PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculation using Gaussian program view. Comparison was done for the distribution of electron density with the expense of vibration frequencies and for the relationship of all the physical and electronic properties of fullerene C60 with its construction units.
In this paper, ceramic water filters were produced by using ten mixtures of different ratios of red clay and sawdust under different production conditions. The physical properties of these filters were tested. The production conditions include five press pressures ranged from 10 to 50MPa and a firing schedule having three different final temperatures of 1000, 1070, and 1100˚C. The tests results of the physical properties were used to obtain best compatibility between the hydraulic and the mechanical properties of these filters. Results showed that as the press pressure and the firing temperature are increased, the bulk density and the compressive and bending strengths of the produced filters are increased, while, the porosity and absorp
... Show MorePoly(L-lactic acid) (PLLA)/poly(caprolactone) (PCL) and two types of organoclay (OMMT) including a fatty amide and ocatdecylamine montmorillonite (FA-MMT and ODA-MMT) were employed to produce polymer nanocomposites by melt blending. Materials were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), elemental analysis, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Mechanical properties were also investigated for these nanocomposites. The nanocomposites showed increasing mechanical properties and thermal stability. XRD results indicated that the materials formed nanocomposites. SEM morphology showed that increasing content of OMMT reduc
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In this research, the effect of reinforcing epoxy resin composites with a filler derived from chopped agriculture waste from oil palm (OP). Epoxy/OP composites were formed by dispersing (1, 3, 5, and 10 wt%) OP filler using a high-speed mechanical stirrer utilizing a hand lay-up method. The effect of adding zinc oxide (ZnO) nanoparticles, with an average size of 10-30 nm, with different wt% (1,2,3, and 5wt%) to the epoxy/oil palm composite, on the behavior of an epoxy/oil palm composite was studied with different ratios (1,2,3, and 5wt%) and an average size of 10-30 nm. Fourier Transform Infrared (FTIR) spectrometry and mechanical properties (tensile, impact, hardness, and wear rate) were used to examine the composites. The FTIR
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This investigation was conducted to examine some physical and chemical properties of sand dunes collected from Basrah (1 '2 and 3) 'Nassiriya (4 and 5) and Amara (6) provinces that situated in lower Mesopotamia plain.
The results indicate clearly that the dominant particles in the samples were sand that were ranging from (81) % to (97) %, however the aggregated size of (0.1 - 0.25) mm were predominates in the investigated sand dunes of the region . Also the study shows that the content of the organic matter and potassium ions were very low (0.1- 0.4% '0.02 -0.22 meq I 100 gm soil. Further more the current result shows high a percentage of calcium carbonate (20.3 - 42.5%). In addition, the study has found a
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The study area soils suffer from several problems appear as tkhesvat and cracks in the roads and waterlogging which reduces the susceptibility of soil to withstand pressure, this study was conducted on the soil of the Karkh district based on field study that included (6) samples of soil physical analyses contain different ratios of (mud, sand, silt) as percentages (52%, 45%, 3 #) respectively, and liquidity limit rate (39%) Stroke rate plasticity was (20.6%) The rate coefficient of plasticity total (19.2%)0
Background: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements, like low impact and transverse strength, poor thermal conductivity. The purpose of this study was to evaluate the effect of addition a composite of surface treated Nano Aluminum oxide (Al2O3) filler and plasma treated polypropylene fiber (PP) on some properties of denture base material. Materials and methods: One hundred fifty prepared specimens were divided into 5 groups according to the tests, each group consisted of 30 specimens and these were subdivided into 3 groups (unreinforced heat cured acrylic resin as control group),reinforced acrylic resin with( 0.5%wt Nan
... Show MoreIn order to implement the concept of sustainability in the field of construction, it is necessary to find an alternative to the materials that cause pollution by manufacturing, the most important of which is cement. Because factory wastes provide siliceous and aluminous materials and contain calcium such as fly ash and slag that are used in the production of high-strength geopolymer concrete with specifications similar to ordinary concrete, it was necessary for developing this type of concrete that is helping to reduce CO2 (dioxide carbon) in the atmosphere. Therefore, the aim of this study was to study the influence of incorporating various percentages of slag as a replacement for fly ash and the effect of sl
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In this paper, integrated quantum neural network (QNN), which is a class of feedforward
neural networks (FFNN’s), is performed through emerging quantum computing (QC) with artificial neural network(ANN) classifier. It is used in data classification technique, and here iris flower data is used as a classification signals. For this purpose independent component analysis (ICA) is used as a feature extraction technique after normalization of these signals, the architecture of (QNN’s) has inherently built in fuzzy, hidden units of these networks (QNN’s) to develop quantized representations of sample information provided by the training data set in various graded levels of certainty. Experimental results presented here show that
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Estimation of mechanical and physical rock properties is an essential issue in applications related to reservoir geomechanics. Carbonate rocks have complex depositional environments and digenetic processes which alter the rock mechanical properties to varying degrees even at a small distance. This study has been conducted on seventeen core plug samples that have been taken from different formations of carbonate reservoirs in the Fauqi oil field (Jeribe, Khasib, and Mishrif formations). While the rock mechanical and petrophysical properties have been measured in the laboratory including the unconfined compressive strength, Young's modulus, bulk density, porosity, compressional and shear -waves, well logs have been used to do a compar
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