In this paper, thermal properties were performed by using semi-empirical theoretical calculations to study the molecular structure of a nonlinear molecular system, the (S2F2) molecule in the infrared region, by using semi-empirical quantum programs in the (MNDO / PM3) method. This study is under the condition of obtaining the stable structure of the molecule in which the molecule obtains the minimum value of the total energy. The thermodynamic properties were also calculated, including the heat of formation, whose value was (-61.002kcal / mol), the entropy and its value (78.2916 cal / mol.k), as well as the heat capacity (15.9454 cal / mol.k) and the enthalpy (3763.434 cal /mol), Gibbs Free Energy, it was valued at (-19567.5 cal / mol), these values were taken at the standard temperature 298 k, withdrawing these relationships in graphs and showing the changes in the state That the molecule passes through, and comparing these values with the experimental results.
In this work, Pure and Cu: doped titanium dioxide nano-powder was prepared through a solid-state method. the dopant concentration [Cu/TiO2 in atomic percentage (wt%)] is derived from 0 to 7 wt.%. structural properties of the samples performed with XRD revealed all nanopowders are of titanium dioxide having polycrystalline nature. Physical and Morphological studies were conducted using a scanning electronic microscope SEM test instrument to confirm the grain size and texture. The other properties of samples were examined using an optical microscope, Lee's Disc, Shore D hardness instrument, Fourier-transform infrared spectroscopy (FTIR), and Energy-dispersive X-ray spectroscopy (EDX). Results showed that the thermal conductivity
... Show MoreThis survey investigates the thermal evaporation of Ag2Se on glass substrates at various thermal annealing temperatures (300, 348, 398, and 448) °K. To ascertain the effect of annealing temperature on the structural, surface morphology, and optical properties of Ag2Se films, investigations and research were carried out. The crystal structure of the film was described by Xray diffraction and other methods.The physical structure and characteristics of the Ag2Se thin films were examined using X-ray and atomic force microscopy (AFM) based techniques. The Ag2Se films surface morphology was examined by AFM techniques; the investigation gave average diameter, surface roughness, and grain size mutation values with increasing annealing temperature
... Show MoreThis survey investigates the thermal evaporation of Ag2Se on glass substrates at various thermal
annealing temperatures (300, 348, 398, and 448) °K. To ascertain the effect of annealing
temperature on the structural, surface morphology, and optical properties of Ag2Se films,
investigations and research were carried out. The crystal structure of the film was described by Xray diffraction and other methods.The physical structure and characteristics of the Ag2Se thin films
were examined using X-ray and atomic force microscopy (AFM) based techniques. The Ag2Se
films surface morphology was examined by AFM techniques; the investigation gave average
diameter, surface roughness, and grain size mutation value
In this paper by using δ-semi.open sets we introduced the concept of weakly δ-semi.normal and δ-semi.normal spaces . Many properties and results were investigated and studied. Also we present the notion of δ- semi.compact spaces and we were able to compare with it δ-semi.regular spaces
Phoenix dactylifera l. pinnae (the green leaves of dates palm) were used as natural reinforcing (strengthening) fibers to improve the mechanical properties of polyester as a matrix material, the fibers of the green leaves of dates palm were used in two lengths, 10 and 20mm with five rates of 0, 2.5, 5, 10, and 20% , where the reinforcing with the leaves fibers increases the hardness strength from 76.5 to be about 86.55 , the Impact value raised from about 0.313 to 0.461 , in addition to that the flexural strength from 2.66 to be about 55 , and the thermal conductivity increases from 2.54 𝑤∕𝑚.℃ to 5.41 𝑤∕𝑚.℃. The results of the present search explains that the composite samples reinforced at rate 20% and 10mm fiber length
... Show MoreA theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
... Show MoreIn this study, the ZnTe thin films were deposited on a glass substrate at a thickness of 400nm using vacuum evaporation technique (2×10-5mbar) at RT. Electrical conductivity and Hall effect measurements have been investigated as a function of variation of the doping ratios (3,5,7%) of the Cu element on the thin ZnTe films. The temperature range of (25-200°C) is to record the electrical conductivity values. The results of the films have two types of transport mechanisms of free carriers with two values of activation energy (Ea1, Ea2), expect 3% Cu. The activation energy (Ea1) increased from 29meV to 157meV before and after doping (Cu at 5%) respectively. The results of Hal
... Show MorePoly(L-lactic acid) (PLLA)/poly(caprolactone) (PCL) and two types of organoclay (OMMT) including a fatty amide and ocatdecylamine montmorillonite (FA-MMT and ODA-MMT) were employed to produce polymer nanocomposites by melt blending. Materials were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), elemental analysis, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Mechanical properties were also investigated for these nanocomposites. The nanocomposites showed increasing mechanical properties and thermal stability. XRD results indicated that the materials formed nanocomposites. SEM morphology showed that increasing content of OMMT reduc
... Show MoreA theoretical calculations of the rate constant of electron transfer (ET) in a dye – semiconductor system with variety solvent are applied on system contains safranineT dye with TiO2 in many solvents like water, 1-propanol, Formamide, Acetonitrile and Ethanol.
A matlap program has been written to evaluate many parameters such that, the solvent reorganization energy, effective free energy, activation free energy, coupling matrix element and the rate constant of electron transfer.
The results of the rate constant of electron transfer calculated theoretically are in a good agreement with experimental and theoretical value
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