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

EP/ metal composites were prepared as adhesives between two steel rods. Epoxy resin (EP) was used as a matrix with metal as fillers (Al, Cu, Fe,).
The preparation method for tensile adhesion tests includes two steel rods with adhesive composites between the rods to measure adhesion strength Sad and adhesion toughness Gad.
Results of tensile adhesion tests show that EP/ metals composite have maximum strength Sad for certain weight percentage of metals 2.95 and 9MPa at 10% for EP/Al and EP/Cu composite and 8.2MPa at 40% for EP/Fe composites

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

A huge potential from researchers was presented for enhancing the nonlinear optical response for materials that interacts by light. In this work, we study the nonlinear optical response for chemically prepared nano- fluid of silver nanoparticles in de-ionized water with TSC (Tri-sodium citrate) protecting agent. By the means of self-defocusing technique and under CW 473 nm blue laser, the reflected diffraction pattern were observed and recorded by CCD camera. The results demonstrate that, the Ag nano-fluid shows a good third order nonlinear response and the magnitude of the nonlinear refractive index was in the order of 10−7 cm2/W. We determine the maximum change of the nonlinear refractive index and the related phase shift for the mat

The present work studies the mechanical properties of SiO2 μPs, and NPs in St/PVA blends. The samples were prepared by casting method as PVA, St/PVA blends at different concentrations (30, 40, 50, and 60 %). DSC and TGA tests were carried out to the samples evolved. The result showed a single glass transition temperature (Tg) for all St /PVA blends that was attributed to the good miscibility of the blends involved. It was found that (Tg) decrease with starch ratio increase. It was seen that (PVA) of (Tg=105 oC); The glass transition temperature which was decrease with starch ratio that was attributed to glass transition relaxation process due to micro-Brownian motion of the main chain back bond. The endothermic peak at 200 oC was attrib

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

As an alternative to Ordinary Portland Cement (OPC), the alkali-activated binders have been developed with better technical characteristics and more extended durability. The Alkali-Activated Iraqi Natural Pozzolans (AANP) could produce geopolymer cementation building materials and make them ecologically acceptable. The primary advantage of geopolymer cement is that it has a lower environmental effect that contributes to it. The engineering characteristics of geopolymer concrete produced using activated Iraqi natural Pozzolan are summarized in this research. The mechanical properties, modulus of elasticity, and ultrasonic pulse velocity of various concrete mixes were determined via experimental study. The impact of essential variables like w