This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
Prediction of accurate values of residual entropy (SR) is necessary step for the
calculation of the entropy. In this paper, different equations of state were tested for the
available 2791 experimental data points of 20 pure superheated vapor compounds (14
pure nonpolar compounds + 6 pure polar compounds). The Average Absolute
Deviation (AAD) for SR of 2791 experimental data points of the all 20 pure
compounds (nonpolar and polar) when using equations of Lee-Kesler, Peng-
Robinson, Virial truncated to second and to third terms, and Soave-Redlich-Kwong
were 4.0591, 4.5849, 4.9686, 5.0350, and 4.3084 J/mol.K respectively. It was found
from these results that the Lee-Kesler equation was the best (more accurate) one
Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .
Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering
This study deals with the aircraft wing analysis (numerical and experimental) which subjected to fatigue loading in order to analyze the aircraft wing numerically by using ANSYS 15.0 software and experimentally by using loading programs which effect on fatigue test specimens at laboratory to estimate life of used metal (aluminum alloy 7075-T651) the wing metal and compare between numerical and experimental work, as well as to formulate an experimental mathematical model which may find safe estimate for metals and most common alloys that are used to build aircraft wing at certain conditions. In experimental work, a (34) specimen of (aluminum alloy 7075-T651) were tested using alternating bending fatigue machine rig. The t
... Show MoreTitanium-dioxide (TiO2) nanoparticles suspended in water, and ethanol based fluids have been prepared using one step method and characterized by scanning electron microscopy (SEM), and UV–visible spectrophotometer. The TiO2 nanoparticles were added to base fluids with different volume concentrations from 0.1% to1.5% by dispersing the synthesized nanoparticles in deionized water and ethanol solutions. The effective thermal conductivity, viscosity and pH of prepared nanofluids at different temperatures from 15 to 30 oC were carried out and investigated. It was observed that the thermal conductivity, pH, and viscosity of nanofluids increases with the increase in TiO2 nanoparticle volume fraction
... Show MoreConvection heat transfer in a horizontal channel provided with metal foam blocks of two numbers of pores per unit of length (10 and 40 PPI) and partially heated at a constant heat flux is experimentally investigated with air as the working fluid. A series of experiments have been carried out under steady state condition. The experimental investigations cover the Reynolds number range from 638 to 2168, heat fluxes varied from 453 to 4462 W/m2, and Darcy number 1.77x10-5, 3.95x10-6. The measured data were collected and analyzed. Results show that the wall temperatures at each heated section are affected by the imposed heat flux variation, Darcy number, and Reynolds number variation. The var
... Show MoreIn order to understand the effect of (length of pile / diameter of pile) ratio on the load carrying capacity and settlement reduction behavior of piled raft resting on loose sand, laboratory model tests were conducted on small-scale models. The parameters studied were the effect of pile length and the number of piles. The load settlement behavior obtained from the tests has been validated by using 3-D finite element in ABAQUS program, was adopted to understand the load carrying response of piled raft and settlement reduction. The results of experimental work show that the increase in (Lp/dp) ratio led to increase in load carrying capacity by piled raft from (19.75 to 29.35%), (14.18 to 28.87%) and (0 to 16.49%) , the maximum load carried
... Show MoreIn order to understand the effect of (length of pile / diameter of pile) ratio on the load carrying capacity and settlement reduction behavior of piled raft resting on loose sand, laboratory model tests were conducted on small-scale models. The parameters studied were the effect of pile length and the number of piles. The load settlement behavior obtained from the tests has been validated by using 3-D finite element in ABAQUS program, was adopted to understand the load carrying response of piled raft and settlement reduction. The results of experimental work show that the increase in (Lp/dp) ratio led to increase in load carrying capacity by piled raft from (19.75 to 29.35%), (14.18 to 28.87%) and (0 to 16.49%) , the maximum load carr
... Show MoreCorrosion experiments were carried out to investigate the effect of several operating parameters on the corrosion rate and corrosion potential of carbon steel in turbulent flow conditions in the absence and presence of sodium benzoate inhibitor using electrochemical polarization technique. These parameters were rotational velocity (0 - 1.57 m/s), temperature (30oC – 50oC), and time. The effect of these parameters on the corrosion rate and inhibition efficiency were investigated and discussed. It was found that the corrosion rate represented by limiting current increases considerably with increasing velocity and temperature and that it decreased with time due to the formation of corrosion product layer. The corrosion potential shifted t
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