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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
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Symmetric and Positive Definite Broyden Update for Unconstrained Optimization
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Broyden update is one of the one-rank updates which solves the unconstrained optimization problem but this update does not guarantee the positive definite and the symmetric property of Hessian matrix.

In this paper the guarantee of positive definite and symmetric property for the Hessian matrix will be established by updating the vector  which represents the difference between the next gradient and the current gradient of the objective function assumed to be twice continuous and differentiable .Numerical results are reported to compare the proposed method with the Broyden method under standard problems.

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Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics
Strongly (E,F)-convexity with applications to optimization problems
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In this paper, a new class of nonconvex sets and functions called strongly -convex sets and strongly -convex functions are introduced. This class is considered as a natural extension of strongly -convex sets and functions introduced in the literature. Some basic and differentiability properties related to strongly -convex functions are discussed. As an application to optimization problems, some optimality properties of constrained optimization problems are proved. In these optimization problems, either the objective function or the inequality constraints functions are strongly -convex. 

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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
An Improved Adaptive Spiral Dynamic Algorithm for Global Optimization
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This paper proposes a new strategy to enhance the performance and accuracy of the Spiral dynamic algorithm (SDA) for use in solving real-world problems by hybridizing the SDA with the Bacterial Foraging optimization algorithm (BFA). The dynamic step size of SDA makes it a useful exploitation approach. However, it has limited exploration throughout the diversification phase, which results in getting trapped at local optima. The optimal initialization position for the SDA algorithm has been determined with the help of the chemotactic strategy of the BFA optimization algorithm, which has been utilized to improve the exploration approach of the SDA. The proposed Hybrid Adaptive Spiral Dynamic Bacterial Foraging (HASDBF)

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Publication Date
Thu Feb 26 2026
Journal Name
Int. J. Corros. Scale Inhib.
DFT and experimental investigation of a novel 1,2,4-triazole derivative as a corrosion inhibitor for carbon steel A106 G/B in HCl solution
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This work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on

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Publication Date
Wed Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Best Multiplier Approximation of Unbounded Periodic Functions in L_(p,∅_n ) (B),B=[0,2π] Using Discrete Linear Positive Operators
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The purpose of this paper is to find the best multiplier approximation of unbounded functions in    –space by using some discrete linear positive operators. Also we will estimate the degree of the best multiplier approximation in term of modulus of continuity and the averaged modulus.

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Publication Date
Sat Jul 01 2023
Journal Name
Industrial Laboratory. Materials Diagnostics
OPTIMIZATION OF PLASMA-ASSISTED DESORPTION/IONIZATIONMASS SPECTROMETRY FOR ANALYSIS OF IBUPROFEN
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In medical practice, nonsteroidal anti-inflammatory drugs (NSAIDs) are often used to treat osteoarthritis and rheumatoid arthritis. Ibuprofen is a well-known NSAID, analgesic, and antipyretic medication. This chemical is an active ingredient of several oral medications that are offered in tablet, gel pellet, and syrup forms and has higher efficacy, tolerance, and side effect rates than other compounds, including pyrazolone derivatives. We present a unique plasma-assisted desorption/ionization mass spectrometry (PADI-MS) approach for improving pharmaceutically important solids using an ibuprofen tablet as a model solid sample. The goal of the study is to create an innovative mass spectrometric method that could be used for quick and accur

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Publication Date
Wed Apr 02 2025
Journal Name
University Of Thi-qar Journal
Production of Thermostable Bioflocculant from Bacillus subtilis and Optimization of Flocculation Conditions
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Bacteria strain H7, which produces flocculating substances, was isolated from the soil of corn field at the College of Agriculture in Abu-Ghrib/Iraq, and identified as Bacillus subtilis by its biochemical /physiological characteristics. The biochemical analysis of the partially purified bioflocculant revealed that it was a proteoglycan composed of 93.2 % carbohydrate and 6.1 % protein. The effects of bioflocculant dosage, temperature, pH, and different salts on the flocculation activity were evaluated. The maximum flocculation activity was observed at an optimum bioflocculant dosage of 0.2 mL /10 mL (49.6%). The bioflocculant had strong thermal stability within the range of 30-80 °C, and the flocculating activity was over 50 %. The biofloc

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Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Automatic Optimization System of Cutting Condition for Different Types of Machining Processes
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This research aims at calculating the optimum cutting condition for various types of machining methods, assisted by computers, (the computer program in this research is designed to solve linear programs; the program is written in v. basic language). The program obtains the results automatically, this occur through entering the preliminary information about the work piece and the operating condition, the program makes the calculation actually by solving a group of experimental relations, depending on the type of machining method (turning, milling, drilling). The program was transferred to package and group of windows to facilitate the use; it will automatically print the initial input and optimal solution, and thus reduce the effort and t

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimization of Gas Lifting Design in Mishrif Formation of Halfaya Oil Field
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The optimization of artificial gas lift techniques plays a crucial role in the advancement of oil field development. This study focuses on investigating the impact of gas lift design and optimization on production outcomes within the Mishrif formation of the Halfaya oil field. A comprehensive production network nodal analysis model was formulated using a PIPESIM Optimizer-based Genetic Algorithm and meticulously calibrated utilizing field-collected data from a network comprising seven wells. This well group encompasses three directional wells currently employing gas lift and four naturally producing vertical wells. To augment productivity and optimize network performance, a novel gas lift design strategy was proposed. The optimization of

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