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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
Wed Dec 25 2019
Journal Name
Journal Of Engineering
Corrosion Rate Optimization of Mild-Steel under Different Cooling Tower Working Parameters Using Taguchi Design
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This study investigates the implementation of Taguchi design in the estimation of minimum corrosion rate of mild-steel in cooling tower that uses saline solution of different concentration. The experiments were set on the basis of Taguchi’s L16 orthogonal array. The runs were carried out under different condition such as inlet concentration of saline solution, temperature, and flowrate. The Signal-to- Noise ratio and ANOVA analysis were used to define the impact of cooling tower working conditions on the corrosion rate. A regression had been modelled and optimized to identify the optimum level for the working parameters that had been founded to be 13%NaCl, 35ᴼC, and 1 l/min. Also a confirmation run to establish the p

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Animal Behaviour And Biometeorology
Optimization of some environmental and nutritional conditions using microtiter plate for Pseudomonas aeruginosa biofilm formation
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One of the most important virulence factors in Pseudomonas aeruginosa is biofilm formation, as it works as a barrier for entering antibiotics into the bacterial cell. Different environmental and nutritional conditions were used to optimize biofilm formation using microtitre plate assay by P. aeruginosa. The low nutrient level of the medium represented by tryptic soy broth (TSB) was better in biofilm formation than the high nutrient level of the medium with Luria Broth (LB). The optimized condition for biofilm production at room temperature (25 °C) is better than at host temperature (37 °C). Moreover, the staining with 0.1% crystal violet and reading the biofilm with wavelength 360 are considered essential factors in

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Publication Date
Tue Nov 09 2021
Journal Name
Abu Dhabi International Petroleum Exhibition & Conference
Numerical Simulation of Gas Lift Optimization Using Artificial Intelligence for a Middle Eastern Oil Field
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Abstract<p>Artificial lift techniques are a highly effective solution to aid the deterioration of the production especially for mature oil fields, gas lift is one of the oldest and most applied artificial lift methods especially for large oil fields, the gas that is required for injection is quite scarce and expensive resource, optimally allocating the injection rate in each well is a high importance task and not easily applicable. Conventional methods faced some major problems in solving this problem in a network with large number of wells, multi-constrains, multi-objectives, and limited amount of gas. This paper focuses on utilizing the Genetic Algorithm (GA) as a gas lift optimization algorit</p> ... Show More
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Publication Date
Thu Oct 27 2022
Journal Name
Molecules
An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A New Approach for Developing Spectrophotometric Determination of Phenylephrine Drug in Pure, Pharmaceutics and Serum Samples Using Sodium Periodate as Oxidizing Agent via a Green Method of CFIA/Merging Zone Technique
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     The research involved a rapid, automated and highly accurate developed CFIA/MZ technique for estimation of phenylephrine hydrochloride (PHE) in pure, dosage forms and biological sample. This method is based on oxidative coupling reaction of 2,4-dinitrophenylhydrazine (DNPH) with PHE in existence of sodium periodate as oxidizing agent in alkaline medium to form a red colored product at ʎmax )520 nm (. A flow rate of 4.3 mL.min-1 using distilled water as a carrier, the method of FIA proved to be as a sensitive and economic analytical tool for estimation of PHE.

Within the concentration range of 5-300 μg.mL-1, a calibration curve was rectilinear, where the detection limit was 3.252 μg.mL

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Optimized Artificial Neural network models to time series
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        Artificial Neural networks (ANN) are powerful and effective tools in time-series applications. The first aim of this paper is to diagnose better and more efficient ANN models (Back Propagation, Radial Basis Function Neural networks (RBF), and Recurrent neural networks) in solving the linear and nonlinear time-series behavior. The second aim is dealing with finding accurate estimators as the convergence sometimes is stack in the local minima. It is one of the problems that can bias the test of the robustness of the ANN in time series forecasting. To determine the best or the optimal ANN models, forecast Skill (SS) employed to measure the efficiency of the performance of ANN models. The mean square error and

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Green Engineering
Assessment and modelling of water quality along Al-Gharraf River (Iraq)
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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Three-Dimensional Nonlinear Integral Operator with the Modelling of Majorant Function
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In this paper, the process for finding an approximate solution of nonlinear three-dimensional (3D) Volterra type integral operator equation (N3D-VIOE) in R3 is introduced. The modelling of the majorant function (MF) with the modified Newton method (MNM) is employed to convert N3D-VIOE to the linear 3D Volterra type integral operator equation (L3D-VIOE). The method of trapezoidal rule (TR) and collocation points are utilized to determine the approximate solution of L3D-VIOE by dealing with the linear form of the algebraic system. The existence of the approximate solution and its uniqueness are proved, and illustrative examples are provided to show the accuracy and efficiency of the model.

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Modelling of electron trajectories inside SEM chamber concerning mirror effect phenomenon
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A computational investigation is carried out to describe the behaviour of reflected electrons upon a charged insulator sample and producing mirror effect images. A theoretical expression for the scanning electron path equation is derived concerning Rutherford scattering and some electrostatic aspects. The importance of the derived formula come from its correlation among some of the most important parameters that controls the mirror effect phenomena. These parameters, in fact, are the trapped charges, incident angle and the scanning potential which investigated by considering its influences on the incident electrons. A pervious experimental operation requirements are adopted for operating the introduced expression. However, the obtained r

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