The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Porcelain is one of the most important ceramic materials with a wide range of traditional and technical applications. Since most mixtures of porcelain have a high sintering temperature, bentonite has been added in this research to improve the characteristics of sintering and burning. The porcelain mixture consisted of the following Iraqi raw materials: 30% wt kaolin, 30 wt% non-plastic clay (grog), 10% wt sodium feldspar, 10 wt% potassium feldspar and 20 wt% flint. After the mechanical mixing process and transfer the powder mixture to the slurry by adding distilled water, then different weight percentage of the sodium bentonite(0, 2.5, 5, 7.5 and 10) wt% was added. The specimens were prepared by using the solid casting m
... Show MoreThis research deals with study of the effect of additives on rheological properties (yield point, plastic viscosity ,and apparent viscosity) of emulsions. Twenty seven emulsion samples were prepared; all emulsions in this investigation are invert emulsions when water droplets are dispersed in diesel oil. The resulting emulsions are called water-in-oil (W/O) emulsions. The rheological properties of these emulsions were investigated using a couett coaxial cylinder rotational viscometer (Fann-VG model 35 A), by measuring shear stress versus shear rate. It was found that the effect of additives on rheological properties of emulsions as follow: the increase in the concentration of asphaltic material tends to increase the rheological propertie
... Show MoreFabrication of a photodetector consists of the conjugated polymer "MEH-PPV"- poly (2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenlenevinylene) and MEH-PPV:MWCNT nanocomposite thin film. The volume ratio investigated was 0.75:0.25. MEH-PPV was dissolved in chloroform solvent and doped with MWCNTs. The spin coating method was used to achieve a facile and low cost photodetector. The absorption spectrum decreases by adding the CNTs. The PL spectrum detected recombination curve results by doping the polymer with CNTs, and AFM measurement showed an increase of roughness average from (0.168 to 2.43nm) of "MEH-PPV" and "MEH-PPV:CNTs", respectively. The doping ratio 0.25, which has a higher photoresponsivity, was evaluated at 1.70 A/W and 2.14 A/W of th
... Show MoreA new two series of liquid crystalline Schiff bases containing thiazole moiety with different length of alkoxy spacer were synthesized, and the relation between the spacer length and the liquid crystalline behavior was investigated. The molecular structures of these compounds were performed by elemental analysis and FTIR, 1HNMR spectroscopy. The liquid crystalline properties were examined by hot stage optical polarizing microscopy (OPM) and differential scanning calorimetry (DSC). All compouns of the two series display liquid crystalline nematic mesophase. The liquid crystalline behaviour has been analyzed in terms of structural property relationship
One of the most difficult tasks in modern medical societies is the process of identifying a cure for many infectious diseases caused by drug-resistant microbes. Therefore, it has become necessary to discover new compounds that work in this regard. The currently prepared Schiff base, derived from thiazole, has a biological activity against bacteria and biofilms and its activity increases when it is associated with copper, zinc and platinum ions and forms metal complexes. This study highlights the synthesis and evaluation of novel biological compounds as inhibitors of bacterial growth and biofilms. A three newly complexes are resulting from the reaction of a new Schiff base ligand (LC) with metal ions (Zn, Cu, Pt). The new ligand (LC)
... Show MoreThe effect of operating parameters on the batch scale separation of hydrocarbon mixture (benzene and hexane) using
emulsion liquid membrane technique is reported. Sparkleen detergent was used as surfactant and heavy mineral oil as
solvent to receive the permeates.
From the experimental results, the parameters that influenced the permeation are, composition of feed, contact time
with solvent, ratio of volume of solvent to volume of hydrocarbon feed, ratio of volume of surfactant solution to volume
of hydrocarbon feed, surfactant concentration, mixing intensity and glycerol as polar additive in the surfactant solution
to eliminate drop breakup.
The best conditions for the separation in this study were found to be: comp
In this work, four electronic states ( , , and ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for ( and , and ) of the molecules have been compared with many values, theoretical and experimental values, and appear converge
... Show MoreIn this study, Epoxy Resin plates was prepared by mixing epoxy(A) and hardner(B)with ratio(A:B) (3:1) with different thickness (0.3-0.96)cm. The effect of thickness on optical properties have been studied (absorption ,transmission ,reflectance) also the optical constant were found like (absorption coefficient, extenuation coefficient and refraction index) for all of the prepared plates. The results have shown that by increasing the thickness of plates., the absorption intensity increase in which at plates thickness (0.3-0.96)cm the absorption intensity were(1.54-1.43) respectively, and since absorption peak for epoxy occur in ultraviolet region and exactly at wavelength(368)nm and energy gap(Eg=3.05 eV) thus their good transmittance in the
... Show MoreThis research of using Feldspar in the production self compacting concrete (SCC) ( 5,10,15 )% as partial replacement by weight of cement .In this research some of fresh properties of SCC ( slump flow used V-funnel test and filling ability used ( U- box test ) for concrete mixes and also some of the harden properties of SCC ( compressive and flexural tests ). The research results showed that negative effect of Feldspar on the fresh properties of self compacting concrete but the positive effect of Feldspar on the harden properties of self compacting concrete .
the films of cdse pure and doped with copper ratio glass substrate effect od cucomcentration technique thikness doped with copper is an anonmg and the density of state increases