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.
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
That the electronic payments system plays an important role in the effectiveness of commercial banks by attracting domestic or foreign investors, especially in the banking sector , It must keep abreast of global developments and technology in the field of banking that lead to the effectiveness of the bank by providing modern banking services and good customer service that improves the reputation of the bank, as well as develop its activities and promotes economic development at the country level , The technological progress of the bank will increase the speed of conducting banking operations, accuracy and safer , here should be laws and regulations related to electronic payment systems keep pace with the la
... Show MoreMauddud formation is one of the most prominent formations in Northeastern Iraq due to its significant hydrocarbon reserves, making accurate geomechanical characterization essential for safe drilling operations and informed development planning. This study constructs a calibrated post-drill one dimensional mechanical earth model (1D-MEM) for selected wells, levering Techlog software to integrate rock mechanical data, image logs, multi-arm caliper measurements, conventional well logs, drilling reports, and core analyses. The methodology provides a detailed workflow for estimating geomechanical properties from log and image analysis to model calibration. Validation of the 1-D MEM performed through cross-comparison with direct me
... Show MoreThis research examines the impact of cornering on the aerodynamic forces and stability of a Nissan Versa (Almera) passenger sedan car by introducing novel modifications. These modifications included single inverted wings with end plates as a front spoiler, double‐element inverted wings with end plates as a rear spoiler, and incorporating the ground as a diffuser under the car trunk. The goal is to enhance the performance and stability of conventional passenger cars. To ensure the accuracy of the numerical data, the study utilized multiple methodologies to model the turbulence model, ultimately selecting the most suitable option. This involved comparing numerical data with wind tunnel experimental d
DBN Rashid, Asian Quarterly: An International Journal of Contemporary Issue, 2018
Numerous tests are recently conducted to assess vibration's role in accelerating the heat transfer rate in various heat exchangers. In this work, the enhancement of heat transfer by the effect of transfer vibration and inclination angles on the surface of a double pipe heat exchanger experimentally has been investigated. A data acquisition system is applied to record the data of temperatures, flow rates, and frequencies over the tests. A compound technique was adopted, including the application of a set of inclination angles of (0°, 10°, 20°, and 30°) under the effect of frequency of vibration ranging from sub-resonance to over-resonance frequencies. The results showed that the overall heat transfer coefficient enhan
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