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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Determine the best model to predict the consumption of electric energy in the southern region
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Abstract:          

                Interest in the topic of prediction has increased in recent years and appeared modern methods such as Artificial Neural Networks models, if these methods are able to learn and adapt self with any model, and does not require assumptions on the nature of the time series. On the other hand, the methods currently used to predict the classic method such as Box-Jenkins may be difficult to diagnose chain and modeling because they assume strict conditions.

  

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Engineering
Using Adaptive Neuro Fuzzy Inference System to Predict Rate of Penetration from Dynamic Elastic Properties
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Rate of penetration plays a vital role in field development process because the drilling operation is expensive and include the cost of equipment and materials used during the penetration of rock and efforts of the crew in order to complete the well without major problems. It’s important to finish the well as soon as possible to reduce the expenditures. So, knowing the rate of penetration in the area that is going to be drilled will help in speculation of the cost and that will lead to optimize drilling outgoings. In this research, an intelligent model was built using artificial intelligence to achieve this goal.  The model was built using adaptive neuro fuzzy inference system to predict the rate of penetration in

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Engineering
Corrosion Study of the Injection Equipments in Water in Al-Ahdeb Wells ‐Iraq
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Water injection equipments such as pipelines, which are used in the second recovery of oil in the Al-Ahdeb wells, suffer from the corrosion in water during maintaining vacuum deoxygenated tower that used to decrease concentration of the dissolved oxygen gas in the water from 6.2-9.1 ppm to o.5 ppm. This study involved calculation the corrosion rates of the internal surfaces of the pipelines either during operation of the vacuum unit or when the tower out of operation.  Finally, find the solution by one of the following suggestions. In the first suggestion removal of the dissolved O2 from water is achieved by increasing the dosage of the oxygen scavenger (sodium sulphite). The second suggestion involves re

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Corrosion Study of the Injection Equipments in Water in Al-Ahdeb Wells ‐Iraq
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Water injection equipments such as pipelines, which are used in the second recovery of oil in the Al-Ahdeb wells, suffer from the corrosion in water during maintaining vacuum deoxygenated tower that used to decrease concentration of the dissolved oxygen gas in the water from 6.2-9.1 ppm to o.5 ppm. This study involved calculation the corrosion rates of the internal surfaces of the
pipelines either during operation of the vacuum unit or when the tower out of operation. Finally, find the solution by one of the following suggestions. In the first suggestion removal of the dissolved O2 from water is achieved by increasing the dosage of the oxygen scavenger (sodium sulphite). The second suggestion involves removing the dissolved O2 from w

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Publication Date
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Influence of Eggshell Particle Sizes on the Adsorption of Organic Dye
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This work aimed to use effective, low-cost, available, and natural adsorbents like eggshells for removal of  hazardous organic dye result from widely number of  industries and study the influence of different eggshell particle size (75, 150) Mm.  The adsorbent was characterized by SEM, EDX, BET and FTIR . The initial pH of dye solutions  varying from 4 to 10 , the initial concentrations of methyl violet (MV) 2B range (20-80) mg/L, dosage range (0.5-10) g, contact time (30-180) min, and particles size of the adsorbent (75, 150) Mm were selected to be studied. Two adsorption isotherms models have been used to fit the experimental data. Langmuir and Freunlich models were found to more represent the experiments with high

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Publication Date
Mon Jul 01 2024
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Study of the Biological Activity of New Compounds Derived from 4-(5-Phenyl-1,3,4-oxadiazole-2-yl)aniline
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Publication Date
Sat Jun 01 2024
Journal Name
Minar International Journal Of Applied Sciences And Technology
PREPARATION, CHARACTERIZATION AND EVALUATE THEIR BIOLOGICAL ACTIVITY OF NEW HETEROCYCLIC COMPOUNDS DERIVED FROM 4-((1-(4-HYDROXYPHENYL) ETHYLIDENE) AMINO) BENZENESULFONAMIDE
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The research included the preparation of cyclic compounds from thiazoles, imidazoles and oxazepines from the reaction of cyclization starting material that acts Schiff bases, which is a raw material in the formation of cyclic compounds from Schiff's(B1) by reaction of 4- aminobenzenesulfonylamide with 4-hydroxyacetophenone which can used to synthesized two lines. The first introducing the preparation of pyrazoles [B4, B5] from ester [B2], which derived to acid hydrazide[B3] with hydrazine hydrate and final pyrazoles obtained by the reaction with diethylmalonate and acetylacetone. The second including prepared the new 1,3-oxazepine1,5-dione derivatives[B6,B7,B8] from adding different anhydrides to the base[B1] as a seven membered ring ; te

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Publication Date
Fri Dec 01 2023
Journal Name
Iranian Journal Of Medical Microbiology
Detection of Biologically Active Compounds in <i>Eriobotrya japonica</i> L. Seeds Extract and Determination of Their Effectiveness Against Dermatophytes
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Publication Date
Wed Jun 29 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
EFFECT OF OZONE ENRICHMENT AND SPRAYING WITH ORGANIC NUTRIENT ON NUTRIENT AND WATER USE EFFICIENCY AND FERTILIZER PRODUCTIVITY OF BROCCOLI PLANT CULTIVATED HYDROPONICALLY WITH MODIFIED NFT TECHNOLOGY.
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This study was carried out at University of Baghdad - College of Agricultural Engineering Sciences - research station B during the fall season of 2019-2020, in order to evaluate the effect of Ozone enrichment and the foliar application of organic nutrient  on nutrient and water use efficiency and fertilizer productivity of broccoli plant using the modified NFT film technology. A factorial experiment (2*5) was carried out within Nested Design with three replicates. The ozone treatment was distributed into the main plots which consisted of oxygen (O2) and ozone (O3). The foliar application of organic nutrients were distributed randomly within each replicate including five treatments, which were the control treatment (T0), Coconut wat

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Publication Date
Thu Apr 25 2024
Journal Name
Egypt. J.of Appl Sci
Effect of foliar spray of some organic or inorganic fertilizer on leaf and tuber content of N,P and K and its relation to potato tuber quality
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