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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 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
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
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
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
Tue Sep 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Adsorption Optimization of Congo Red Dye onto Electrospun Nanofibers of Polyacrylonitrile functionalized with Fe3O4 Nanoparticles
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Ferric oxide nanoparticles Fe3O4NPs have been prepared by the coprecipitation method, which were used to functionalize the surface of electrospun nanofibers of polyacrylonitrile to increase their effectiveness in adsorption of Congo red (CR) dye from their aqueous solutions. The effect factors of adsorption were systematically investigated such as adsorbent mass, initial concentration, contact time, temperature, ionic strength and pH. The maximum adsorbed amount of the dye was at 0.003g of adsorbent. The adsorption of dye increased with increasing initial dye concentration and the system reaches to the equilibrium state at 150 min. The adsorbed dye capacity decreases with increasing temperature which indicates to the exothermic nature of ad

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Publication Date
Mon Oct 02 2023
Journal Name
Journal Of Polymer Research
Morphological study of porous aromatic schiff bases as a highly effective carbon dioxide storages
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Carbon dioxide (CO2) capture and storage is a critical issue for mitigating climate change. Porous aromatic Schiff base complexes have emerged as a promising class of materials for CO2 capture due to their high surface area, porosity, and stability. In this study, we investigate the potential of Schiff base complexes as an effective media for CO2 storage. We review the synthesis and characterization of porous aromatic Schiff bases materials complexes and examine their CO2 sorption properties. We find that Schiff base complexes exhibit high CO2 adsorption capacity and selectivity, making them a promising candidate for use in carbon capture applications. Moreover, we investigate the effect of various parameters such as temperature, and pressu

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Publication Date
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Statistical Analysis of the Removal of Acid Fuchsin Dye Using Zeolite 5A
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Investigation of the adsorption of acid fuchsin dye (AFD) on Zeolite 5A is carried out using batch scale experiments according to statistical design. Adsorption isotherms, kinetics and thermodynamics were demonstrated.  Results showed that the maximum removal efficiency was using zeolite at a temperature of 93.68751 mg/g. Experimental data was found to fit the Langmuir isotherm and pseudo second order kinetics with maximum  removal of about 95%.  Thermodynamic analysis showed an endothermic adsorption. Optimization was made for the most affecting operating variables and a model equation for the predicted efficiency was suggested.

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Publication Date
Sat Mar 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation of Cathodic Protection System Using Matlab
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Iraq has a huge network of pipelines, transport crude oil and final hydrocarbon products as well as portable water. These networks are exposed to extensive damage due to the underground corrosion processes unless suitable protection techniques are used. In this paper we collect the information of cathodic protection for pipeline in practical fields (Oil Group in Al Doura), to obtain data base to understand and optimize the design which is made by simulation for the environmental factors and cathodic protection variables also soil resistivity using wenner four terminal methods for survey sites; and soil pH investigations were recorded for these selected fields were within 7-8, and recording the anodes voltage and its related currents for

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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Removal of Chlorpyrifos (Dursban) Pesticide from Aqueous Solutions using Barley Husks
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The removal of chlorpyrifos pesticide from aqueous solutions was achieved by adsorption using low cost agricultural residue as adsorbent surface; barley husks. Several variables that affect the adsorption were studied including contact time, adsorbent weight, pH, ionic strength, particle size and temperature. The absorbance of the solution before and after adsorption was measured by using UV-Visible spectrophotometer. The equilibrium data was suitable with Langmuir model of adsorption and the linear regression coefficient R2 = 0.9785 at 37.5°C was used to knowledge the best fitting isotherm model. The general shape of the adsorption isotherm of chlorpyrifos on barley husks consistent with (H3-type) on the Giles classification. Several

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Publication Date
Thu Dec 01 2022
Journal Name
Chemical Data Collections
Removal of an anionic Eosin dye from aqueous solution using modified activated carbon prepared from date palm fronds
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