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 .
Aspect-Oriented Software Development (AOSD) is a technology that helps achieving
better Separation of Concern (SOC) by providing mechanisms to identify all relevant points
in a program at which aspectual adaptations need to take place. This paper introduces a
banking application using of AOSD with security concern in information hiding.
Attempts were made over the years to achieve economic and easy methods for water purification. This could well save time, cost, and earn a good process quality for many countries. This study aims to enhance the purification process parameters for Congo red dye polluted water and introduce a developed methodology with an impact on many associated parameters such as the time for water purification process. The research proposes a method to achieve this time reduction by mixing gold nanoparticle (AuNPs) (prepared by chemical reduction method) with Titanium dioxide nanoparticles (TiO2NPs) (prepared by sol-gel techniques). The resulting mixture is incorporated into PVA host to synthesize a hard disk used as a purification d
... Show MoreQuadrupole transition rates and effective charges are calculated for even-even Si,
S and Ar isotopes based on sd and sdpf -shell model spaces. Shell model
calculations are performed with sd shell-model space for neutron number (N) ≤ 20
and sdpf shell-model space for N > 20. Excitation out of major shell space are taken
into account through a microscopic theory which allows particle-hole excitation
from the core and model space orbits to all higher orbits with 2 excitation.
Effective charges are obtained for each isotope. The results show a systematic
increase in the B(E2) values for N 20. Shell model calculation predicts the erosion
of the N=28 magicity in the neutron rich 42Si. No clear indications abo
In this work, the fusion cross section , fusion barrier distribution and the probability of fusion have been investigated by coupled channel method for the systems 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm with semi-classical and quantum mechanical approach using SCF and CCFULL Fortran codes respectively. The results for these calculations are compared with available experimental data. The results show that the quantum calculations agree better with experimental data, especially bellow the Coulomb barrier, for the studied systems while above this barrier, the two codes reproduce the data.
We have theoretically investigated the in-plane lattice thermal conductivity of Zn4Sb3single quantum well structure taking into account spatial confinement of phonons. The calculations were carried out for free-surface quantum wells with thickness 8.5nm in the room temperature. We show that the lattice thermal conductivity is a significant reduce. The reduction is mostly due to the drop in the average group velocity caused by the spatial confinement of acoustic phonons and the corresponding increase in phonon relaxation rates. The predicted decrease is important for the anticipated applications of Zn4Sb3 nanostructure materials for room-temperature thermoelectric devices. Our theoretical results are in a good agreement with available exp
... Show MoreElectrochemical method was used to prepare carbon quantum dots (CQDs). Size of matter was nature when evaluate via X-ray diffraction (XRD). A distinct peak at 2θ equal to 31.6° and three other small peaks at 38.28°, 56.41° and 66.12° were observed. The measures of Fourier Transform Infrared Spectroscopy (FTIR) showed the bonds in the transmittance spectrum are manufactured with carbon nanostructures in view. The first peaks are the O–H stretching vibration bands at (3417 and 2922) cm−1, (C–O–H at 1400, and 1317) cm−1, (C–H), (C=C), (C–O–H), (C=O), and (C–O) bonds at 2850, 1668, 1101, and 1026 cm−1 sequentially. The transmission electron microscopy (TEM) results presented that the spherical CQDs are in shape and on a
... Show MoreIn this paper, we have examined the effectiveness exchange of optical vorticity via three-wave mixing (TWM) technique in a four-level quantum dot (QD) molecule by means of the electron tunneling effect. Our analytical analysis demonstrates that the TWM procedure can result in the production of a new weak signal beam that may be absorbed or amplified within the QD molecule. We have taken into account the electron tunneling as well as the relative phase of the applied lights to assess the absorption and dispersion characteristics of the newly generated light. We have discovered that the slow light propagation and signal amplification can be achieved. Our results show that the exchange o
Mn2+ and Ce3+ Doped ZnS nanocrystals were prepared by a simple microwave irradiation method under mild condition. The starting materials for the synthesis of Mn2+ and Ce3+ Doped ZnS P nanocrystals were zinc acetate as zinc source, thioacetamide as a sulfur source, manganese chloride and Cerium chloride as manganese and cerium sources respectively (R & M Chemical) and ethylene glycol as a solvent. All chemicals were analytical grade products and used without further purification. The nanocrystals of Mn2+ and Ce3+ Doped ZnS P with cubic structure were characterized by X-ray powder diffraction (XRD), the morphology of the film is seen by field effect scanning electron microscopy (FESEM). The composition of the samples is analyzed by EDS. The s
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