The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

In this paper, the effect of sulfur substitution by arsenic on the structural, optical properties of thin films of the trivalent chalcogenide Se66S44-xAsx at different concentrations (where x = 0, 8, 16, and 24 at %) was studied. Thin films with a thickness of (300±10 nm) were prepared using thermal evaporation of bulk samples. Structural examinations were performed using XRD and AFM techniques. All the studied film samples were amorphous in structure and the intensity of the crystalline parts was high in the range of 10-40. Also, in Atomic Force Microscopy (AFM). It was found that increasing the concentration of arsenic affects the structural parameters such as surface roughness, particle density, and average grain size. As the ar

Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

     In this study, cadmium oxide (CdO) was deposited on glass bases by thermal chemical spraying technique at three concentrations (0.05, 0.1, 0.15) M and then was irradiated by CO₂ laser with 10.6 μm wave length and 1W power. The results of the atomic force microscope AFM test showed that the surfaces of these CdO thin films were homogenous and that the laser irradiated effect resulted in decreasing the roughness of the surface as well as the heights of the granular peaks, indicating a greater uniformity and homogeneity of the surfaces. The optical properties were studied to determine laser effect. The results of optical tests of these thin films showed that the photoluminescence spectra and absorption s

Shear wave velocity is an important feature in the seismic exploration that could be utilized in reservoir development strategy and characterization. Its vital applications in petrophysics, seismic, and geomechanics to predict rock elastic and inelastic properties are essential elements of good stability and fracturing orientation, identification of matrix mineral and gas-bearing formations. However, the shear wave velocity that is usually obtained from core analysis which is an expensive and time-consuming process and dipole sonic imager tool is not commonly available in all wells. In this study, a statistical method is presented to predict shear wave velocity from wireline log data. The model concentrated to predict shear wave velocity fr

Porous asphalt paving is a modern design method that differs from the usual asphalt pavements' traditional designs. The difference is that the design structure of porous pavements allows the free passage of fluids through their layers, which controls or reduces the amount of runoff or water accumulated in the area by allowing the flow of rain and surface runoff.  The cross-structure of this type of paving works as a suitable method for managing rainwater and representing groundwater recharge. The overall benefits of porous asphalt pavements include environmental services and safety features, including controlling the build-up of contaminated metals on the road surface, rainwater management, resistance to slipping ac

The properties of structural and optical of pure and doped nano titanium dioxide (TiO₂) films, prepared using chemical spray pyrolysis (CPS) technique, with different nanosize nickel oxide (NiO) concentrations in the range (3-9)wt% have been studied. X-Ray diffraction (XRD) technique where using to analysis the structure properties of the prepared thin films. The results revealed that the structure properties of TiO₂ have polycrystalline structure with anatase phase. The parameters, energy gap, extinction coefficient, refractive index, real and imaginary parts were studied using absorbance and transmittance measurements from a computerized ultraviolet visible spectrophotometer (Shimadzu UV-1601 PC) in the wavelength

Dyes are extensively water-soluble and toxic chemicals. The disposing of wastewater rich with such chemicals has severely impacted surface water quality (rivers and lakes). In the current study, an anionic dye, methyl orange, were extracted from wastewater fluids using bulk liquid membranes supplemented with an anionic carrier (Aliquat 336 (QCI)). Parameters including solvent type (carbon tetrachloride and chloroform), membrane stirring speed (100-250 rpm), mixing speed of both phases (50-100 rpm), The feed pH (2-12) and implemented temperature (35-60 °C) were thoroughly analyzed to determine the effect of such variables on extraction effectiveness. Furthermore, the effect of methyl orange (10-50 ppm) in the feed stage and NaOH (0

In this paper the effect of nonthermal atmospheric argon plasma on the optical properties of the cadmium oxide CdO thin films prepared by chemical spray pyrolysis was studied. The prepared films were exposed to different time intervals (0, 5, 10, 15, 20) min. For every sample, the transmittance, Absorbance, absorption coefficient, energy gap, extinction coefficient and dielectric constant were studied. It is found that the transmittance and the energy gap increased with exposure time, and absorption. Absorption coefficient, extinction coefficient, dielectric constant decreased with time of exposure to the argon plasma

Iraqi oil crudes have some of the physical and chemical characteristics that distinguish it from other types of oil crudes in the world. Some of these features such us molecular composition, rheological, viscosity and emulsions are studied carefully by researchers. In this work, a comparative study of the linear and the non-linear optical properties for typical heavy and light crude oils of Iraqi origin was studied utilizing Z-scan technique. The He -Ne laser of wavelength 632.8 nm had been used for this purpose. These samples were collected from Basra and Kut oil fields. The values of the non-linear refractive index (n₂), non-linear absorption coefficient (β), and third-order electrical susceptibility (χ³) were e