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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
Thu Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Corrosion Inhibition of Low Carbon Steel in Sulfuric Acid Using Polyvinyl Alcohol
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The inhibitive power of Polyvinyl Alcohol (PVA) was investigated toward the corrosion of carbon steel in 0.2N H2SO4 solution in the temperature range of 30-60˚C and PVA concentration range of 150-2000 ppm.

   The corrosion rate was measured using both the weight loss and the electrochemical techniques. The weight loss results showed that PVA could serve as a corrosion inhibitor but its inhibition power was found to be low for the corrosion of carbon steel in the acidic media. Electrochemical analysis of the corrosion process of carbon steel in an electrochemical corrosion cell was investigated using 3-Electrode corrosion cell. Polarization technique was used for carbon steel corrosion in 0.2N H

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Publication Date
Mon Aug 01 2022
Journal Name
Computational And Theoretical Chemistry
Potential application of some metal decorated AlP nano-sheet for detection of boron trichloride
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BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS)

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Publication Date
Sat Mar 26 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Big Data applications in forecasting corporate bankruptcy: Field analysis in the Saudi Business Environment
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This study aimed to investigate the role of Big Data in forecasting corporate bankruptcy and that is through a field analysis in the Saudi business environment, to test that relationship. The study found: that Big Data is a recently used variable in the business context and has multiple accounting effects and benefits. Among the benefits is forecasting and disclosing corporate financial failures and bankruptcies, which is based on three main elements for reporting and disclosing that, these elements are the firms’ internal control system, the external auditing, and financial analysts' forecasts. The study recommends: Since the greatest risk of Big Data is the slow adaptation of accountants and auditors to these technologies, wh

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Laser
Hong-Ou-Mandel Dip Measurements of Two Independent Weak Coherent Pulses for Free Space Quantum Key Distribution Systems
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Preparation of identical independent photons is the core of many quantum applications such as entanglement swapping and entangling process. In this work, Hong-Ou-Mandel experiment was performed to evaluate the degree of indistinguishability between independent photons generated from two independent weak coherent sources working at 640 nm. The visibility was 46%, close to the theoretical limit of 50%. The implemented setup can be adopted in quantum key distribution experiments carried out with free space as the channel link, as all the devices and components used are operative in the visible range of the electromagnetic spectrum.

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Publication Date
Tue Feb 18 2025
Journal Name
Iranian Journal Of Science
Exploring Neimark-Sacker Bifurcation and Chaos Control in a Tri-species Discrete-Time Model
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Exploring Important Factors in Predicting Heart Disease Based on Ensemble- Extra Feature Selection Approach
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Heart disease is a significant and impactful health condition that ranks as the leading cause of death in many countries. In order to aid physicians in diagnosing cardiovascular diseases, clinical datasets are available for reference. However, with the rise of big data and medical datasets, it has become increasingly challenging for medical practitioners to accurately predict heart disease due to the abundance of unrelated and redundant features that hinder computational complexity and accuracy. As such, this study aims to identify the most discriminative features within high-dimensional datasets while minimizing complexity and improving accuracy through an Extra Tree feature selection based technique. The work study assesses the efficac

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Publication Date
Tue Jan 17 2023
Journal Name
Mesopotamian Journal Of Cyber Security
The Purpose of Cybersecurity Governance in the Digital Transformation of Public Services and Protecting the Digital Environment
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The process of digital transformation is considered one of the most influential matters in circulation at the present time, as it seeks to integrate computer-based technologies into the public services provided by companies or institutions. To achieve digital transformation, basics and points must be established, while relying on a set of employee skills and involving customers in developing this process. Today, all governments are seeking electronic transformation by converting all public services into digital, where changes in cybersecurity must be taken into account, which constitutes a large part of the priorities of nations and companies. The vulnerability to cyberspace, the development of technologies and devices, and the use

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Publication Date
Tue Apr 18 2023
Journal Name
Corporate Reputation Review
The Absorptive Capacity of Knowledge as an Approach for Building Strategic Reliability in the Sponge Organizations/Small Organizations in Kirkuk Governorate as a Model
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Publication Date
Tue Jun 01 2021
Journal Name
Political Sciences Journal
The security environment in Northeast Asia between American authority and Chinese influence
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The security environment for Northeast Asia is extremely important, as it includes most of the international actors (United States of America, China, Russian Federation and Japan), which gives the nature of the interactions of these forces a special importance for the region.

Because of the multiplicity of policies and interests of the active forces in the region, the result has been an unstable regional environment where the interests of the major powers often clash repeatedly on many related issues, which is coupled with the growing efforts of many powers to adopt policies that differ from what they did in the past This resulted in different patterns of relations, which were mainly characterized by competition over regional lea

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Publication Date
Tue Jan 30 2024
Journal Name
International Journal Of Engineering Pedagogy (ijep)
E-learning in the Cloud Computing Environment: Features, Architecture, Challenges and Solutions
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The need to constantly and consistently improve the quality and quantity of the educational system is essential. E-learning has emerged from the rapid cycle of change and the expansion of new technologies. Advances in information technology have increased network bandwidth, data access speed, and reduced data storage costs. In recent years, the implementation of cloud computing in educational settings has garnered the interest of major companies, leading to substantial investments in this area. Cloud computing improves engineering education by providing an environment that can be accessed from anywhere and allowing access to educational resources on demand. Cloud computing is a term used to describe the provision of hosting services

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