In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group ð¶2ð‘£where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule fromð·3ℎto ð¶2ð‘£, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symmetry species. Finally the strain angular energy of molecules was calculated in a manner of isodesmic reaction
Gamma - irradiation effect on polymethylmethacrylate (PMMA) samples has been studied using Positron Annihilation Lifetime (PAL) method. The orthopositronium (o-Ps) lifetime τ3, hence the o-ps parameters, the volume hole size (Vh) and the free volume fraction (Ꞙh) in the irradiated samples were measured as a function of gamma-irradiation dose up to 28.05 kGy. It has been shown that τ 3, Vh, and Ꞙh, are increasing in general with increasing gamma-dose, to reach a maximum percentage increment of 22.42% in τ3, 60% in Vh and 29.5% in Ꞙh, at. 2.55 kGy, whereas τ2 reaches maximum increment of 119. 7% at 7.65 kGy. The results s
... Show MoreNonlinear differential equation stability is a very important feature of applied mathematics, as it has a wide variety of applications in both practical and physical life problems. The major object of the manuscript is to discuss and apply several techniques using modify the Krasovskii's method and the modify variable gradient method which are used to check the stability for some kinds of linear or nonlinear differential equations. Lyapunov function is constructed using the variable gradient method and Krasovskii’s method to estimate the stability of nonlinear systems. If the function of Lyapunov is positive, it implies that the nonlinear system is asymptotically stable. For the nonlinear systems, stability is still difficult even though
... Show MoreThe nuclear ground-state structure of some Nickel (58-66Ni) isotopes has been investigated within the framework of the mean field approach using the self-consist Hartree-Fock calculations (HF) including the effective interactions of Skyrme. The Skyrme parameterizations SKM, SKM*, SI, SIII, SKO, SKE, SLY4, SKxs15, SKxs20 and SKxs25 have been utilized with HF method to study the nuclear ground state charge, mass, neutron and proton densities with the corresponding root mean square radii, charge form factors, binding energies and neutron skin thickness. The deduced results led to specifying one set or more of Skyrme parameterizations that used to achieve the best agreement with the available experimental
... 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 MoreWe 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 MoreThe corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreThe phenomenon of spatial variation in the economic, social and urban development levels is considered prevalent in most of the economic and social systems,this relates to the concentration of most of those activities in certain regions and because of their rarity in other regions , that led to the emergence of the problem of the sharp contrast between the most developed areas and least developed areas within the same region or within the regions of the same country,
Reduction of this variables , in addition to the development of areas through following up and relying on an effective regional development enabling to reduce unemployment as well as to stop the migration of the unplanned for population,
And the ideal use of available
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 F
... Show More