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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
Sun Jan 01 2023
Journal Name
Journal Of Environmental Engineering And Science
Fenton-like degradation of direct blue dye using green synthesised Fe/Cu bimetallic nanoparticles
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This study relates to synthesis of bentonite-supported iron/copper nanoparticles through the biosynthesis method using eucalyptus plant leaf extract, which were then named E-Fe/Cu@B-NPs. The synthesised E-Fe/Cu@B-NPs were examined by a set of experiments involving a heterogeneous Fenton-like process that removed direct blue 15 (DB15) dye from wastewater. The resultant E-Fe/Cu@B-NPs were characterised by scanning electron microscopy, Brunauer–Emmet–Teller analysis, zeta potential analysis, Fourier transform infrared spectroscopy and atomic force microscopy. The operating parameters in batch experiments were optimised using Box–Behnken design. These parameters were pH, hydrogen peroxide (H2O2

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Removal of Congo Red Dye From Aqueous Solution Using Eco-Friendly Adsorbent of Nanosilica
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            The development of a new, cheap, efficient, and ecofriendly adsorbents has become an important demand for the treatment of waste water, so nano silica is considered a good choice. A sample of nanosilica (NS) was prepared from sodium silicate as precursor and the nonionic surfactant Tween 20 as a template. The prepared sample was characterized using various characterization techniques such as FT-IR, AFM, SEM and EDX analysis. The spectrum of FTIR confirms the presence of silica in the sample, while SEM analysis of sample shows nanostructures with pore ranging (2-100nm).The adsorptive properties of this sample were studied by removing Congo red dye (CR) from aqueous solution. Batch experimental methods were carried o

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of Silver Nanoparticles on Fluorescence Intensity of Fluoreseina Dye Mixed in One Solution
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Metal enhanced fluorescence (MEF) is an unequaled phenomenon of metal nanoparticle surface plasmons, when light interacts with the metal nanostructures (silver nanoparticles) which result electromagnetic fields to promote the sensitivity of fluorescence. This work endeavor to study the influence of silver nanoparticles on fluorescence intensity of Fluoreseina dye by employment mixture solution with different mixing ratio. Silver nanoparticles had been manufactured by the chemical reduction method so that Ag NP layer coating had been done by hot rotation liquid method. The optical properties of the prepared samples (mixture solution of Fluoreseina dye solutions and colloidal solution with 5 minutes prepared of Ag NPs) tested by using UV-V

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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Chromium Using Indigo Carmine -Application in Various Samples
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A rapid, simple and sensitive spectrophotometric method for the determination of trace amounts of chromium is studied. The method is based on the interaction of chromium with indigo carmine dye in acidic medium and the presence of oxalates as a catalyst for interaction, and after studying the absorption spectrum of the solution resulting observed decrease in the intensity of the absorption. As happened (Bleaching) for color dye, this palace and directly proportional to the chromium (VI) amount was measured intensity of the absorption versus solution was figurehead at a wavelength of 610 nm. A plot of absorbance with chromium (VI) concentration gives a straight line indicating that Beer’s law has been obeyed over the range of 0.5

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Improving Wireless Sensor Network Security Using Quantum Key Distribution
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Wireless Sensor Networks (WSNs) are promoting the spread of the Internet for devices in all areas of
life, which makes it is a promising technology in the future. In the coming days, as attack technologies become
more improved, security will have an important role in WSN. Currently, quantum computers pose a significant
risk to current encryption technologies that work in tandem with intrusion detection systems because it is
difficult to implement quantum properties on sensors due to the resource limitations. In this paper, quantum
computing is used to develop a future-proof, robust, lightweight and resource-conscious approach to sensor
networks. Great emphasis is placed on the concepts of using the BB8

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Effect of Chromium (VI) on the Oxidation of Methylene Blue Dye by Fe3O4/ Chitosan Composite
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     Heavy metal ion removal from industrial wastewater treatment systems is still difficult because it contains organic contaminants. In this study, functional composite hydrogels with photo Fenton reaction activity were used to decompose organic contaminants. Fe3O4 Nanoparticle, chitosan (CS), and other materials make up the hydrogel. There are different factors that affected Photo-Fenton activity including (pH, H2O2 conc., temp., and exposure period). Atomic force microscopy was used to examine the morphology of the composite and its average diameter (AFM). After 60 minutes of exposure to UV radiation, CS/ Fe3O4 hydrogel composite had degraded methylene blue (M.B.)

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study
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The present project involves photodegrading the dye solochrom violet under advanced oxidation techniques at (25 oC) temperature and UV light. Zinc Oxide (ZnO) and UV radiation at a wavelength of 580 nm were used to conduct the photocatalytic reaction of the solochrom violet dye. One of the factors looked into was the impact of the starting conditions. pH, the amount of original hydrogen peroxide, and the dye concentration time radiation were used. For hours, the kinetics and percentages of degradation were examined at various intervals. In general, it has been discovered that the photodegradation rates of the dye were greater when H2O2 and ZnO were combined with UV light. The best wavelength to use was determined. Modern oxidation techni

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Photochemistry And Photobiology A: Chemistry
Improved photocatalytic degradation of methyl violet dye and pathogenic bacteria using g-C3N4 supported phosphotungstic acid heterojunction
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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Quantum mechanical study of electronic properties of zigzag nanotubes (9,0) (SWCNTs)
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Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering

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