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bsj-4881
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Study the Biological Activity of New Morpholine Derivative
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A new series of morpholine derivative were prepared by reacting the morpholine with ethyl chloro acetate in the presence triethylamine as an catalyst and benzene as a solvent gave the ethyl morpholin-4-ylacetate reaction with hydrazine hydrate and ethanol as a solvent gave the 2-(morpholin-4-yl)acetohydrazide gave series of Schiff base were prepared by reacting 2-(morpholin-4- yl)acetohydrazide with different aromatic aldehydes and ketons . The new series of (3-9 )were synthesis by reaction of Schiff base (10-14) with chloroacetyl chloride, triethyl amine as an catalyst and 1,4dioxane as a solvent .The chemical structures of the synthesis compound were identified by spectral methods their [ IR ,1H-NMR and 13C-NMR ].The synthesised compoun

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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Design and Construction of Electrical Magnate to Study its Efficiency and the Optimum Parameters to Produce Alkaline Magnetic Water and Treating the Sea Water to be Suitable for Irrigation
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Abstract

Electrical magnate  was designed and constructed,  the optimum Magnetic flux  and the effect of time on the physical properties of the alkaline (magnetic water) produced from the bottled drinking water [the total dissolved solids (TDS) or the electrical conductivity, and pH] were studied, to simulate ZamZam water in Mekka Saudi Arabia. Also, the efficiency of magnetic field from this designed electrical magnate in decreasing the TDS of sea water (of 1500 ppm NaCl Content), to convert it to water suitable for irrigation (TDS<1000 ppm) was investigated in this work.The results show that the magnetic flux from our designed electrical magnate in the range of (0.013- 0.08) Tesla and 30 minut

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Publication Date
Sun Jan 01 1995
Journal Name
كلية العلوم / جامعة بغداد
تحضير ودراسة طيفية وحرارية لمعقدات بعض العناصر الإنتقالية مع ليكانـــــد 4- (2- بريديل آزو)- ريزورسينول
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لقد حضر في هذا البحث عدد من المعقدات الجديدة لبعض ايونات العناصر الانتقالية وهي كل من Fe(II) , Fe(III) , Co(II) , Ni(II) , Cu(II) و Zn(II) مع الكاشف العضوي -4 ( -2 بريديل آزو ) ريزورسينول المعروف ب (PAR) . حيث تم التحضير بعد تثبيت الظروف المثلى من دالة حامضية وتركيز مولاري بوساطة أطياف الاشعة فوق البنفسجية – المرئية لمحاليل مزج الايونات الفلزية مع محاليل الكاشف العضوي اعلاه ولمدى واسع من الدالة الحامضية والتركيز المولارية الخاضعة لقانو

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Preparation and Characterization of a Hierarchically Porous Zeolite-Carbon Composite from Economical Materials and Green Method
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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Preparation and Characterization of a Hierarchically Porous Zeolite-Carbon Composite from Economical Materials and Green Method
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A hierarchically porous structured zeolite composite was synthesized from NaX zeolite supported on carbonaceous porous material produced by thermal treatment for plum stones which is an agro-waste. This kind of inorganic-organic composite has an improved performance because bulky molecules can easily access the micropores due to the short diffusion path to the active sites which means a higher diffusion rate. The composite was prepared using a green synthesis method, including an eco-friendly polymer to attach NaX zeolite on the carbon surface by phase inversion. The synthesized composite was characterized using X-ray diffraction spectrometry, Fourier transforms infrared spectroscopy, field emission scanning electron microscopy, energy d

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
In vitro Investigation the Antifungal and 940 nm Diode Laser Effects on Inhibition of Candida Albicans Isolated from Oral Cavity
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Background: Candida albicans is a prevalent commensal that can cause severe health problems in humans. One such condition that frequently returns after treatment is oral candidiasis. Aim: the goal of this research is to evaluate the efficiency of 940 nm as a fungicidal on the growth of Candida albicans in vitro. Material and Methods: In vitro samples (fungal swabs) were taken from the oral cavity of 75 patients suffering from oral thrush. Following the process of isolating and identifying Albicans. The samples are divided into four groups:(Group 1): Suspension of C. albicans was put in a solution of saline as a control group. (Group 2): Suspension of C. albicans that had been treated wit

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Tue Dec 11 2018
Journal Name
Baghdad Science Journal
Effect of irrigation by saline magnetized water on seed germination and seedling growth of wheat Triticum aestivum
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The effect of saline magnetized water irrigation on seed germination and seedling growth of wheat cultivar Iraq were studied. Irrigation water was supplemented with different levels of Sodium chloride 6, 12 or 18 mmhos/ cm in addition control treatment, and passed through a proper magnetic felid with 1000, 1250, 1500 or 2000 gaus in addition control treatment. The results showed significantly stimulated shoot development and led to the increase of germination, seedling emergence, area leaf, length of shoot and root and fresh and dry weight compared to the controls. Results also showed significant interaction between saline water and magnetized water. So, using magnetic treatment of saline water could be a promising technique

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Publication Date
Tue May 01 2012
Journal Name
Iraqi Journal Of Physics
Studying the effect of temperature and treating time on some physical properties of carbon black
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Samples prepared by using carbon black as a filler material and phenolic resin as a binder. The samples were pressed in a (3) cm diameter cylindrical die to (250)MPa and treated thermally within temperature range of (600-1000)oC for two and three hours. Physical properties tests were performed, like density, porosity, and X-ray tests. Moreover vicker microhardness and electric resistivity tests were done. From the results, it can be concluded that density was increased while porosity was decreased gradually with increasing temperature and treating time. In microhardness test, it found that more temperature and treating time cause more hardness. Finally the resistivity was decreased in steps with temperature and treating time. It can be c

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