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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 Jan 01 2021
Journal Name
Nat. Volatiles & Essent. Oils
Nano Chitosan Adsorption Of Yellow (W6GS) Dye
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The removal of yellow(W6GS) dye has been studied, by using Nano chitosan . Adsorption isotherms were studied under different Temperatures , the effect of salt ions and Equilibrium time were investigated . Adsorption isotherms were found to be comparable to the Langmuir equation .the adsorption results were evidently increased with the high temperature (Endothermic process ). The functions were calculated (ΔH, ΔG, ΔS) were calculated. The Kinetics of the adsorption was studied. The results were treated according to (Lagergren equation). The Kinetic experimental data properly correlated with the pseudo First order kinetic model

Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
The Removal of Zinc from Aqueous Solutions Using Malvaparviflora
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In this study, the adsorption of Zn (NO3)2 is carried out by using surfaces of malvaparviflora. The validity of the adsorption is evaluated by using atomic absorption Spectrophotometry through determination the amount of adsorbed Zn (NO3)2. Various parameters such as PH, adsorbent weight and contact time are studied in terms of their effect on the reaction progress. Furthermore, Lagergren’s equation is used to determine adsorption kinetics. It is observed that high removal of Zn (NO3)2 is obtained at PH=2. High removal of Zn (NO3)2 is at the time equivalent of 60 min and reaches equilibrium,where 0.25gm is the best weight of adsorbant . For kinetics the reaction onto malvaparviflora follows pseudo first order Lagergren’s equation.

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Using Phragmites australis(Iraqi plant) to remove the Lead (II) Ions form Aqueous solution.
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Lead remediation was achieved using simple cost, effective and eco-friendly way from industrial wastewater. Phragmitesaustralis (P.a) (Iraqi plant), was used as anovel biomaterial to remove lead ions from synthesized waste water. Different parameters which affected on adsorption processes were investigated like adsorbent dose, pH, contact time, and adsorbent particle size, to reach the optimized conditions (maximum adsorption). The adsorption of Pb (?) on (P.a) involved fast and slow process as a mechanism steps according to obey two theoretical adsorption isotherms; Langmuir and Freundlich. The thermos dynamic adsorption parameters were evaluated also. The (?H) obtained positive value that meanes adsorption of lead ions was an endothermic

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Publication Date
Sat Jun 30 2007
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Determination of Volumetric Mass Transfer Coefficient in Fixed Bed Adsorption
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This work was conducted to determine the volumetric mass transfer coefficient (Ky.a) infixed bed adsorption using hexane-benzene mixture by adsorption onto a fixed bed of white silica gel. Benzene concentration was measured by gas chromatography. The effect of feed flow rate and initial concentration of benzene in hexane-benzene mixture on the volumetric mass transfer coefficient and on the adsorption capacity of silica gel was investigated.

In general, the volumetric mass transfer coefficient increases with increasing hexane flow rate, and with increasing initial concentration of benzene in the mixture. The ultimate value of (Ky.a) was at 53 ml/min of hexane flow rate with benzene initial concentration of (6.53 wt. %), and it wa

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Publication Date
Sun Dec 30 2018
Journal Name
Journal Of Engineering
Adsorptive Removal of Furfural from Wastewater on Prepared Activated Carbon from Sawdust
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Furfural is a toxic aromatic aldehyde that can cause a severe environmental problem especially the wastewater drown from petroleum refinery units. In the present work, a useless by-product from local furniture manufacturing industry; sawdust was used as raw material for the preparation of activated carbon which is chemically activated with phosphoric acid. The effect of adsorption variables which include initial pH of solution (2-9), agitation speed (50-250) rpm, agitation time (15-120) min, initial concentration of furfural (50-250) ppm, and amount of adsorbent material (0.5-2.5) g for the three adsorbents used (prepared activated carbon, commercial activated carbon and raw sawdust) were investigated in a batch process

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Producing Ceramic Water Purifiers Made Of Iraqi Bentonite Type (Bpl1)
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In this study, ceramic purifier (CP) was produced from a mixture of Iraqi raw materials. This ceramic mixture was prepared using Bentonite as a Clay, Porcelanite as a Silica, and Limestone as a flux. The produced ceramic filter was formed by semi-dry compressing method and was fired at 1200 C?. Physical properties of the produced CP were measured. A hydraulic test rig was constructed to study the hydraulic conductivity of the produced CP. The average hydraulic conductivity of the produced CP was 55 times that of commercial types of ceramic filters. The mineral composition of the produced ceramics was found by X-Ray tests. Tests results showed that all of the produced ceramics filters composed mainly of low Cristobalte and Tridoymite in addi

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Publication Date
Fri Apr 01 2011
Journal Name
Desalination
Cathodic protection system of copper–zinc–saline water in presence of bacteria
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Rate of zinc consumption during the cathodic protection of copper pipeline which carries saline water was measured by weight loss technique in the absence and presence of bacteria. Variables studied were solution flow rate, temperature, time and NaCl concentration. It was found that within the present range of variables; the rate of zinc consumption increases with the increase of all operating conditions. The presence of bacteria increases the zinc consumption. Fourth order multi-term model and one-term model were suggested to represent the consumption data. Nonlinear regression analysis was used to estimate the coefficients of these models, while statistical analysis was used to determine the effect of each coefficient. Both models were re

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Anticorrosion Behavior of Deposited Magnetite on Galvanized Steel in Saline Water Using RF-Magnetron Sputtering
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Thin films of Magnetite have been deposited on Galvanized Steel (G-S) alloy using RF-reactive magnetron sputtering technique and protection efficiency of the corrosion of G-S. A Three-Electrodes Cell was used in saline water (3.5 % NaCl) solution at different temperatures (298, 308, 318 & 328K) using potentiostatic techniques with. Electrochemical Impedance Spectroscopy (EIS) and fitting impedance data via Frequency Response Analysis (FRA) were applied to G-S alloy with Fe3O4 and tested in 3.5 % NaCl solution at 298K.Results taken from Nyquist and Bode plots were analyzed using software provided with the instrument. The results obtained show that the rate of corrosion of G.S alloy increased with increasing the temperatures from 298 t

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Publication Date
Tue Dec 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Cathodic Protection of Copper Pipes Carrying Saline Water in the Presence of Aerobic Bacteria
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Rates of zinc consumption during cathodic protection of a copper pipeline carrying saline water were measured by the loss in weight technique. The study of sacrificial anode cathodic protection of short copper tube using zinc strip extended axially in the pipe revealed that : (i) The increase of zinc consumption with time of exposure (1-3 h's) at different flow rates (turbulent flow) (300-600 l/hr) while the temperature , solution concentration and the pH were fixed at 20ºC, 3.5%wt NaCl, and pH=8 respectively in absence and presence of bacteria.(ii)Increase of zinc consumption with flow rates (300-600 l/hr) at different temperatures (10-40ºC) while solution concentration and time of exposure were fixed at 3.5 %wt NaCl and 3hr's respective

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Evaluations of Potable Water Tanks Epoxy Coatings Performance Using Electrochemical Impedance Spectroscopic Method
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Abstract  

The aim of this paper is to investigate and discuss the mechanisms of corrosion of epoxy coatings used for potable water tanks. Two distinct types of Jotun epoxy coatings: Tankguard 412 contained polyamine cured epoxy and Penguard HB contained polyamide cured epoxy, were tested and studied using the electrochemical impedance spectroscopic (EIS) method. The porosity of epoxy coatings was determined using EIS method. The obtained results showed that the two epoxy coatings have excellent behavior when applied and tested in potable water of Basrah city. Polyamine is more resistance to water corrosion compared to polyamide curing epoxy and has high impedance values. Microscopic inspection after te

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