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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
Fri Oct 04 2024
Journal Name
Analytical And Bioanalytical Chemistry Research
Optimization and Validation of a GC-FID/QuEChERS Method for Quantitative Determination of Spiromesifen Residues in Tomato Fruits, Leaves and Soil Matrices
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Pesticides serve a crucial function in contemporary farming practices, safeguarding agricultural crops against pest infestations and boosting production outputs. However, indiscriminate use has caused environmental and human health damage. This study aimed to develop and validate a gas chromatography-flame ionization detection (GC-FID) methodology for the direct and routine analysis of spiromesifen residues in soil, leaves, and tomato fruits. The proposed method prioritizes simplicity by avoiding derivatization steps, offering advantages over existing approaches that utilize lengthy multi-step extraction or derivatization prior to GC analysis. A key novelty of this work is the development of a QuEChERS extraction coupled directly to GC-FID

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Publication Date
Sun Jan 01 2023
Journal Name
Chemical Engineering And Processing - Process Intensification
Optimization of a combined electrocoagulation-electro-oxidation process for the treatment of Al-Basra Majnoon Oil field wastewater: Adopting a new strategy
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Publication Date
Fri Oct 01 2021
Monitoring and controlling the speed and direction of a DC motor through FPGA and comparison of FPGA for speed and performance optimization
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<span lang="EN-US">We are living in the 21<sup>st</sup> century, an era of acquiring necessity in one click. As we, all know that technology is continuously reviving to stay ahead of advancements taking place in this world of making things easier for mankind. Technology has been putting his part in introducing different projects as we have used the field programmable gate arrays (FPGAs) development board of low cost and programmable logic done by the new evolvable cyclone software is optimized for specific energy based on Altera Cyclone II (EP2C5T144) through which we can control the speed of any electronic device or any Motor Control IP product targeted for the fan and pump. Altera Cyclone FPGAs’ is a board thro

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Publication Date
Sun Jan 01 2023
Journal Name
Chemical Engineering And Processing - Process Intensification
Optimization of a combined electrocoagulation-electro-oxidation process for the treatment of Al-Basra Majnoon Oil field wastewater: Adopting a new strategy
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The performance of a synergistic combination of electrocoagulation (EC) and electro-oxidation (EO) for oilfield wastewater treatment has been studied. The effect of operative variables such as current density, pH, and electrolyte concentration on the reduction of chemical oxygen demand (COD) was studied and optimized based on Response Surface Methodology (RSM). The results showed that the current density had the highest impact on the COD removal with a contribution of 64.07% while pH, NaCl addition and other interactions affects account for only 34.67%. The optimized operating parameters were a current density of 26.77 mA/cm2 and a pH of 7.6 with no addition of NaCl which results in a COD removal efficiency of 93.43% and a specific energy c

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Publication Date
Mon Mar 18 2019
Journal Name
Civil Engineering Journal
Circularization Technique for Strengthening of Plain Concrete Short Square Columns Subjected to a Uniaxial Compression Compressive Pressure
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This paper presents an experimental study for strengthening existing columns against axial compressive loads. The objective of this work is to study the behavior of concrete square columns strengthening with circulation technique. In Iraq, there are significantly more reinforced rectangular and square columns than reinforced circular columns in reinforced concrete buildings. Moreover, early research studies indicated that strengthening of rectangular or square columns using wraps of CFRP (Carbon Fiber Reinforced Polymer) provided rather little enhancement to their load-carrying capacity. In this paper, shape modification technique was performed to modify the shape (cross section) of the columns from square columns into circular colu

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Deposited Cu (In, Ga) Se2 (CIGS) by spin-coating technique as an absorber layer of solar-cells
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Cu (In, Ga) Se2 (CIGS) nano ink were synthesized from molecular precursors of CuCl, In Cl3, GaCl3 and Se metal heated to 240 °C for 1 hour in N2-atmosphere to form CIGS nanocrystal ink, Thin films were deposited onto Au/soda-lime glass (SLG) substrates. This work focused on CIGS nanocrystals, including their synthesis and application as the active light absorber layer in photovoltaic devices (PVs). This approach, using spin-coating deposition of the CIGS light absorber layers (75 mg/ml and 150 nm thickness), without high temperature selenization, has enabled up to 1.398 % power conversion efficiency under AM 1.5 solar illumination. X-ray diffraction (XRD) studies show that the structural formation of CIGS chalcopyrite structure. The mo

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Modified Grid Clustering Technique to Predict Heat Transfer Coefficient in a Duct of Arbitrary Cross Section Area
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A simple straightforward mathematical method has been developed to cluster grid nodes on a boundary segment of an arbitrary geometry that can be fitted by a relevant polynomial. The method of solution is accomplished in two steps. At the first step, the length of the boundary segment is evaluated by using the mean value theorem, then grids are clustered as desired, using relevant linear clustering functions. At the second step, as the coordinates cell nodes have been computed and the incremental distance between each two nodes has been evaluated, the original coordinate of each node is then computed utilizing the same fitted polynomial with the mean value theorem but reversibly.

The method is utilized to predict

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Synthesis of Au –Ag– Cu trimetallic alloy nanoparticles prepared by electrical exploding wire technique in distilled water
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Formation of Au–Ag–Cu ternary alloy nanoparticles (NPs) is of particular interest because this trimetallic system have miscible (Au–Ag and Au–Cu) and immiscible (Ag– Cu) system. So there is a possibility of phase segregation in this ternary system. At this challenge it was present attempts synthetic technique to generate such trimetallic alloy nanoparticles by exploding wire technique. The importance of preparing nanoparticles alloys in distilled water and in this technique makes the possibility of obtaining nanoparticles free of any additional chemical substance and makes it possible to be used in the treatment of cancer or diseases resulting from bacterial or virus with least toxic. In this work, three metals alloys Au-Ag-Cu

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Publication Date
Wed Jun 01 2022
Journal Name
Iranian Journal Of Chemistry And Chemical Engineering
The Thermal Pre-processing Technique of the Bio-waste for Contaminated Water Treatment: Histological and Experimental Study
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The current study suggested a thermal treatment as a necessary proactive step in improving the adsorption capacity of bio-waste for contaminants removal in wastewater. This approach was based on the experimental and histological investigation of biowaste pods shell. This investigation showed that these shells compose of parenchyma cells that store secondary metabolites compounds produced from cells were exhibited in present study. The results also reported that these compounds are extracted directly from the cells as soon as they are exposed to an aqueous solution, hampering their use as an adsorbent material. The increase in the weight of bio-waste adsorbent at unit liquid volume increases the production of secondary metabolites compounds

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Current–voltage and capacitance-voltage characteristics of Se/Si heterojunction prepared by DC planar magnetron sputtering technique
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In this work, the effect of annealing temperature on the electrical properties are studied of p-Se/ n-Si solar cell, which p-Se are deposit by DC planar magnetron sputtering technique on crystal silicon. The chamber was pumped down to 2×10−5 mbar before admitting the gas in. The gas was Ar. The sputtering pressure varied within the range of 4x10-1 - 8x10-2mbar by adjusting the pumping speed through the opening control of throttle valve. The electrical properties are included the C-V and I-V measurements. From C-V measurements, the Vbi are calculated while from I-V measurements, the efficiency of solar cell is calculated.

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