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.
This search study the effect of particle size of graphite on the mechanical and thermal properties of epoxy composites, where graphite adopted with particle sizes (45,53,75) ?m, respectively, and the percentages by weight (0,1,3,5,7,9)% for each size of this three particle sizes.Mechanical properties represented by the bending (three-point bending) and through which the conclusion is bending stress and modulus of elasticity, thermal properties were either through thermal conductivity tests.The results showed that the ratio(1%) is the maximum value of bending stress at the three particle size and the (45 ?m) is the maximum.Thermal conductivity result show is the maximum value at ratio (1%) of particle size(53 ?m)
This article investigates the development of the following material properties of concrete with time: compressive strength, tensile strength, modulus of elasticity, and fracture energy. These properties were determined at seven different hydration ages (18 h, 30 h, 48 h, 72 h, 7 days, 14 days, 28 days) for four pure cement concrete mixes totaling 336 specimens tested throughout the study. Experimental data obtained were used to assess the relationship of the above properties with the concrete compressive strength and how these relationships are affected with age. Further, this study investigates prediction models available in literature and recommendations are made for models that are found suitable for application to early age conc
... Show MoreLinear and nonlinear optical properties of epoxy/ Al2O3 nanocomposites system were studied for epoxy neat and (0.5, 1.5, 3, and 5) % Al2O3 nanocomposites.The band gap of epoxy and its nanocomposites was obtained at these weight ratios. Nonlinear optical properties experiments were performed using Q-switched Nd:YAG laser z-scan system.These experiments were carried out for different parameters: wavelengths (1064 nm and 532 nm), laser intensities (0.530, 0.679, and 0.772) GW/cm2 and weight ratio of Al2O3 nanocomposites. The results showed that the band gaps were decreased with increasing the weight ratio of nanoalumina except at 5wt% and the nonlinear refractive index coefficient is directly proportional to the incident intensities while o
... Show MoreThis contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentall
... Show Morethe structrual and mechanical properties of thin Ni films of different thicknesses deposited on coring glass substrate using lonbeam sputtering(IBS) technique under vacuum torr have been studied the TEM and electron
Vanadium dioxide nanofilms are one of the most essential materials in electronic applications like smart windows. Therefore, studying and understanding the optical properties of such films is crucial to modify the parameters that control these properties. To this end, this work focuses on investigating the opacity as a function of the energy directed at the nanofilms with different thicknesses(1–100) nm. Effective mediator theories(EMTs), which are considered as the application of Bruggeman’s formalism and the Looyenga mixing rule, have been used to estimate the dielectric constant of VO2 nanofilms. The results show different opacity behaviors at different wavelength ranges(ultraviolet, visible, and infrared). The results depict that th
... Show MoreIn this research was study the effect of increasing the number of layers of the semiconductor films as PbS on the average grain sizes and illustrate the relationship between the increase in the average grain size and thickness of the membrane, and membrane was prepared using the easy and simple and does not need the complexity of which is that the chemical bath , and from an X-ray diffraction found that the material and the installation of a random cubic and when increasing the number of layers deposited note the emergence of a number of vertices of a substance and PbS at different levels but the level is more severe (200) as well as the value is calculated optical energy gap and found to be not affected by increase thickness and from th
... Show MoreNatural bitumen (NB) is a highly precious material and has drawn increasing attention due to its unique properties, especially since it is available in large quantities and has been used in limited fields. In this research, the exploitation of NB from sulfur springs as an alternative energy resource in the production of asphalt pavement is evaluated. It can be concluded from the experimental results that the chemical composition and surface morphology of NB samples are different from those of base asphalt. Besides, the rheological properties of virgin NB are not sufficient for paving work. To overcome this obstacle, NB from five different springs is modified with limestone filler (LSF) to enhance its properties. LSF is a natural material an
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