of E@B-Fe/Cu-NPs with glass beads (glass beads-E@B-Fe/Cu-NPs) and filled to the fixed-bed column. Scanning electron microscopy (SEM), zeta potential, and atomic forces spectroscopy (AFM) techniques were used to characterize the obtained particles (NPs). The effect of flow rate and DB15 concent

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Decolorization of Phenol Red Dye by Immobilized Laccase in Chitosan Beads Using Laccase - Mediator - System Model
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This work describes the enhancement of phenol red decolorization through immobilizing of laccase in chitosan and enzyme recycling. Commercial laccase from white rot fungus, Trametesversicolor (Tvlac), was immobilizedin to freshly prepared chitosan beads by using glutaraldehyde as a cross linker. Characterization of prepared chitosan was confirmed by FTIR and scanning electron microscope (SEM). Tvlac (46.2 U/mL) immobilized into chitosan beads at 0.8 % glutaraldehyde (v/v) within 24 hrs. Synthetic (HBT) and natural (vanillin) mediators were used to enhance dye decolorizoation. It was found that 89 % of phenol red was decolorized by chitosan beads within 180 min. in the absence of enzyme and mediator, while decolorization percenta

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Study the Catalytic Activity of CeO2 Catalyst for the Oxidative Degradation of Orange G Dye in Aqueous Solution
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The oxidative degradation of Orange G dye by nanosized CeO2 catalyst has been performed in this study. The catalyst was prepared by precipitation method. Various characterization techniques were carried out to study the physical and chemical properties of the synthesized catalyst. The XRD result confirms well the formation of CeO2 cubic phase.  The FTIR result showed the effect of calcination temperature for CeO2 was clearly observed due to reduction in band intensity compared to uncalcined Ce nitrate sample. Meanwhile, the diffused reflection spectra recorded reflection spectra at 414 nm with an energy gap of 3.2 ev. The decolorization of Orange G dye by oxidation process were carried out  unde

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Equilibrium, Kinetic, and Thermodynamic Study of Removing Methyl Orange Dye from Aqueous Solution Using Zizphus spina-christi Leaf Powder
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In this study, Zizphus spina-christi leaf powder was applied for the adsorption of methyl orange. The effect of different operating parameters on the Batch Process adsorption was investigated such as solution pH (2-12), effect of contact time (0-60 min.), initial dye concentration (2-20 mg/L), effect of adsorbent dosage (0-4.5 g) and effect of temperature (20-50ᵒC). The results show a maximum removal rate and adsorption capacity (%R= 23.146, qe = 2.778 mg/g) at pH = 2 and equilibrium was reached at 40 min. The pseudo- second-order kinetics were found to be best fit for the removal process (R2 = 0.997). Different isotherm models (Langmuir, Freundlich, Dubini-Radushkevich,Temkin)  were applied in this stud

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Publication Date
Sun Mar 29 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Photocatalytic Degradation of Reactive Yellow Dye in Wastewater using H2O2/TiO2/UV Technique
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In the present study, advanced oxidation treatment, the TiO2 /UV/H2O2  process was applied to decolorisation of the reactive yellow dyes in aqueous solution. The UV radiation was carried out with a 6 W low-pressure mercury lamp. The rate of color removal was studied by measuring the absorbency at a characteristic wavelength. The effects of H2O2 dosage, dye initial concentration and pH on decolorisation kinetics in the batch photoreactor were investigated. The highest decolorisation rates were observed (98.8) at pH range between 3 and 7. The optimal levels of H2O2 needed for the process were examined. It appears that high levels of H2O2 could reduce decolori

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Green Fabrication and Characterization of Zinc Oxide Nanoparticles using Eucalyptus Leaves for Removing Acid Black 210 Dye from an Aqueous Medium
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This study uses an environmentally friendly and low-cost synthesis method to manufacture zinc oxide nanoparticles (ZnO NPs) by using zinc sulfate. Eucalyptus leaf extract is an effective chelating and capping agent for synthesizing ZnO NPs. The structure, morphology, thermal behavior, chemical composition, and optical properties of ZnO nanoparticles were studied utilizing FT-IR, FE-SEM, EDAX, AFM, and Zeta potential analysis. The FE-SEM pictures confirmed that the ZnO NPs with a size range of (22-37) nm were crystalline and spherical. Two methods were used to prepare ZnO NPs. The first method involved calcining the resulting ZnO NPs, while the second method did not. The prepared ZnO NPs were used as adsorbents for removing acid black 210

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