III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Results show that the lattice constant increases with the increasing in the arsenide concentration in the alloy. The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these concentrations have been reported.
Background: Essential oils extracted from plants have been widely used in antimicrobial activity, particularly the Callistemon viminalis, with a high number of essential oils extracted. Objectives: To identify the chemical composition of essential oil derived from Callistemon viminalis and evaluates its antimicrobial activity against selected bacterial and fungal strains. Subjects and methods: During the study, the antimicrobial activity of different selected essential oils on some bacteria (Escherichia coli, Pseudomonas aeruginosa, Salmonella enteritidis, Staphylococcus aureus, and Streptococcus pneumonia) and fungus (Candida albicans) was evalua |
In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreIn this study we examine variations in the structure of perovskite compounds of LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 synthesized using the solid state reaction method. The samples’ compositions were assessed using X-ray fluorescence (XRF) analysis. The La: Ba: Ca: Cu ratios for samples LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 were found by XRF analysis to be around 1:2:0:2, 1:2:1:3, and 1:2:2:5, respectively. The samples’ well-known structures were then analyzed using X-ray diffraction. The three samples largely consist of phases 1202, 1213, and 1225, with a trace quantity of an unknown secondary phase, based on the intensities and locations of the diffraction peaks. According to the measured parameters a, b, and c, every sa
... Show MoreIn this work, an important sugar alkynyl ether has been synthesized in two subsequent steps starting from commercially available D-galactose (3). This kind of compounds is highly significant in the synthesis of biologically active molecules such as 1,2,3-triazole and isoxazoles. In the first step, galactose (3) was reacted with acetone in the presence of anhydrous copper (II) sulfate to produce 1,2:3,4-di-O-isopropylidene-α-D-galactose (4) in good yield. The latter was reacted with excess of 3-bromoprop-1-yne in DMF in the presence of NaOH pellets to afford the target molecule 5 in a very good yield. The temperature of this step is crucial in determining the reaction yi
... Show MoreAquatic Oligochaetes community in the Iraqi southern marshes, Al- Hawiezah, Al-Chibayish and Al-Hammar, have been studied for the period from July 2006 to June 2007. Two sites within each marsh, in addition to a reference site located at Shatt Al-Garma, have been chosen for sample collection using Ekman dredge. The results revealed that the highest average annual density was 16800 individual / m2 recorded in Al-Hawiezah marsh, while in Al-Chibayish and al-Hammar marsh the density did not exceed 5111 individual/m2. In contrast, the density of Oligochaetes recorded in Shatt Al-Garma was about 10500 individual / m2. The highest monthly density was recorded in April 2007.The highest local percentage occurrence was 96% recorded in Al-Hawiezah ma
... Show MoreIraqi siliceous rocks were chosen to be used as raw materials in this study which is concern with the linear shrinkage and their related parameters. They are porcelinite from Safra area (western desert) and Kaolin Duekla, their powders were mixed in certain percentage, to shape compacts and sintered. The study followed with thermal and chemical treatments, which are calcination and acid washing. The effects on final compact properties such as linear shrinkage were studied. Linear shrinkage was calculated for sintered compacts to study the effects of calcination processes, chemical washing, weight percentage, sintering processes, loading moment were studied on this property where the compacts for groups is insulating materials.
Linear
Various semantic innovations and expansions have been tackled as factors and sources of neos. A variety of internal (linguistic) and external (extra-linguistic) motives and motifs leads to the appearance of new terms causing such changes in the political language. Some statesmen are productive in introducing new terms and creative in manipulating expressions and meanings.
New words are nonces that get metaphorical expansion for quadrilateral motivations resting on extra meaning innovation, new terms at the semantic expansions to be honed as neos. In tracing the phases of the semantic processes of neos and hulks, lexical and semantic changes might be of widening or narrowing of refe
... Show MoreA sensitive spectrophotometric method was developed for the estimation of cefdinir (CFD), a cephalosporin species. This study involves two methods, and the first method includes the preparing of azo dye by the reaction of CFD diazonium salt with 4-Tert-Butylphenol (4-TBP) and 2-Naphthol (2-NPT) in alkaline medium, which shows colored dyes measured at λmax 490 and 535 nm, respectively. Beer's law was obeyed along the concentration range of (3-100) μg.ml-1. The limits of detection were 0.246, 0.447 μg.ml-1 and molar absorptivities were 0.6129×104, 0.3361×104 L.mol-1cm-1 for (CFD-4-TBP) and (CFD-2-NPT), respectively. The second method includes preconcentration for cefdinir dyes by using cloud point extraction in the presence of Triton
... Show MoreUsing sodium4-((4,5-diphenyl-imidazol-2-yl)diazenyl)-3-hydroxynaphthalene-1-sulfonate (SDPIHN) as a chromogenic reagent in presence of non-ionic surfactant (Triton x-100) to estimate the chromium(III) ion if the wavelength of this reagent 463 nm to form a dark greenish-brown complex in wavelength 586 nm at pH=10,the complex was stable for longer than 24 hours. Beer's low, molar absorptivity 0.244×104L.mol-1.cm-1, and Sandal's sensitivity 0.021 µg/cm2 are all observed in the concentration range 1-11 µg/mL. The limits of detection (LOD) and limit of quantification (LOQ), respectively, were 0.117 µg/mL and 0.385µg/mL. (mole ratio technique, job's method) were employed to
... Show MoreDensity Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C
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