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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
Mon Jun 01 2015
Journal Name
Journal Of Engineering
Entransy dissipation of Shell and Double Concentric Tube Heat Exchanger Calculations and Analysis
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Shell-and-double concentric tube heat exchanger is one of the new designs that enhance the heat transfer process. Entransy dissipation is a recent development that incorporates thermodynamics in the design and optimization of heat exchangers. In this paper the concept of entransy dissipation is related to the shell-and-double concentric tube heat exchanger for the first time, where the experiments were conducted using hot oil with temperature of 80, 100 and 120°C, flow rate of cold water was 0.667, 1, and 1.334 kg/m3 respectively and the temperature of inlet cold water was 20°C. The entransy dissipation rate due to heat transfer and to fluid friction or pressure drop was studied.

 

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Publication Date
Fri Nov 01 2013
Journal Name
Isesco Journal Of Science And Technology
Effect of Solvents on the Dipole Moments and Fluorescence Quantum Yield of Rhodamine Dyes
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Abstract: This study aims to investigate the effects of solvents of various polarities on the electronic absorption and fluorescence spectra of RhB and Rh6G. The singlet‐state excited dipole moments (me) and ground state dipole moments (mg) were estimated from the equations of Bakshiev -Kawski and Chamma‐ Viallet using the variation of Stokes shift along with the solvent’s dielectric constant (e) and refractive indexes (n). The observed singlet‐state excited dipole moments were found to be larger than the ground‐state ones. Moreover, the obtained fluorescence quantum yield values were influenced by the environment of the fluorescing molecule. Consequently, the concentration of the dye solution, excited singlet state absorption and

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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
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Proposed Framework for Official Document Sharing and Verification in E-government Environment Based on Blockchain Technology
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Progression in Computer networks and emerging of new technologies in this field helps to find out new protocols and frameworks that provides new computer network-based services. E-government services, a modernized version of conventional government, are created through the steady evolution of technology in addition to the growing need of societies for numerous services. Government services are deeply related to citizens’ daily lives; therefore, it is important to evolve with technological developments—it is necessary to move from the traditional methods of managing government work to cutting-edge technical approaches that improve the effectiveness of government systems for providing services to citizens. Blockchain technology is amon

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Publication Date
Thu Dec 01 2022
Journal Name
Ieee Transactions On Human-machine Systems
Myoelectric Control With Fixed Convolution-Based Time-Domain Feature Extraction: Exploring the Spatio–Temporal Interaction
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Publication Date
Mon Nov 20 2028
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.: DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.
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The aim of this study was to increasing natural carotenoides production by a locally isolate Rodotorula mucilagenosa M. by determination of the optimal conditions for growth and production of this agents, for encouragest to use it in food application permute artificial pigments which harmfull for consumer health and envieronmental. The optimal condition of carotenoides production from Rhodotorula mucilaginosa M were studied. The results shows the best carbon and nitrogen source were glucose and yeast extract. The carotenoids a mount production was 47430 microgram ̸ litter and 47460 microgram ̸ litter, respectively, and the optimum temperature was 30°C, PH 6, that the carotenoides a mount was 47470 microgram ̸ litter and 47670 microgr

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Publication Date
Sun Dec 01 2024
Journal Name
Materials Letters
Determination of third order susceptibility of carbon quantum dots at different concentrations
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The nonlinear refractive (NLR) index and third order susceptibility (X3) of carbon quantum dots (CQDs) have been studied using two laser wavelengths (473 and 532 nm). The z-scan technique was used to examine the nonlinearity. Results showed that all concentrations have negative NLR indices in the order of 10−10 cm2/W at two laser wavelengths. Moreover, the nonlinearity of CQDs was improved by increasing the concentration of CQDs. The highest value of third order susceptibility was found to be 3.32*10−8 (esu) for CQDs with a concentration of 70 mA at 473 nm wavelength.

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Publication Date
Sat Jun 03 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Analyzing the Potential Antioxidative Effects of Omega-369 in Preventing Acetaminophen-Induced Liver Damage
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Background: As acetaminophen (APAP) toxicity has become more common in many countries, related cases of poisoning, whether deliberate or unintentional, have been identified as a key contributor to acute liver failure. Aime: To discover if omega-369 fatty acids could protect the liver of male mice from the effects of acetamiophen. Methods: Thirty-five albino male mice were allocated to one of five groups at random. Group 1 served as the "negative control" and received a single intraperitoneal injection (10 ml/kg) of normal saline on the eleventh day of the test following ten days of receiving liquid paraffin orally at a dose of 10 ml/kg. The liquid paraffin was given to group 2 "positive control". Group 3 received Omega 369 (50 mg/kg

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Publication Date
Tue May 14 2024
Journal Name
European Journal Of Dentistry
The Potential Role of Reactive Oxygen Species Produced by Low-Density Neutrophils in Periodontitis
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Abstract<p> Objective Neutrophils own an arsenal of dischargeable chemicals that enable them to handle bacterial challenges, manipulating innate immune response and actual participation in acquired immunity. The reactive oxygen species (ROS) are one of the most important chemicals that neutrophils discharge to eradicate pathogens. Despite their beneficial role, the ROS were strongly correlated to periodontal tissue destruction. Lowdensity neutrophils (LDN) have been recognized for producing enhanced quantities of ROS. However, the potential role of ROS produced by LDN in periodontitis is unknown. The aim of the study was to investigate the impact of ROS produced by LDN in periodontal diseases.</p> ... Show More
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Publication Date
Thu Nov 01 2018
Journal Name
International Journal Of Computing And Digital Systems
The Perception of Information Security Threats Surrounding the Cloud Computing Environment
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