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 energ

This study investigates the possibility of removing ciprofloxacin (CIP) using three types of adsorbent based on green-prepared iron nanoparticles (Fe.NPs), copper nanoparticles (Cu. NPS), and silver nanoparticles (Ag. NPS) from synthesized aqueous solution. They were characterized using different analysis methods. According to the characterization findings, each prepared NPs has the shape of a sphere and with ranges in sizes from of 85, 47, and 32 nanometers and a surface area of 2.1913, 1.6562, and 1.2387 m²/g for Fe.NPs, Cu.NPs and Ag.NPs, respectively. The effects of various parameters such as pH, initial CIP concentration, temperature, NPs dosage, and time on CIP removal were investigated through batch experiments. The res

Cr2O3 thin films have been prepared by spray pyrolysis on a glass substrate. Absorbance and transmittance spectra were recorded in the wavelength range (300-900) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of dielectric constant and optical conductivity were expected. It was found that all these parameters increase as the annealing temperature increased to 550°C.

The effect of 0.662MeV gamma radiation on the optical properties of the CdTe thin films was studied. 300nm thickness of CdTe samples were irradiated with doses (10, 20, 30,60krad) in room temperature. The absorption spectra for all the samples were recorded using UV- Visible spectrometer in order to calculate the energy gap, width of localized states and optical constants(refractive index, extinction coefficient, real and imaginary parts of dielectric constant). The optical energy gap was found to decrease from (1.53 to 1.48 eV), while the width of localized states increased from (1.34 to 1.49 eV) with the increasing of radiation dose. The behavior of energy gap with the irradiation dose makes the material a good candidate for dosimetry

Pure Polyaniline salt, and protonation PANI by H2SO4 were synthesized by electro-chemical oxidative polymerization of aniline with acidity of H2SO4. The solution was prepared in reaction temperature equal 291 K and the acidity of aqueous solution was 1 molarities. The prepared polyaniline was characterized by FT-IR, the result indicate that the intensity is increase with increasing of applied voltage. The dc conductivity has been measured for bulk polyaniline pure and doped in the form of compressed pellet with evaporated Ohmic Al electrodes in temperature range (303-423) K. The Eav energy of the thermal rate process of the electrical conductivity was determined. The results indicate that the dc conductivity of doped samples are two or t

Nano TiO₂ thin films on glass substrates were prepared at a constant temperature of (373 K) and base vacuum (10_-3 mbar), by pulsed laser deposition (PLD) using Nd:YAG laser at 1064 nm wavelength. The effects of different laser energies between (700-1000)mJ on the properties of TiO₂ films was investigated. TiO₂ thin films were characterized by X-ray diffraction (XRD) measurements have shown that the polycrystalline TiO₂ prepared at laser energy 1000 mJ. Preparation also includes optical transmittance and absorption measurements as well as measuring the uniformity of the surface of these films. Optimum parameters have been identified for the growth of high-quality TiO₂ films

A comparative investigation of gas sensing properties of SnO2 doped with WO3 based on thin film and bulk forms was achieved. Thin films were deposited by thermal evaporation technique on glass substrates. Bulk sensors in the shape of pellets were prepared by pressing SnO2:WO3 powder. The polycrystalline nature of the obtained films with tetragonal structure was confirmed by X-ray diffraction. The calculated crystalline size was 52.43 nm. Thickness of the prepared films was found 134 nm. The optical characteristics of the thin films were studied by using UV-VIS Spectrophotometer in the wavelength range 200 nm to 1100 nm, the energy band gap, extinction coefficient and refractive index of the thin film were 2.5 eV , 0.024 and 2.51, respective

The semiconductor ZnO is one of II – VI compound group, it is prepare as thin films by using chemical spray pyrolysis technique; the films are deposited onto glass substrate at 450 °C by using aqueous zinc chloride as a spray solution of molar concentration 0.1 M/L. Sample of the prepared film is irradiating by Gamma ray using CS 137, other sample is annealed at 550°C. The structure of the irradiated and annealed films are analyzed with X-ray diffraction, the results show that the films are polycrystalline in nature with preferred (002) orientation. The general morphology of ZnO films are imaged by using the Atomic Force Microscope (AFM), it constructed from nanostructure with dimensions in order of 77 nm.
The optical properties o

The aim of this paper is to demonstrate the effect of Na2[Fe(CN)5.NO].2H2O impurity (0.1 M) concentration on the dielectrical properties of poly (P-Aminobenzaldehyde) terminated by pheneylenediamine in the frequency and temperature ranges (1-100)KHz and (283-348) K respectively.These properties include dissipation factor, series and parallel resistance, series and parallel capacitance, real and imaginary part of the dielectric constant, a.c conductivity and impedance (real and imaginary) part, that have been deduced from equivalent circuit. The investigation shows that adding Na2[Fe(CN)5.NO].2H2O as additive to the polymer lead to increase of the dielectric constant with increasing temperature and it is decreasing with increasing the freq

In this work, the rate of charge transfer (CT) reaction at the N3-ZnS interface was calculated using a quantitative computational model to evaluate the efficiency of N3-ZnS heterojunction dye-sensitized solar cell devices using different types of solvents. This work discussed the influence of the effective driving energy force on the charge transport rate and performance of N3-ZnS devices with various solvents based on a donor-acceptor model. A solar cell model was used to study the optical efficiency when changing some of its parameters, such as the type of material and the thickness of the film, as they are important factors influencing the quality of the solar cell. It was found that the transition energy varies with different so