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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
First Transition Metal Complexes Salts of Diazonium Derived from Nitrogen Heterocyclic Compound, Synthesis, Characterization and Biological Activity
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Metal complexes chrome(III), manganese(II), iron(III), cobalt(II), nickel(II), cupper(II) and zinc(II) with diazonium of 3-amino-2-chloropyridine of general formula [2-Cl-C5H3N≡N]n[MXm], where n=2 or 3 for divalent and trivalent metal, m= 4 or 6  were synthesized. The complexes have been characterized by flame atomic absorption, (C.H.N), molar conductance, magnetic susceptibility UV-vis spectra, infrared spectra,1H-NMR spectroscopy and thermo gravimetric analysis (TGA and DTA). The measurements showed that the divalent metal ion complexes (M2+) have (1:2) M:L ratio with tetrahedral geometry around metal ions while the trivalent metal ions (M3+) formed (1:3) m

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
MAGNETO HYDRODYNAMIC NATURAL CONVECTION FLOW ON A VERTICAL CYLINDER WITH A PRESENCE OF HEAT GENERATION AND RADIATION
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The present work investigates the effect of magneto – hydrodynamic (MHD) laminar natural convection flow on a vertical cylinder in presence of heat generation and radiation. The governing equations which used are Continuity, Momentum and Energy equations. These equations are transformed to dimensionless equations using Vorticity-Stream Function method and the resulting nonlinear system
of partial differential equations are then solved numerically using finite difference approximation. A thermal boundary condition of a constant wall temperature is considered. A computer program (Fortran 90) was built to calculate the rate of heat transfer in terms of local Nusselt number, total mean Nusselt number, velocity distribution as well as te

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Publication Date
Mon Aug 16 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Statistic Assessment of Spreading Cases (Total Confirmed, Recovered, Death) From Different AreasContain Novel Coronavirus (2019-n Cov)
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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Materials In Civil Engineering
Moisture Susceptibility and Fatigue Performance of Hydrated Lime–Modified Asphalt Concrete: Experiment and Design Application Case Study
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Hydrated lime has been recognized as an effective additive used to improve asphalt concrete properties in pavement applications. However, further work is still needed to quantify the effect of hydrated lime on asphaltic concrete performance under varied weather, temperature, and environmental conditions and in the application of different pavement courses. A research project was conducted using hydrated lime to modify the asphalt concretes used for the applications of wearing (surface), leveling (binder), and base courses. A previous publication reported the experimental study on the resistance to Marshall stability and the volumetric properties, the resilient modulus, and permanent deformation at three different weather temperatures. This

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Some Subclasses of Univalent and Bi-Univalent Functions Related to K-Fibonacci Numbers and Modified Sigmoid Function
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            This paper is interested in certain  subclasses of univalent and bi-univalent functions concerning  to shell- like curves connected with k-Fibonacci numbers involving modified Sigmoid activation function θ(t)=2/(1+e^(-t) ) ,t ≥0 in unit disk |z|<1 . For estimating of the initial coefficients |c_2 | , |c_3 |, Fekete-Szego ̈ inequality and the  second Hankel determinant have been investigated for the functions in our classes. 

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Publication Date
Wed Aug 30 2023
Journal Name
Iraqi Journal Of Science
Adsorption of Azo Dye Onto TiO2 Nanoparticles Prepared by a Novel Green Method: Isotherm and Thermodynamic Study
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     The current study examined the use of Sansevieria plant leaves extract as an environmentally acceptable, inexpensive, and safe green approach for creating titanium dioxide nanoparticles (NPs). Batch studies have been used to test the particles' capacity to bind to the azo dye congo red (CR), which has been adsorbed from its aqueous solution. The effects of many factors, including the weight of TiO2 NPs, the contact duration to reach equilibrium, the concentration of CR, temperature, and pH, have been investigated. Both the Freundlich and Langmuir models were used to analyze experimental results. According to the high values of the Freundlich model's correlation coefficient R2, it is discovered that th

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Publication Date
Mon Apr 01 2019
Journal Name
The Saudi Dental Journal
Implementation and characterization of coating pure titanium dental implant with sintered β-TCP by using Nd:YAG laser
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Objectives This work presents laser coating of grade 1 pure titanium (Ti) dental implant surface with sintered biological apatite beta-tricalcium phosphate (β-TCP), which has a chemical composition close to bone. Materials and methods Pulsed Nd:YAG laser of single pulse capability up to 70 J/10 ms and pulse peak power of 8 kW was used to implement the task. Laser pulse peak power, pulse duration, repetition rate and scanning speed were modulated to achieve the most homogenous, cohesive and highly adherent coat layer. Scanning electron microscopy (SEM), energy dispersive X-ray microscopy (EDX), optical microscopy and nanoindentation analyses were conducted to characterise and evaluate the microstructure, phases, modulus of elasticity

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Molecular and Immunological Methods to Confirm Toxiginicity (Microcystin Production) of Westiellopsis Prolifica Isolated from Tigris River – Iraq
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Several toxigenic cyanobacteria produce the cyanotoxin (microcystin). Being a health and environmental hazard, screening of water sources for the presence of microcystin is increasingly becoming a recommended environmental procedure in many countries of the world. This study was conducted to assess the ability of freshwater cyanobacterial species Westiellopsis prolifica to produce microcystins in Iraqi freshwaters via using molecular and immunological tools. The toxigenicity of W. prolifica was compared via laboratory experiments with other dominant bloom-forming cyanobacteria isolated from the Tigris River: Microcystis aeruginosa, Chroococcus turigidus, Nostoc carneum, and Lyngbya sp. signifi

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Publication Date
Tue Nov 01 2016
Journal Name
Polimery
Synthesis and monomer reactivity ratios of acrylamide with 3-(trimethoxysilyl)propyl methacrylate and tris(methoxyethoxy)vinylsilane copolymers
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Publication Date
Thu Oct 29 2020
Journal Name
Complexity
Training and Testing Data Division Influence on Hybrid Machine Learning Model Process: Application of River Flow Forecasting
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The hydrological process has a dynamic nature characterised by randomness and complex phenomena. The application of machine learning (ML) models in forecasting river flow has grown rapidly. This is owing to their capacity to simulate the complex phenomena associated with hydrological and environmental processes. Four different ML models were developed for river flow forecasting located in semiarid region, Iraq. The effectiveness of data division influence on the ML models process was investigated. Three data division modeling scenarios were inspected including 70%–30%, 80%–20, and 90%–10%. Several statistical indicators are computed to verify the performance of the models. The results revealed the potential of the hybridized s

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