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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
Thu Jan 01 2026
Journal Name
Journal Of Materials Chemistry C
Hydrothermal synthesis and comprehensive DFT evaluation of Ba2PrMnO6 double perovskite nanocrystals for next-generation spintronic and optoelectronic technologies
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Amid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice con

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Publication Date
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Tissue Welding Using (800±10nm) Diode and (1064nm) Nd: YAG Lasers
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Joining tissue is a growing problem in surgery with the advancement of the technology and more precise and difficult surgeries are done. Tissue welding using laser is a promising technique that might help in more advancement of the surgical practice. Objectives: To study the ability of laser in joining tissues and the optimum parameters for yielding good welding of tissues. Methods: An in-vitro study, done at the Institute of Laser, Baghdad University during the period from October 2008 to February 2009. Diode and Nd-YAG lasers were applied, using different sessions, on sheep small intestine with or without solder to obtain welding of a 2-mm length full thickness incision. Different powers and energies were used to get maximum effect. Re

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Water Flow Visualization And Velocity Measurement Using Hydrogen Bubble Generation Technique In Low Speed Open Channel
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Visualization of water flow around different bluff bodies at different Reynolds number ranging (1505 - 2492) was realized by designing and building a test rig which contains an open channel capable to ensure water velocity range (4-8cm/s) in this channel. Hydrogen bubbles generated from the ionized water using DC power supply are visualized by a light source and photographed by a digital camera. Flow pattern around a circular disk of (3.6cm) diameter and (3mm) thickness, a sphere of (3.8cm) diameter and a cylinder of
(3.2cm) diameter and (10cm) length are studied qualitatively. Parameters of the vortex ring generated in the wake region of the disk and the separation angle of water stream lines from the surface of the sphere are plott

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
PROJECT MANAGEMENT OF BALAD`S MAJOR SEWERAGE SYSTEM BY USING THE GOAL PROGRAMMING METHOD
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Abstract

          The project of balad's major sewerage system is one of the biggest projects who is still in progress in salahulddin province provincial - development plan that was approved in 2013 . This project works in two parts ; the 1st is installing the sewerage networks (both of heavy sewerage & rain sewerage) and the 2nd is installing the     life – off units (for heavy sewerage & rain sewerage , as well) . the directorate of salahuiddin is aiming that at end of construction it will be able to provide services for four residential quarters , one of the main challenges that project's  management  experience is how to achieve thes

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Publication Date
Thu Sep 01 2016
Journal Name
Arabian Journal Of Geosciences
Assessment of interconnection between surface water and groundwater in Sawa Lake area, southern Iraq, using stable isotope technique
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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Structure properties of cobalt dioxide (CoO2) thin films effected by violet and red lasers irradiation using (SCSP) technique
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Publication Date
Thu Mar 08 2018
Journal Name
Iosr Journal Of Applied Chemistry
synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline
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synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline

Publication Date
Sun Mar 01 2026
Journal Name
Case Studies In Thermal Engineering
Dynamic thermal modelling of energy storage unit based on PCM under single or two-phase flow conditions
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Phase change materials are extensively studied for use in low-, mid-, and high-temperature applications due to their melting and solidification temperatures, latent heat, and thermophysical properties. This work aims to explore the energy stored, or released and their duration for the energy storage unit formed of a phase change material surrounding a tube within which a hot or cold, single or Two-Phase fluid flows, serving as a heat source or sink. The 3D axial transient thermal analysis of the energy storage unit is performed using the finite element method via a MATLAB-developed computer program. The effects of single- or Two-Phase fluid flow on temperature distribution, solidification, melting duration, and energy stored within phase ch

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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Energy Storage
Artificial intelligence-driven analysis of dynamic melting in open shell-and-tube latent-heat storage: Effects of PCM inlet pressure, port geometry, and positioning
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This numerical study explores dynamic melting as an enhancement strategy to improve heat transfer in thermal energy storage (TES) systems utilizing phase change materials (PCM) with openings. Optimizing such systems is crucial for advancing renewable energy storage and integration. A 3D model simulates RT35 PCM flowing through a shell-and-tube heat exchanger annulus. The effects of varying PCM inlet slot diameter (2.5–7.5 mm), inlet pressure (1–40 Pa), and inlet/outlet port positioning on melting fraction and temperature distributions are computationally evaluated. Results show that increasing slot diameter from 2.5 mm to 7.5 mm reduces melting time by 13.6 % (from 550 to 475 min). Raising inlet pressure from 10 Pa to 40 Pa cuts melting

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Publication Date
Thu Jan 01 2026
Journal Name
Aims Energy
Numerical study of the impact of piston bowl geometry on emissions and combustion properties in diesel engine fueled with aqueous ammonia and diesel mixture
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