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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 Mar 30 2022
Journal Name
Gsc Biological And Pharmaceutical Sciences
Using the silicon (luminal cast plastination technique) for the lower respiratory tract in sheep as an alternative to cement
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The lower respiratory tract of sheep was studied to determine the torsion and branching of the bronchial tree. The respiratory system of ruminants and all living organisms is one of the most important organs in the body that controls the amount of gas exchange between the heart and lungs through the airways, it is clear that in sheep it consists of a narrow bronchial tube that reaches the extent of lung tissue repercussions. He used silicon, water, acid, and at room temperature, and the substance was injected with an injection gun through the trachea and was pushed gently to spread and distribute in all parts of the lungs with moderate manual pressure. The results showed that the mold shape in the lung and the bronchial branches of

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Small Horizontal Wind Turbine Design and Aerodynamic Analysis Using Q-Blade Software
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Wind energy is one of the most common and natural resources that play a huge role in energy sector, and due to the increasing demand to improve the efficiency of wind turbines and the development of the energy field, improvements have been made to design a suitable wind turbine and obtain the most energy efficiency possible from wind. In this paper, a horizontal wind turbine blade operating under low wind speed was designed using the (BEM) theory, where the design of the turbine rotor blade is a difficult task due to the calculations involved in the design process. To understand the behavior of the turbine blade, the QBlade program was used to design and simulate the turbine rotor blade during working conditions. The design variables suc

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Publication Date
Mon Jun 27 2022
Journal Name
Sustainability
Thermal Properties of Hydrated Lime-Modified Asphalt Concrete and Modelling Evaluation for Their Effect on the Constructed Pavements in Service
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Flexible pavements are subjected to three main distress types: fatigue crack, thermal crack, and permanent deformation. Under severe climate conditions, thermal cracking particularly contributes largely to a considerable scale of premature deterioration of pavement infrastructure worldwide. This challenge is especially relevant for Europe, as weather conditions vary significantly throughout the year. Hydrated lime (HL) has been recognized as an effective additive to improve the mechanical properties of asphalt concrete for pavement applications. Previous research has found that a replacement of conventional limestone dust filler using hydrated lime at 2.5% of the total weight of aggregates generated an optimum improvement in the mec

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Publication Date
Mon Apr 13 2026
Journal Name
Micro And Nanostructures
Numerical modelling of Fabry–Pérot cavities for integrated photonics: Investigating material-dependent tunability via a-Si:H and Si3N4 Bragg mirrors
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This work investigates the use of hydrogenated amorphous silicon (a-Si:H) as a high-refractive-index material for quarter-wave distributed Bragg reflectors (DBRs) in photonic applications. In comparison to Si3N4, a-Si:H enables enhanced optical confinement, broader omnidirectional reflectance, and improved figures of merit, including higher Purcell and quality factors, while minimizing mirror complexity. To evaluate the practical impact of these advantages, a theoretical comparison is conducted between Fabry–Pérot cavities based on a-Si:H/SiO2 and Si3N4/SiO2 DBRs, examining resonance shifts as functions of cavity refractive index (1.0–3.0) and temperature (0–250 °C). The numerical results indicate that Si3N4/SiO2 planar Bragg caviti

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Publication Date
Mon Dec 15 2025
Journal Name
Bionatura Journal: Ibero-american Journal Of Biotechnology And Life Sciences
Fourteen Years of Organic Amendments Enhance Soil Organic Carbon in Semiarid Iraqi Soils: FTIR Spectroscopy, PLS Modelling and RothC Simulations
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Long-term organic amendments are a key strategy to build soil organic carbon (SOC) stocks in semiarid agroecosystems, where low biomass inputs and calcareous parent material constrain carbon accumulation. This 14-year field experiment in central Iraq (2000–2014) evaluated how a gradient of organic matter (OM) additions (0, 1, 2.5, 5, 10, and 20%) affects SOC dynamics, nutrient availability, and soil organic matter composition in clay-dominated, semiarid soils. Surface and subsurface samples (0–30, 30–60, and 60–90 cm) were analysed for SOC, nutrients, and mid-infrared Fourier transform infrared (FTIR) spectra, which were then integrated with Partial Least Squares (PLS) regression and RothC simulations. Moderate OM inputs (5

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
An Investigation Study of Thinning Distribution in Single Point Incremental Forming Using FEM Analysis
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Single Point Incremental Forming (SPIF) is a forming technique of sheet material based on layered manufacturing principles. The sheet part is locally deformed through horizontal slices. The moving locus of forming tool (called as toolpath) in these slices constructed to the finished part was performed by the CNC technology. The toolpath was created directly from CAD model of final product. The forming tool is a Ball-end forming tool, which was moved along the toolpath while the edges of sheet material were clamped rigidly on fixture.

This paper presented an investigation study of thinning distribution of a conical shapes carried out by incremental forming and the validation of finite element method to evaluate the limits of the p

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Solving Linear Volterra – Fredholm Integral Equation of the Second Type Using Linear Programming Method
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In this paper, a new technique is offered for solving three types of linear integral equations of the 2nd kind including Volterra-Fredholm integral equations (LVFIE) (as a general case), Volterra integral equations (LVIE) and Fredholm integral equations (LFIE) (as special cases). The new technique depends on approximating the solution to a polynomial of degree  and therefore reducing the problem to a linear programming problem(LPP), which will be solved to find the approximate solution of LVFIE. Moreover, quadrature methods including trapezoidal rule (TR), Simpson 1/3 rule (SR), Boole rule (BR), and Romberg integration formula (RI) are used to approximate the integrals that exist in LVFIE. Also, a comparison between those

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Publication Date
Wed May 15 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Preparation and Optimization of Olanzapine as Transdermal Nanoparticles Delivery System
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Background: The treatment of schizophrenia typically involves the use of olanzapine (OLZ), a typical antipsychotic drug that has poor oral bioavailability due to its low solubility and first-pass effect.  Objective: To prepare and optimize OLZ as nanoparticles for transdermal delivery to avoid problems with oral administration. Methods: The nanoprecipitation technique was applied for the preparation of eight OLZ nanoparticles by using different polymers with various ratios. Nanoparticles were evaluated using different methods, including particle size, polydispersity index (PDI), entrapment efficiency (EE%), zeta potential and an in vitro release study. The morphology was evaluated by a field emission scanning electron microscope (F

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Publication Date
Tue Mar 12 2019
Journal Name
Al-khwarizmi Engineering Journal
Optimization Drilling Parameters of Aluminum Alloy Based on Taguchi Method
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This paper focuses on the optimization of drilling parameters by utilizing “Taguchi method” to obtain the minimum surface roughness. Nine drilling experiments were performed on Al 5050 alloy using high speed steel twist drills. Three drilling parameters (feed rates, cutting speeds, and cutting tools) were used as control factors, and L9 (33) “orthogonal array” was specified for the experimental trials. Signal to Noise (S/N) Ratio and “Analysis of Variance” (ANOVA) were utilized to set the optimum control factors which minimized the surface roughness. The results were tested with the aid of statistical software package MINITAB-17. After the experimental trails, the tool diameter was found as the most important facto

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Publication Date
Sat Apr 25 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Production, Analysis and Optimization of Inulin Produced from Pseudomonas fluorescens
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