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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 May 25 2022
Journal Name
Iraqi Journal Of Science
Removing of Copper ions from Industrial Wastewater Using Graphene oxide/Chitosan Nanocomposite
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     A simple method was used to create a graphene oxide/chitosan (GO/CS) nanocomposite, which was then used in batch experiments to remove copper ions from industrial wastewater under various conditions of initial concentration, adsorbent weight, pH, and contact time. Maximum removal percentage equal to 99.4 % for initial copper ion concentration of 5x10-2 mol/L at pH 6, time 75 min, temperature 25 °C, and adsorbing dose 0.1 g. The pseudo-second order kinetic model and the Freundlich isotherm adequately fit the experimental results. The process was spontaneous and endothermic, according to thermodynamic studies.

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Publication Date
Tue Mar 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Diffusion kinetics of Furfural adsorption onto Activated Carbon
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A range of batch experiments were carried out for the estimation of the key process parameters in adsorption of Furfural from aqueous solution onto activated carbon in fixed-bed adsorber. A batch absorber model has been used to determine the external mass transfer coefficient (kf) which equal to 6.24*10-5 m/s and diffusion coefficient (Dp) which equal to 9.875*10-10 m2/s for the Furfural system. The Langmuir model gave the best fit for the data at constant temperature (30oC). The pore diffusion mathematical model using nonlinear isotherm provides a good description of the adsorption of Furfural onto activated carbon.

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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
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
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
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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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Enhancing Nitrate Ion Removal from Water using Fixed Bed Columns with Composite Chitosan-based Beads
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    Water contamination is a pressing global concern, especially regarding the presence of nitrate ions. This research focuses on addressing this issue by developing an effective adsorbent for removing nitrate ions from aqueous solutions. two adsorbents Chitosan-Zeolite-Zirconium (Cs-Ze-Zr composite beads and Chitosan-Bentonite-Zirconium Cs-Bn-Zr composite beads were prepared. The study involved continuous experimentation using a fixed bed column with varying bed heights (1.5 and 3 cm) and inlet flow rates (1 and 3 ml/min). The results showed that the breakthrough time increased with higher bed heights for both Cs-Ze-Zr and Cs-Bn-Zr composite beads. Conversely, an increase in flow rate led to a decrease in breakthrough time. Notab

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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
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Phenol from Aqueous Solution using Paper Waste
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The exploitation of obsolete recyclable resources including paper waste has the advantages of saving resources and environment protection. This study has been conducted to study utilizing paper waste to adsorb phenol which is one of the harmful organic compound byproducts deposited in the environment. The influence of different agitation methods, pH of the solution (3-11), initial phenol concentration (30-120ppm), adsorbent dose (0.5-2.5 g) and contact time (30-150 min) were studied. The highest phenol removal efficiency obtained was 86% with an adsorption capacity of 5.1 mg /g at optimization conditions (pH of 9, initial phenol concentration of 30 mg/L, an adsorbent dose of 2 g and contact time of 120min and at room temperature).

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