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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 Sep 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of using Two Binders on the Agglomeration of Zeolite Type 4A
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Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Effect of Carburization Parameters on Hardness of Carburized Steel Using MOORA Approach
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In this research, (MOORA) approach based– Taguchi design was used to convert the multi-performance problem into a single-performance problem for nine experiments which built (Taguchi (L9) orthogonal array) for carburization operation. The main variables that had a great effect on carburizing operation are carburization temperature (oC), carburization time (hrs.) and tempering temperature (oC). This study was also focused on calculating the amount of carbon penetration, the value of hardness and optimal values obtained during the optimization by Taguchi approach and MOORA method for multiple parameters. In this study, the carburization process was done in temperature between (850 to 950 ᵒC) for 2 to 6

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Publication Date
Sat Feb 27 2021
Journal Name
Journal Of Engineering
Improvement of Unconfined Compressive Strength of Soft Clay using Microbial Calcite Precipitates
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The precipitation of calcite induced via microorganisms (MICP) is a technique that has been developed as an innovative sustainable ground improvement method utilizing ureolytic bacteria to soil strengthening and stabilization. Locally isolated Bacillus Sonorensis from Iraqi soil samples were found to have high abilities in producing urease. This study aims to use the MICP technique in improving the undrained shear strength of soft clay soil using two native urease producing bacteria that help in the precipitation of calcite to increase the cementation between soil particles. Three concentrations of each of the locally prepared Bacillus sonorensis are used in this study for cementation reagent (0.25M, 0.5M, and 1M) during

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Modeling of Corrosion Rate Under Two Phase Flow in Horizontal Pipe Using Neural Network
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The present study develops an artificial neural network (ANN) to model an analysis and a simulation of the correlation between the average corrosion rate carbon steel and the effective parameter Reynolds number (Re), water concentration (Wc) % temperature (T o) with constant of PH 7 . The water, produced fom oil in Kirkuk oil field in Iraq from well no. k184-Depth2200ft., has been used as a corrosive media and specimen area (400 mm2) for the materials that were used as low carbon steel pipe. The pipes are supplied by Doura Refinery . The used flow system is all made of Q.V.F glass, and the circulation of the two –phase (liquid – liquid ) is affected using a Q.V.F pump .The input parameters of the model consists of Reynolds number , w

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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Monitoring the Vegetation and Water Content of Al-Hammar Marsh Using Remote Sensing Techniques
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The object of the presented study was to monitor the changes that had happened in the main features (water, vegetation, and soil) of Al-Hammar Marsh region. To fulfill this goal, different satellite images had been used in different times, MSS 1973, TM 1990, ETM+ 2000, 2002, and MODIS 2009, 2010. A new technique of the unsupervised classification called (Color Extracting Technique) was used to classify the satellite images. MATLAP programming used the technique and separated Al-Hammar Marsh from other water features (rivers, irrigated lands, etc.) when calculated the changes in the water content of the study region. ArcGIS 9.3 (arcMAP, arcToolbox) were used to achieve this work and calculate area of each class.

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Engineering
Using of Constructed Wetlands in The Treatment of Wastewater: A Review for Operation and Performance: Review for Using of Constructed Wetlands in The Treatment of Wastewater: Operation and Performance
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Wastewater recycling for non-potable uses has gained significant attention to mitigate the high pressure on freshwater resources. This requires using a sustainable technique to treat natural municipal wastewater as an alternative to conventional methods, especially in arid and semi-arid rural areas. One of the promising techniques applied to satisfy the objective of wastewater reuse is the constructed wetlands (CWs) which have been used extensively in most countries worldwide through the last decades. The present study introduces a significant review of the definition, classification, and components of CWs, identifying the mechanisms controlling the removal process within such units. Vertical, horizontal, and hybrid CWs

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all complexes of the (Cr3+, Co2+, Cu2+). conductivity measurement shows t

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all

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Publication Date
Thu Dec 15 2022
Journal Name
Engineering, Technology & Applied Science Research (etasr)
Numerical Modeling of a Pile Group Subjected to Seismic Loading Using the Hypoplasticity Model
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Various simple and complicated models have been utilized to simulate the stress-strain behavior of the soil. These models are used in Finite Element Modeling (FEM) for geotechnical engineering applications and analysis of dynamic soil-structure interaction problems. These models either can't adequately describe some features, such as the strain-softening of dense sand, or they require several parameters that are difficult to gather by conventional laboratory testing. Furthermore, soils are not completely linearly elastic and perfectly plastic for the whole range of loads. Soil behavior is quite difficult to comprehend and exhibits a variety of behaviors under various circumstances. As a result, a more realistic constitutive model is

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Publication Date
Sat Apr 01 2023
Journal Name
Fluid Phase Equilibria
Prediction of solubility of vitamins in the mixed solvents using equation of state
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