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.
The bubble columns are widely used as a two or three phase reactor in industrial chemical process such as absorption, biochemical reactions, coal liquefaction, etc. To design such a column, two main parameters should be taken in consideration, the gas hold-up (), and the liquid phase mass transfer coefficient KLa. The study includes the effect of gas velocity and the addition of alcohols on gas hold-up and mass transfer coefficient in bubble column with draught tube when the length of the column is 1.5m and the ratio of the draught tube diameter to the column diameter equals 0.5 and the air dispersion into the base of the draught tube using a multi hole tuyere is equivalent to a diameter of 0.15 mm and
... Show MoreThe study is about Maxwell , three dimensions of non – Newtonian fluid. Method of th Homotopy applied to analysis mass transfer and heat with thermophoresis effects. (Sc), Impact of therrmophoretic (𝜏), magnetic (M), Biot (γ), radiation (Rd),Schmidt Prandtle (Pr) parameters and ratio parameter(β) on concentration, temperature are offered in the paper.
A field experiment was conducted to grow the wheat crop during the fall season 2020 in Karbala province, north of Ain Al-Tamr District in two locations of different textures and parent materials. The first site (calcareous soil) with a sandy loam texture, is located at (44° 40′ 37′) east longitude and (32° 41′ 34′) north latitude, at an altitude of 32 m above sea level, and an area of 20 hectares. As for the second location (gypsum soil) with a loam texture, it is located at a longitude (45° 41′ 39′) east and a latitude (33° 43′ 34′ north) and at an altitude of 33 m above sea level and an area of 20 hectares. To find out the effect of different tillage systems on water productivity and wheat yield under center pivot irri
... Show MoreThe electron correlation effect for inter-shell have been analysed in terms of Fermi hole and partial Fermi hole for Li-atom in the excited states (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). Fermi hole Δf(r12) and partial Fermi hole Δg(r12 ,r1) were determined in position space. Each plot of the physical properties in this work is normalized to unity. The calculation was performed using Mathcad 14 program.
Four antimony compounds were used in this inves as additives to retard combustion of unsaturated polyester and epoxy resins, namely: 1. Tetraethyl ammonium tribromoethylantimonates (additive I). 2. Tetraethyl ammonium chlorodibromoethylantimonates (additive II). 3. Tetraethyl ammonium trichloroethylantimonates (additive III). 4. Tetraethyl ammonium bromodichloroethylantimonates (additive IV). The effects of these additives on flammability of unsaturated polyester and epoxy resins have been studied by using sheets of the resins with weight percentages of (0.5,1.0,1.5,2.0,2.5&3.0%) of the additives in dimensions of (150 X150X3)mm .Three standard test methods were used to measure the flame retardation which are: (ASTM:D -2863), (ASTM:D-635
... Show MoreArtemisia is a perennial wild shrub with large branches and compound leaves. Artemisia contains about 400 types, and its medical importance is due to the presence of many active substances and compounds such as volatile oils, alkaloids and flavonoids, glycosides, saponins, tannins, and coumarins. This study was designed to study the effect of the aqueous extract of the fruit of the Artemisia plant on the organs of the body, as well as to know its ability to activate the hepatic enzyme alanine transaminase (ALT/GPT). The fruit of this shrub was extracted using the measurement technique gas chromatography-mass spectrometry (GC/MASS) and organic solvent hexane and ethyl acetate in one to one ratio. It contained 21 compounds, a high percentage
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet
... Show MoreIn this numerical study a detailed evaluation of the heat transfer characteristics and flow structure in a laminar and turbulent flow through a rectangular channel containing built-in of different type vortex generator has been a accomplished in a range of Reynolds number between 500 and 100,000.A modified version of ESCEAT code has been used to solve Navier-Stokes and energy equations. The purpose of this paper is to present numerical comparisons in terms of temperature, Nusselt number and flow patterns on several configurations of longitudinal vortex generator including new five cases. The structures of heat and flow were studied, using iso-contours of velocity components, vortices, temperature and Nusselt n
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