Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.
In the present investigation, bed porosity and solid holdup in viscous three-phase inverse fluidized bed (TPIFB) are determined for aqueous solutions of carboxy methyl cellulose (CMC) system using polyethylene and polypropylene as a particles with low-density and diameter (5 mm) in a (9.2 cm) inner diameter with height (200 cm) of vertical perspex column. The effectiveness of gas velocity Ug , liquid velocity UL, liquid viscosity μL, and particle density ρs on bed porosity BP and solid holdups εg were determined. The bed porosity increases with "increasing gas velocity", "liquid velocity", and "liquid viscosity". Solid holdup decreases with increasing gas, liquid
... Show MoreIn the present study, the effect of new cross-section fin geometries on overall thermal/fluid performance had been investigated. The cross-section included the base original geometry of (triangular, square, circular, and elliptical pin fins) by adding exterior extra fins along the sides of the origin fins. The present extra fins include rectangular extra fin of 2 mm (height) and 4 mm (width) and triangular extra fin of 2 mm (base) 4 mm (height). The use of entropy generation minimization method (EGM) allows the combined effect of thermal resistance and pressure drop to be assessed through the simultaneous interaction with the heat sink. A general dimensionless expression for the entropy generation rate is obtained by con
... Show MoreIn the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
Many of the dynamic processes in different sciences are described by models of differential equations. These models explain the change in the behavior of the studied process over time by linking the behavior of the process under study with its derivatives. These models often contain constant and time-varying parameters that vary according to the nature of the process under study in this We will estimate the constant and time-varying parameters in a sequential method in several stages. In the first stage, the state variables and their derivatives are estimated in the method of penalized splines(p- splines) . In the second stage we use pseudo lest square to estimate constant parameters, For the third stage, the rem
... Show MoreThe main objective of this paper is to designed algorithms and implemented in the construction of the main program designated for the determination the tenser product of representation for the special linear group.
Phthalates are ubiquitous environmental contaminants widely used as plasticizers in poly vinyl chloride products, and growing evidence implicates them in metabolic activity reduction and epigenetic dysregulation. However, their direct effects on non-transformed human cells remain incompletely characterized. The present in vitro study evaluated the reduction in cell viability and DNA methylation–modulating effects of three widely distributed phthalates, di(2-ethylhexyl) phthalate (DEHP), di-n-butyl phthalate (DnBP), and di-isononyl phthalate (DINP), on normal human fibroblast (NHF) cells. Cells were exposed to serial concentrations (31.25–1000 μg/mL) for 72 h, and the viability was assessed by MTT assay, followed by IC50 determinati
... Show MoreBackground: Survey of the occlusion in population groups usually include in their objections the academic assessment of occlusal feature, the planning resources for public health treatment programmers, the comparison of different population and the screening of groups for orthodontic treatment. Likewise a thorough investigation of the occurrence of malocclusions among school–students would be of major importance in the planning of orthodontic treatment in the public dental health services. For this purpose it is necessary to have detailed information on the prevalence of individual malocclusion among boys and girls at different ages distributed regionally, and moreover, an analysis of the need for orthodontic treatment in the different sc
... Show MoreTransport is a problem and one of the most important mathematical methods that help in making the right decision for the transfer of goods from sources of supply to demand centers and the lowest possible costs, In this research, the mathematical model of the three-dimensional transport problem in which the transport of goods is not homogeneous was constructed. The simplex programming method was used to solve the problem of transporting the three food products (rice, oil, paste) from warehouses to the student areas in Baghdad, This model proved its efficiency in reducing the total transport costs of the three products. After the model was solved in (Winqsb) program, the results showed that the total cost of transportation is (269,
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