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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
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Improve studies and calculations for the Bose-Einstein condensation D-D fusion reaction rate
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A theoretical study including the effects of the fusion characteristics parameters on the fundamental fusion rate for the BEC state in D-D fusion reaction is deal with varieties physical parameters such as the fuels density, fuel temperature and the astrophysics S-factor are processed to bring an approximately a comparable results to agree with the others previously studies.

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
A modified ARIMA model for forecasting chemical sales in the USA
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Abstract<p>model is derived, and the methodology is given in detail. The model is constructed depending on some measurement criteria, Akaike and Bayesian information criterion. For the new time series model, a new algorithm has been generated. The forecasting process, one and two steps ahead, is discussed in detail. Some exploratory data analysis is given in the beginning. The best model is selected based on some criteria; it is compared with some naïve models. The modified model is applied to a monthly chemical sales dataset (January 1992 to Dec 2019), where the dataset in this work has been downloaded from the United States of America census (www.census.gov). Ultimately, the forecasted sales </p> ... Show More
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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Suitable Investment environment For business sector in Iraq
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        Investment Bases directly and closely to an environment characterized by political, social and economic stability, and through a range of policies and institutions and economic laws that affect investor confidence and convince him directing investments to country without the other, where inter conditions and circumstances affecting the trends of capital and settle in, and political situation of the country and what is characterized of stability or disorder as well as economic conditions that are affected by what is distinguishes the country from geographic and demographic characteristics are reflected on availability of production elements and country's infrastructure.

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Molecular Characterization of Potential Crop Pathogens Associated with Weeds as Endophytes in Uniilorin Plantations, Nigeria
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Crop diseases are usually caused by inoculum of pathogens which might exist on alternate hosts or weeds as endophytes. These endophytes, cum pathogens, usually confer some beneficial attributes to these weeds or alternate hosts from protection against herbivores, disease resistance, stress tolerance to secondary metabolites production. This study was therefore carried out to isolate potential crop pathogens which exist as endophytes on weed species in the University of Ilorin plantations. Green asymptomatic leaves were collected from 10 weed species across the plantations, and processed for their endophytic fungi isolation. Isolates were purified into pure cultures and used for molecular identification using the internal transcribed spac

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Publication Date
Sun Dec 04 2011
Journal Name
Baghdad Science Journal
Rotation Effect in Morse Potential For K2 Molecule
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The rotation effect upon Morse potential had been studied and the values of the effective potential in potential curves had been calculated for electronic states (X2?+g , B ?u ) K2 molecule. The calculation had been computed for rotational quantum number (J = 5). Also, drawing potential curves for these systems had been done using Herzberg and Gaydon equations. It was found that the values of the dissociation energy which resulting from using Herzberg equation greater than that of Gaydon equation. Besides, it was found that the rotation effect for (X and B) electronic states in Morse potential is very small and in this case may negligible.

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Publication Date
Wed Jan 15 2020
Journal Name
Iraqi Journal Of Laser
Optimizing the Secure Key Rate of a Single Sequential Quantum Repeater with Two Different Quantum Memories
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Quantum channels enable the achievement of communication tasks inaccessible to their
classical counterparts. The most famous example is the distribution of secret keys. Unfortunately, the rate
of generation of the secret key by direct transmission is fundamentally limited by the distance. This limit
can be overcome by the implementation of a quantum repeater. In order to boost the performance of the
repeater, a quantum repeater based on cut-off with two different types of quantum memories is suggestd,
which reduces the effect of decoherence during the storage of a quantum state.

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Publication Date
Mon Feb 20 2012
Journal Name
North Africa Technical Conference And Exhibition
Comprehensive Model for Flash Calculations of Heavy Oils Using the Soave - Redlich - Kwong Equation of State
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Abstract<p>One of the main techniques to achieve phase behavior calculations of reservoir fluids is the equation of state. Soave - Redlich - Kwong equation of state can then be used to predict the phase behavior of the petroleum fluids by treating it as a multi-components system of pure and pseudo-components. The use of Soave – Redlich – Kwon equation of state is popular in the calculations of petroleum engineering therefore many researchers used it to perform phase behavior analysis for reservoir fluids (Wang and Orr (2000), Ertekin and Obut (2003), Hasan (2004) and Haghtalab (2011))</p><p>This paper presents a new flash model for reservoir fluids in gas – oil se</p> ... Show More
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Publication Date
Mon Sep 02 2024
Journal Name
Journal Of The American Oil Chemists' Society
Direct application of tungstosilicic acid hydrate for the treatment of high free fatty acid in acidic crude palm oil and for biodiesel production
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Abstract<p>This study explored the use of industrial acidic crude palm oil (ACPO) for biodiesel production, facing a significant obstacle due to its high free fatty acid (FFA) content, which complicates the biodiesel production process. Typically, esterification is employed to convert FFAs into fatty acid methyl ester (FAME). Herein, the effectiveness of tungstosilicic acid hydrate (TSAH) as an unsupported heteropoly acid (HPA) catalyst for FFA esterification in ACPO was investigated. The FFA content was reduced from 8.43% to 0.95% under optimum conditions (4 wt% catalyst dosage, a methanol to oil molar ratio of 10:1, 150 min and a temperature of 60°C). Noteworthy, the TSAH catalyst showed stability over 7</p> ... Show More
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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of 5-Fluorouracil Derivatives as Possible Mutual Prodrugs with Meloxicam and Ibuprofen for Targeting Cancer Tissues
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In the present study, five derivatives have been designed to be synthesized as possible mutual prodrugs for 5-Fluorouracil (5-FU) and non steroidal anti-inflammatory drugs (NSAIDs) to selectively deliver the drugs into the cancer cells. The synthesis of the target compounds were accomplished following multistep reaction procedures, the chemical reaction followed up and the purity of the products were checked by TLC. The structure of the final compounds and their intermediates were confirmed by their melting points, infrared spectroscopy and elemental microanalysis, the hydrolysis of compound III was studied using HPLC technique. According to the results mentioned above, compounds (I−V) can be good candidates as possible mutual prod

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Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Physics: Conference Series
An Evolutionary Algorithm for Task scheduling Problem in the Cloud-Fog environment
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Abstract<p>The rapid and enormous growth of the Internet of Things, as well as its widespread adoption, has resulted in the production of massive quantities of data that must be processed and sent to the cloud, but the delay in processing the data and the time it takes to send it to the cloud has resulted in the emergence of fog, a new generation of cloud in which the fog serves as an extension of cloud services at the edge of the network, reducing latency and traffic. The distribution of computational resources to minimize makespan and running costs is one of the disadvantages of fog computing. This paper provides a new approach for improving the task scheduling problem in a Cloud-Fog environme</p> ... Show More
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