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 .
In this work, functionally graded materials were synthesized by centrifugal technique at different
volume fractions 0.5, 1, 1.5, and 2% Vf with a rotation speed of 1200 rpm and a constant rotation time, T
= 6 min . The mechanical properties were characterized to study the graded and non-graded nanocomposites
and the pure epoxy material. The mechanical tests showed that graded and non-graded added alumina
(Al2O3) nanoparticles enhanced the effect more than pure epoxy. The maximum difference in impact strength
occurred at (FGM), which was loaded from the rich side of the nano-alumina where the maximum value was
at 1% Vf by 133.33% of the sample epoxy side. The flexural strength and Young modulus of the fu
One of the main techniques to achieve phase behavior calculations of reservoir fluids is the equation of state. Soave - Redlich - Kwong equation of state can then be used to predict the phase behavior of the petroleum fluids by treating it as a multi-components system of pure and pseudo-components. The use of Soave – Redlich – Kwon equation of state is popular in the calculations of petroleum engineering therefore many researchers used it to perform phase behavior analysis for reservoir fluids (Wang and Orr (2000), Ertekin and Obut (2003), Hasan (2004) and Haghtalab (2011))
This paper presents a new flash model for reservoir fluids in gas – oil se
In this paper waste natural material (date seed) and polymer particles(UF) were used for investigation of removal dye of the potassium permanganate. Also study effect some variables such as pH, dye concentration and adsorbent concentration on dye removal. 15 experimental runs were done using the itemized conditions designed established on the Box-Wilson design employed to optimize dye removal. The optimum conditions for the dye removal were found: (pH) 12, (dye con.) 2.38 ppm, (adsorbant con.) 0.0816 gm for date seed with 95.22% removal and for UF (pH) 12, (dye con.) 18 ppm, (adsorbant con.) 0.2235 gm with 91.43%. The value of R-square was 85.47% for Date seed and (88.77%) for UF.
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The reactive yellow azo dye (λmax = 420 nm) is widely utilized for textile coloring due to its low-cost stability and tolerance properties. Treatment of dye-containing wastewater by traditional methods is usually inadequate because of its resistance to biological and chemical degradation. From this research, the continuous reactor of an advanced oxidation method supported the use of H2O2/TiO2/UV to remove the coloration of the reactive yellow dye from the discharge. At constant best conditions obtained from the batch reactor tests pH=7, H2O2 dosage = 400 mg/l and TiO2=25mg/l , the aqueous solutions were tested in the continuous reactor at different dye concentration and d
... Show MoreRemoval of solar brown and direct black dyes by coagulation with two aluminum based
coagulants was conducted. The main objective is to examine the efficiency of these
coagulants in the treatment of dye polluted water discharged from Al-Kadhymia Textile
Company (Baghdad-Iraq). The performance of these coagulants was investigated through
jar test by comparing dye percent removal at different wastewater pH, coagulant dose,
and initial dye concentration. Results show that alum works better than PAC under acidic
media (5-6) and PAC works better under basic media (7-8) in the removal of both solar
brown and direct black dyes. Higher doses of PAC were required to achieve the
maximum removal efficiency under optimum pH co
Structure of unstable 21,23,25,26F nuclei have been investigated
using Hartree – Fock (HF) and shell model calculations. The ground
state proton, neutron and matter density distributions, root mean
square (rms) radii and neutron skin thickness of these isotopes are
studied. Shell model calculations are performed using SDBA
interaction. In HF method the selected effective nuclear interactions,
namely the Skyrme parameterizations SLy4, Skeσ, SkBsk9 and
Skxs25 are used. Also, the elastic electron scattering form factors of
these isotopes are studied. The calculated form factors in HF
calculations show many diffraction minima in contrary to shell
model, which predicts less diffraction minima. The long tail
Classical cryptography systems exhibit major vulnerabilities because of the rapid development of quan tum computing algorithms and devices. These vulnerabilities were mitigated utilizing quantum key distribution (QKD), which is based on a quantum no-cloning algorithm that assures the safe generation and transmission of the encryption keys. A quantum computing platform, named Qiskit, was utilized by many recent researchers to analyze the security of several QKD protocols, such as BB84 and B92. In this paper, we demonstrate the simulation and implementation of a modified multistage QKD protocol by Qiskit. The simulation and implementation studies were based on the “local_qasm” simulator and the “FakeVigo” backend, respectively. T
... Show Morein this paper, we study and investigate a simple donor-acceptor model for charge transfer formation using a quantum transition theory. The transfer parameters which enhanced the charge transfer and the rate of the charge transfer have been calculated. Then, we study the net charge transfer through interface of Cu/F8 contact devices and evaluate all transfer coefficients. The charge transfer rate of transfer processes is found to be dominated in the low orientation free energy and increased a little in decreased potential at interface comparison to the high potential at interface. The increased transition energy results in increasing the orientation of Cu to F8. The transfer in the system was more active when the system has large driving for
... Show MoreMetasurface polarizers are essential optical components in modern integrated optics and play a vital role in many optical applications including Quantum Key Distribution systems in quantum cryptography. However, inverse design of metasurface polarizers with high efficiency depends on the proper prediction of structural dimensions based on required optical response. Deep learning neural networks can efficiently help in the inverse design process, minimizing both time and simulation resources requirements, while better results can be achieved compared to traditional optimization methods. Hereby, utilizing the COMSOL Multiphysics Surrogate model and deep neural networks to design a metasurface grating structure with high extinction rat
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