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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
Wed Dec 27 2017
Journal Name
Al-khwarizmi Engineering Journal
Removal of Oil From Wastewater Using Walnut-Shell
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The ability of pulverized walnut-shell to remove oil from aqueous solutions has been studied. It involves two-phase process which consists of using walnut-shell as a filtering bed for the accumulation and adsorption of oil onto its surface. Up to 96% oil removal from synthetic wastewater samples was achieved while tests results showed that 75% of oil can be removed from the actual wastewater discharged from Al- Duara refinery in the south of Baghdad.

 

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Publication Date
Thu Sep 30 2021
Journal Name
Iraqi Journal Of Science
Green Synthesis of Copper Nanoparticles Using Tea Leaves Extract to Remove Ciprofloxacin (CIP) from Aqueous Media
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     In the present investigation, the synthesis of copper nanoparticles from green tea was attempted and investigated for its capacity to adsorb drugs (Ciprofloxacin). The copper nanoparticles (Cu-NPs) were characterized by different techniques of analysis such as scanning electron microscopy (SEM) images, atomic force microscope (AFM),  blumenauer-emmer-teller (BET), fourier transform infrared (FTIR) spectroscopy, and zeta potentials techniques. Cu-NPs lie in the mesoporous material category with a diameter in the range of 2-50 nm. The aqueous solution was investigated for the removal of ciprofloxacin (CIP) with green tea-synthesized Cu-NPs. The results showed that ciprofloxacin efficiency depe

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Adsorption Study of Rhodamine –B Dye on Plant (Citrus Leaves)
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The current research includes the adsorption of Rhodmine-B Dye on the surface of Citrus Leaves using the technique of UV. Vis spectrophotometer to determine data of quantitative adsorption at various contact time, ionic strength, PH and temperature conditions. As a function of temperatures 25,35,45,55 0C, the dsorption phenomenon was examined, and the results showed that Rhodamine-B adsorption Citrus leaves rose with increasing temperatures on the surface (endothermic process). Using various NaCl solution concentrations, the effect of ionic strength on adsorption has also been studied. Increasing the importance of ionic strength has been shown to improve the amount of adsorption of Rhodamine-B on citrus leaves at constant temp

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Engineering
Desulfurization of AL-Ahdab Crude Oil using Oxidative Processes
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Two different oxidative desulfurization strategies based on oxidation/adsorption or oxidation/extraction were evaluated for the desulfurization of AL-Ahdab (AHD) sour crude oil (3.9wt% sulfur content). In the oxidation process, a homogenous oxidizing agent comprising of hydrogen peroxide and formic acid was used. Activated carbons were used as sorbent/catalyst in the oxidation/adsorption process while acetonitrile was used as an extraction solvent in the oxidation/extraction process. For the oxidation/adsorption scheme, the experimental results indicated that the oxidation desulfurization efficiency was enhanced on using activated carbon as catalyst/sorbent. The effects of the operating conditions (contact time, temperat

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Engineering
Kinetics of Fixed Bed Sorption Processes
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Adsorption and ion exchange are examples of fixed-bed sorption processes that show transient behavior. This means that differential equations are needed to design them. As a result, numerical methods are commonly utilized to solve these equations. The solution frequently used in analytical methods is called the Thomas solution. Thomas gave a complete solution that adds a nonlinear equilibrium relationship that depends on second-order reaction kinetics. A computational approach was devised to solve the Thomas model. The Thomas model's validity was established by conducting three distinct sets of experiments. The first entails the adsorption of acetic acid from the air through the utilization of activated carbon. Following

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Publication Date
Tue Feb 28 2017
Journal Name
Journal Of Engineering
Removal of Lead (II) from Aqueous Solution Using Chitosan Impregnated Granular Activated Carbon
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The use of biopolymer material Chitosan impregnated granular activated carbon CHGAC as adsorbent in the removal of lead ions  pb.2+   from aqueous solution was studied using batch adsorption mode. The prepared CHGAC was characterized by Scanning Electronic Microscopy (SEM) and atomic-absorption  pectrophotometer. The adsorption of lead ions onto Chitosan-impregnated granular activated carbon was examined as a function of adsorbent weight, pH and
contact time in Batch system. Langmuir and Freundlich models were employed to analyze the resulting experimental data demonstrated that better fitted by Langmuir isotherm model than Freundlich model, with good correlation coefficient. The maximum adsorption capacity calculated f

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Publication Date
Mon Mar 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorptive Desulfurization of Iraqi Heavy Naphtha Using Different Metals over Nano Y Zeolite on Carbon Nanotube
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The present research was conducted to reduce the sulfur content of Iraqi heavy naphtha by adsorption using different metals oxides over Y-Zeolite. The Y-Zeolite was synthesized by a sol-gel technique. The average size of zeolite was 92.39 nm, surface area 558 m2/g, and pore volume 0.231 cm3/g. The metals of nickel, zinc, and copper were dispersed by an impregnation method to prepare Ni/HY, Zn/HY, Cu/HY, and Ni + Zn /HY catalysts for desulfurization. The adsorptive desulfurization was carried out in a batch mode at different operating conditions such as mixing time (10,15,30,60, and 600 min) and catalyst dosage (0.2,0.4,0.6,0.8,1, and 1.2 g). The most of the sulfur compounds were removed at 10 min for all catalyst ty

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Publication Date
Sun Jun 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Chromium Ions on Activated Carbon Produced from Cow Bones
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Due to the broad range uses of chromium for industrial purposes, besides its carcinogenic effect, an efficient, cost effective removal method should be obtained. In this study, cow bones as a cheap raw material were utilized to produce active carbon (CBAC) by physiochemical activation, which was characterized using: SEM to investigate surface morphology and BET to estimate the specific surface area. The best surface area of CBAC was 595.9 m2/gm which was prepared at 600 C activation temperature and impregnation ratio of 1:1.5. CBAC was used in aqueous chromium ions adsorption. The investigated factors and their ranges are: initial concentration (10-50 mg/L), adsorption time (30-300 min), temperature (20-50

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Publication Date
Wed May 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adsorption of Thymol From Aqueous Solution Using Granulated Surfactant Initiated Modified Bentonite via Packed Column Method
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    The adsorption study of thymol, was carried out at (25±0.1) °C, using granulated surfactant modified Iraqi Na – montmorillonite clay (initiated modified bentonite); in a down-flow packed column, the modified mineral was characterized by FT-IR spectroscopy.  A linear calibration graph for thymol was obtained, which obey Beer's law in the concentration range of 5-50 mg/L at 274 nm against reagent blank. Single-factor-at-a-time approach; showed that the equilibrium time required for complete adsorption was 45 minute with flow rate (4.0drop/ mint). The adsorption of thymol increased with rising pH of the adsorbate solution, increase of solute uptake when  the initial adsor

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Experimental Investigation on Adsorption of Methyl orange Using eggshells as adsorbent Surface
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The role of residues in the adsorption process for removing contaminants from their aqueous solution was highlighted in this study. The adsorption capacity of eggshells were used to remove the methyl orange dye from its aqueous solution. The highest dye adsorption was found to range between (62.30% to 62.33%). The results of using adsorption isotherms (Freundlich, Langmuir, and Temkin) have been revealed that the Freundlich model was followed and that the Langmuir model did not match, as well as the partial applicability of Temkin's model at temperatures (298,308,318) K. The process of adsorption is a physical one. Three kinetic models of the adsorption process were also used, with the results demonstrating the applicability of the pseud

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