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.
Nanomaterials have an excellent potential for improving the rheological and tribological properties of lubricating oil. In this study, oleic acid was used to surface-modify nanoparticles to enhance the dispersion and stability of Nanofluid. The surface modification was conducted for inorganic nanoparticles (NPs) TiO₂ and CuO with oleic acid (OA) surfactant, where oleic acid could render the surface of TiO2-CuO hydrophobic. Fourier transform infrared spectroscopy (FTIR), and Scanning electron microscopy (SEM) were used to characterize the surface modification of NPs. The main objective of this study was to investigate the influence of adding modified TiO₂-CuO NPs with weight ratio 1:1 on thermal-physical propertie
... Show MoreRoller compacted concrete (RCC) is a concrete of no slump, no reinforcement, no finishing, and compacted using vibratory roller. When compared with conventional concrete, it contains less water content
when compared to traditional concrete. The RCC technique achieves significant time and cost savings during the construction of concrete. This study demonstrates the preparation of RCC slab of (38 ×38× 10) cm
samples by using roller compactor which is manufactured in local markets. The Hydrated lime additive is used to study the mechanical and physical properties of that RCC slab samples. This investigation is divided
into two main stages: The First stage consists of hammer compaction method with two gradation of aggregate, dense
Study the effect of additives polymer polyvinyl alcohol (PVA) after solving in water by concentration 10% since represent a standard of PVA solution with added to cement – silica composite of ratio (1:2) with 5%, 10%, 15%, 20%, and 25% respectively to the standard quantity of water which using as a mortar of building. The results are demonstrate increasing on compression resistance with increase of PVA solution until 20%, and decreasing of thermal conductivity which represent a composite are increasing in thermal insulating. The results were recommended decreasing of water absorption with increase of PVA solution ratio as illustrated in this study.
This research includes a study of dezincification by corrosion from brass alloys in three types of media, which are acidic solution, basic and slat solution in different percentages. The study show the higher dezincification occurs in basic solution which decrease the fatigue properties where the fatigue properties are inversely proportional with dezincification.
High temperature superconductors with a nominal composition HgBa2Ca2Cu3O8+δ
for different values of pressure (0.2,0.3, 0.5, 0.6, 0.9, 1.0 & 1.1)GPa were prepared by
a solid state reaction method. It has been found that the samples were semiconductor
P=0.2GPa.while the behavior of the other samples are superconductor in the rang
(80-300) K. Also the transition temperature Tc=143K is the maximum at P is equal to
0.5GPa. X-ray diffraction showed a tetragonal structure with the decreasing of the
lattice constant c with the increasing of the pressure. Also we found an increasing of
the density with the pressure.
To achieve sustainability in the field of civil engineering, there has become a great interest in developing reactive powder concrete RPC through the use of environmentally friendly materials to reduce the release of CO2 gas produced from cement factories as well as contribute to the recycling of industrial wastes that have a great impact on environmental pollution.
In this study, reactive powder concrete was prepared using total binder content of 800 kg/m3, water to binder ratio (0.275), and micro steel fibers 1% by volume of concrete. The experimental program included replacing fly ash with (8, 12, 16) % by cement weight to find the optimal ratio, which achieved the best mechanical proper
... Show MorePVC/Kaolinite composites were prepared by the melt intercalation method. Mechanical properties, thermal properties, flammability and water absorption percentage of prepared samples were tested. Mechanical characteristic such as tensile strength, elongation at break; hardness and impact strength (charpy type) were measured for all samples. It was found that the tensile strength and elongation at break of PVC composites decreased with increasing kaolinite loading. Also, the hardness of the composites increases with increase in filler content .The impact strength of the composites at the beginning increases at lower kaolinite loadings is due to the lack of kaolin adhesion to the matrix. However, at higher kaolin loadings. This severe agglom
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
In this work, MWCNT in the epoxy can be prepared at room temperature and thickness (1mm) at different concentration of CNTs powder. Optical properties of multi-walled carbon nanotubes (CNTs) reinforced epoxy have been measured in the range of (300-800)nm. The electronic transition in pure epoxy and CNT/epoxy indicated direct allowed transition. Also, it is found that the energy gap of epoxy is 4.1eV and this value decreased within range of (4.1-3.5)eV when the concentration of CNT powder increased from (0.001-0.1)% respectively.
The optical constants which include (the refractive index (n), the extinction coefficient (k), real (ε1) and imaginarily (ε2) part of dielectric constant calculated in the of (300-800)nm at different concent