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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Thu Mar 08 2018
Journal Name
Iosr Journal Of Applied Chemistry
synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline
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synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline

Publication Date
Sun Oct 01 2023
Journal Name
Applied Sciences
Multiobjective Optimization of Stereolithography for Dental Bridge Based on a Simple Shape Model Using Taguchi and Response Surface Methods
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Stereolithography (SLA) has become an essential photocuring 3D printing process for producing parts of complex shapes from photosensitive resin exposed to UV light. The selection of the best printing parameters for good accuracy and surface quality can be further complicated by the geometric complexity of the models. This work introduces multiobjective optimization of SLA printing of 3D dental bridges based on simple CAD objects. The effect of the best combination of a low-cost resin 3D printer’s machine parameter settings, namely normal exposure time, bottom exposure time and bottom layers for less dimensional deviation and surface roughness, was studied. A multiobjective optimization method was utilized, combining the Taguchi me

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Publication Date
Sat Jun 01 2024
Journal Name
Case Studies In Chemical And Environmental Engineering
Optimization of photocatalytic process with SnO2 catalyst for COD reduction from petroleum refinery wastewater using a slurry bubble photoreactor
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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Comparison Study of Electromyography Using Wavelet and Neural Network
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In this paper we present a method to analyze five types with fifteen wavelet families for eighteen different EMG signals. A comparison study is also given to show performance of various families after modifying the results with back propagation Neural Network. This is actually will help the researchers with the first step of EMG analysis. Huge sets of results (more than 100 sets) are proposed and then classified to be discussed and reach the final.

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Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Gas lift optimization: A review
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Optimization of gas lift plays a substantial role in production and maximizing the net present value of the investment of oil field projects. However, the application of the optimization techniques in gas lift project is so complex because many decision variables, objective functions and constraints are involved in the gas lift optimization problem. In addition, many computational ways; traditional and modern, have been employed to optimize gas lift processes. This research aims to present the developing of the optimization techniques applied in the gas lift. Accordingly, the research classifies the applied optimization techniques, and it presents the limitations and the range of applications of each one to get an acceptable level of accura

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Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Well placement optimization: A review
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Optimization of well placement plays a considerable role in the production and maximizing the net present value of the investment of oil field developments. However, the application of the optimization techniques in well placement developments is so complicated because many decision variables, objective functions, and constraints are involved in the well placement optimization case. Furthermore, many computational techniques; conventional and non-conventional, have been utilized to optimize well placement operations. This study displays the advancement of the optimization methods applied in the well placement. Subsequently, the study assorted the applied optimization methods, and it demonstrates the restriction and the range of implementati

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Photometry Technique to Map Elements’ Distribution on Comets’ Nuclei Surfaces Using a New Method
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This study is unique in this field. It represents a mix of three branches of technology: photometry, spectroscopy, and image processing. The work treats the image by treating each pixel in the image based on its color, where the color means a specific wavelength on the RGB line; therefore, any image will have many wavelengths from all its pixels. The results of the study are specific and identify the elements on the nucleus’s surface of a comet, not only the details but also their mapping on the nucleus. The work considered 12 elements in two comets (Temple 1 and 67P/Churyumoy-Gerasimenko). The elements have strong emission lines in the visible range, which were recognized by our MATLAB program in the treatment of the image. The percen

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Publication Date
Tue May 16 2023
Journal Name
Journal Of Engineering
Experimental Investigation Utilizing Thermal Image Technique to the Heat Transfer Enhancement Using Oscillated Fins
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Heat transfer around a flat plate fin integrated with piezoelectric actuator used as oscillated fin in laminar flow has been studied experimentally utilizing thermal image camera. This study is performed
for fixed and oscillated single and triple fins. Different substrate-fin models have been tested, using fins of (35mm and 50mm) height, two sets of triple fins of (3mm and 6mm) spacing and three frequencies
applied to piezoelectric actuator (5, 30 and 50HZ). All tests are carried out for (0.5 m/s and 3m/s) in subsonic open type wind tunnel to evaluate temperature distribution, local and average Nusselt number (Nu) along the fin. It is observed, that the heat transfer enhancement with oscillation is significant compared to without o

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Manufacturing Zener diode using ZnO-CuO-ZnO/Si structures deposited laser induced plasma technique
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        In this paper Zener diode was manufactured using ZnO-CuO-ZnO/Si heterojunction structure that used laser induced plasma technique to prepare the nanofilms. Six samples were prepared with a different number of laser pulses, started with 200 to 600 pulses on ZnO tablet with fixed the number of laser pulses on CuO tablet at 300 pulses. The pulse energy of laser deposited was 900mJ using ZnO tablet and 600mJ using CuO tablet. All prepared films shown good behavior as Zener diode when using porous silicon as substrate.

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