This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
Densities ρ and viscosities η for several concentrations of amino acids (Serine, Cysteine and Threonine) at different temperatures (298.15, 303.15 and 308.15K) have been measured. On the basis of these data, the apparent molal volumes v , partial molal volumes at infinite dilution v , slope Sv , Gibbs free energy of activation for viscous flow of solution ∆G1,2 and Jones – Dole Bcoefficients were calculated the nature of solute-solvent and solute-solute interactions have been discussed in terms of the values of v , v , Sv and B-coefficents
This study has been undertaken to postulate the mechanism of impact test at low velocities. Thin-walled tubes of 100Cr6 were deformed under axial compression. In the present work there are seven velocities (4.429,4.652,5.240,5.600,5.942,6.264, 6.569) m\sec were applied to show how they effect the load, change in length, also the kinetic energy. However, the comparison between the obtained results and the other studies (Alexandar[3] , Abramowicz[4], Ayad[5]) was made the present work and Ayad data show good agreement. Load, change in length, kinetic energy were determined to understand the impact test.
In the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
The present work reports the performance of three types of polyethersulfone (PES) membrane in the removal of highly polluting and toxic lead Pb2+ and cadmium Cd2+ ions from a single salt. This study investigated the effect of operating variables, including pH, types of PES membrane, and feed concentration, on the separation process. The transport parameters and mass transfer coefficient (k) of the membranes were estimated using the combined film theory-solution-diffusion (CFSD), combined film theory-Spiegler-Kedem (CFSK), and combined film theory-finely-porous (CFFP) membrane transport models. Various parameters were used to estimate the enrichment factors, concentration polarization modulus, and Péclet number. The pH values signif
... Show MoreEmulsion Liquid Membrane (ELM) is an emerging technology that removes contaminants from water and industrial wastewater. This study investigated the stability and extraction efficiency of ELM for the removal of Chlorpyrifos Pesticide (CP) from wastewater. The stability was studied in terms of emulsion breakage. The proposed ELM included n-hexane as a diluent, span-80 as a surfactant, and hydrochloric acid (HCl) as a stripping agent. Parameters such as mixing speed, aqueous feed solution pH, internal-to-organic membrane volume ratio, and external-to-emulsion volume ratio were investigated. A minimum emulsion breakage of 0.66% coupled with a maximum chlorpyrifos extraction and stripping efficiency were achieved at 96.1% and 95.7% at b
... Show MoreThe electronic properties and Hall effect of thin amorphous Si1-xGex:H films of thickness (350 nm) have been studied such as dc conductivity, activation energy, Hall coefficient under magnetic field (0.257 Tesla) for measuring carrier density of electrons and holes and Hall mobility as a function of germanium content (x = 0–1), deposition temperature (303-503) K and dopant concentration for Al and As in the range (0-3.5)%. The composition of the alloys and films were determined by using energy dispersive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS).
This study showed that dc conductivity of a-Si1-xGex:H thin films is found to increase with increasing Ge content and dopant concentration, whereas conductivity activati
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
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