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 pheny

This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

Three different distribution modules of silicon solar cells in a panel are used in this study . Each module consists of five identical circular silicon solar cells of radius (5cm) and then the total panel areas are identical. The five solar cells are arranged in the panel in different shapes: circular, triangular and rectangular .The efficiency for these three panel distribution are measured indoor and outdoor. The results show that the efficiency is a function of the cells distribution.

Motives: Baghdad is the capital city and an important political, administrative, social, cultural and economic centre of Iraq. Baghdad’s growth and development has been significantly influenced by efforts to accommodate various needs of its steadily growing population. Uncontrolled population and urban growth have exerted negative effects in numerous dimensions, including environmental sustainability because urban expansion occurred in green spaces within the city and the surrounding areas.Aim: The aim of this study was to examine the planning solutions in Baghdad’s green areas in the past and at present, and to identify the key changes in the city’s green areas, including changes in the ratio of green urban spaces to the tota

Background: Polymer surfaces usually present problems in bonding and finishing due to their low hydrophilicity. The aim of this study is to investigate the effect of plasma treatment with the use of two types of gases (oxygen and argon) on surface roughness, and chemical surface properties of acrylic resin denture base polymer material. Materials and Methods: Three heat cured acrylic resin specimens of (2*8*30 mm) dimensions were prepared for each test carried out in this study. Two tests were conducted, surface roughness test and chemical surface analysis test. Results: Application of plasma treatment increased surface roughness for both oxygen and argon plasma treated acrylic resin specimen groups compared with control untreated group,

The dielectric constant of most polymers is very low; the addition of TiO2 particles into the polymers provides an attractive and promising way to reach a high dielectric constant. Polymer-based materials with a high dielectric constant show great potential for energy storage applications. Four samples were prepared, one of them was polyurethane (PU) and the other were PU with different weight percent (wt %) of TiO2 (0.1, 0.2, 0.3) powder AFM test was used to distinguish the nanoparticles. The result shows that the most shape of these nanoparticles are spherical and the roughness average is 0.798 nm. The dielectric properties were measured for all samples before and after the exposure to the UV radiation. The result illustrates that the

Cobalt substituted nickel copper ferrite samples with general formula Ni0.95-xCoxCu0.05Fe2O4, where (x= 0.00, 0.01, 0.02, 0.03, 0.04 and 0.05) were prepared by solid-state reactions method at 1373 K for 4h. The samples prepared were examined by X-ray diffraction (XRD(, atomic force microscope (AFM), Fourier transform infra-red spectroscopy (FTIR) and Vickers hardness. X-ray diffraction patterns confirm the formation of a single phase of cubic spinel structure in all the prepared samples . XRD analysis showed that the increase in the cobalt concentration causes an increase in the lattice constant, bulk density (ρm) and the x-ray density (ρx), whereas porosity (p) and crystallite size (D) decrease. The Topography of the surface observed

Chitosan (CH) / Poly (1-vinylpyrrolidone-co-vinyl acetate) (PVP-co-VAc) blend (1:1) and nanocomposites reinforced with CaCO3 nanoparticles were prepared by solution casting method. FTIR analysis, tensile strength, Elongation, Young modulus, Thermal conductivity, water absorption and Antibacterial properties were studied for blend and nanocomposites. The tensile results show that the tensile strength and Young’s modulus of the nanocomposites were enhanced compared with polymer blend [CH/(PVP-co-VAc)] film. The mechanical properties of the polymer blend were improved by the addition of CaCO3 with significant increases in Young’s modulus (from 1787 MPa to ~7238 MPa) and tensile strength (from 47.87 MPa to 79.75 MPa). Strong interfacial