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.
Abstract
Semiconductor-based gas sensors were prepared, that use n-type tin oxide (SnO2) and tin oxide: zinc oxide composite (SnO2)1-x(ZnO)x at different x ratios using pulse laser deposition at room temperature. The prepared thin films were examined to reach the optimum conditions for gas sensing applications, namely X-ray diffraction, Hall effect measurements, and direct current conductivity. It was found that the optimum crystallinity and maximum electron density, corresponding to the minimum charge carrier mobility, appeared at 10% ZnO ratio. This ratio appeared has the optimum NO2 gas sensitivity for 5% gas concentration at 300 °C working temperat
... Show MoreIn 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 MoreDue to the energy crisis and the stringent environmental regulations, diesel engines are offering good hope for automotive vehicles. However, a lot of work is needed to reduce the diesel exhaust emissions and give the way for full utilization of the diesel fuel’s excellent characteristics.
A kind of cetane number improver has been proposed and tested to be used with diesel fuel as ameans of reducing exhaust emissions. The addition of (2-ethylhexyl nitrate) was designed to raise fuel cetane number to three stages, 50, 52 and 55 compared to the used conventional diesel fuel whose CN was 48.5. The addition of CN improver results in the decre
... Show MoreDiabetes is a complex set of diseases require continuous medical care, to control blood sugar and prevent complications is .The aim of this research is to determine the effect of administration of L carentin to diabetics on the lipid profile. The research was conducted on sixty diabetic patients were selected from endocrinology and diabetes center / Al-Rusafa, within selected criteria. The patients divided into 3 groups (control group of healthy people and two groups of patients with diabetes who were on metformin and glibenclamide, one group took a L carnitine in a dose of 1000 mg twice daily and a group dealing with a placebo for a period of 3 months continuously). The study found that patients who took Lc
... Show MoreOne of the most popular causes for implant infection is dental plaque bacteria. Previous studies have shown the bactericidal effect of CO2 laser irradiation on bacteria associated with soft tissue surrounding the implant materials. No published studies have examined the effect of irradiation by CO2 laser on Streptococcus oralis and Staphylococcus aureus.The aim of this study was to evaluate the bactericidal effect of CO2 laser on bacteria that are causing dental implant infections. This study was carried out on two isolates of bacterial species out of 25 samples, isolated from patients having soft tissue infections around the dental implant. These two pure isolates including Streptococcus oralis and Staphylococcus aureus were identified
... Show MoreDevelopment of NSAIDS based on inhibiting cyclooxygenase activity. However, the different physiological consequences arrised by appearance of new drugs with different selectivity to COX-2 enzyme upon their administration with their relevant affects on some cardiovascular risk factors. To study the potential effects of relatively diclofenac and highly specific celecoxib COX-2 inhibitors on lipid profile and serum C-reactive protein in type 2 diabetes, whom have hyperlipidemia to be compared by their effects with normolipidemic patients. A total number of 34 type 2 diabetics (14 normolipidemics and 20 hyperlipidemics) treated with either diclofenac 100mg/day or celecoxib 200mg/day for eight weeks. Analysis of results indi
... Show MoreThis study evaluated the structural changes of enamel treated by the Regenerate system and carbon dioxide (CO2) laser against acid challenge. Thirty human enamel slabs were prepared and assigned into three groups: Group I: untreated (control); Group II: treated with the Regenerate system; and Group III exposed to CO2 laser. All specimens were subjected to an acid challenge (pH 4.5–7.0) for 14 days. Specimens were evaluated and compared at 120 points using five Raman microspectroscopic peaks; the phosphate vibrations ν1, ν2, ν3, and ν4 at 960, 433, 1029, and 579 cm−1, respectively, and the carbonate at 1070 cm−1, followed by Vickers microhardness test. The ratio of carbonate to phosphate was correlated to the equivalent mic
... Show MoreIs to obtain competitive advantage legitimate objective pursued by all organizations to achieve, because they live today in environments of rapid change and dynamic in order to meet the demands of the customer changing as well as intense competition between the organizations, which requires them to get the location of competitive markets in order to do this will remain to do the building and strengthening competitive advantage to be able to achieve, but that this feature is not easy and is not only through the identification and use of a successful strategy for a competitive standard and then manage it successfully. Hence the research problem of determining the sources of differentiation strategy and its impact on the dimensions of compe
... Show MoreNatural convection heat transfer is experimentally investigated for laminar air flow in a vertical circular tube by using the boundary condition of constant wall heat flux in the ranges of (RaL) from (1.1*109) to (4.7*109). The experimental set-up was designed for determining the effect of different types of restrictions placed at entry of heated tube in bottom position, on the surface temperature distribution and on the local and average heat transfer coefficients. The apparatus was made with an electrically heated cylinder of a length (900mm) and diameter (30mm). The entry restrictions were included a circular tube of same diameter as the heated cylinder but with lengths of (60cm, 120cm), sharp-edge and
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