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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
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
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
A Comparative Efficiency Study of Two Adsorbent Materials to Remove Eosin Y Dye from Aqueous Solutions
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This study was done to find a cheap, available and ecofriendly materials that can remove eosin y dye from aqueous solutions by adsorption in this study, two adsorbent materials were used, the shells of fresh water clam (Cabicula fluminea) and walnut shells. To make a comparison between the two adsorbents, five experiments were conducted. First, the effects of the contact time, here the nut shell removed the dye quickly, while the C. flumina need more contact time to remove the dye. Second, the effects of adsorbent weight were examined. The nut shell was very promising and for all used adsorbent weight, the R% ranged from 94.87 to 99.29. However C. fluminea was less effective in removing the dye with R% ranged from 47.59 to 55.39. The thi

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Publication Date
Fri Sep 30 2016
Journal Name
Al-khwarizmi Engineering Journal
Modeling the removal of Cadmium Ions from Aqueous Solutions onto Olive Pips Using Neural Network Technique
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The uptake of Cd(II) ions from simulated wastewater onto olive pips was modeled using artificial neural network (ANN) which consisted of three layers. Based on 112 batch experiments, the effect of contact time (10-240 min), initial pH (2-6), initial concentration (25-250 mg/l), biosorbent dosage (0.05-2 g/100 ml), agitation speed (0-250 rpm) and temperature (20-60ºC) were studied. The maximum uptake (=92 %) of Cd(II) was achieved at optimum parameters of 60 min, 6, 50 mg/l, 1 g/100 ml, 250 rpm and 25ºC respectively.

Tangent sigmoid and linear transfer functions of ANN for hidden and output layers respectively with 7 neurons were sufficient to present good predictions for cadmium removal efficiency with coefficient of correlatio

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Publication Date
Sat Jun 26 2021
Journal Name
Journal Of Engineering
Adsorption Desulfurization of Iraqi Light Naphtha Using Metals Modified Activated Carbon
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The study aims to evaluate the removal of sulfur content from Iraqi light naphtha produced in Al-Dora refinery by adsorption desulfurization DS technique using modified activated carbon MAC loaded with nickel Ni and copper Cu as single binary metals. The experiments were carried in a batch unit with various operating parameters;  MAC dosage, agitation speed, and a contact time of 300 min at constant initial sulfur concentration 155 ppm and temperature. The results showed higher DS% by AC/Ni-Cu (66.45)% at 500 rpm and 1 g dosage than DS (29.03)% by activated carbon AC, increasing MAC dosage, agitation speed, and contact time led to increasing DS% values.  The adsorption capacity of MAC results was recorded (16, 15, and 20) mg sulfu

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Study of Dynamic Sorption in Adsorption Refrigeration Cycle
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This paper shows the characteristics of temperature and adsorbed (water vapor) mass rate distribution in the adsorber unit which is the key part to any adsorption refrigeration system. The temperature profiles of adsorption/desorption phases (Dynamic Sorption) are measured experimentally under the operating conditions of 90oC hot water temperature, 30oC cooling water temperature, 35oC adsorption temperature and cycle time of 40 min. Based on the temperature profiles, The mass transfer equations for the annulus adsorbent bed are solved to obtain the distribution of adsorption velocity and adsorbate concentration using non-equilibrium
model. The relation between the adsorption velocity with time is investigated during the process of ads

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Publication Date
Sun Oct 27 2019
Journal Name
Journal Of Global Pharma Technology
Adsorption Thermodynamic Study of Congo Red Dye on Electrospun Nanofibers Mat of Polyacrylonitrile
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The present study intends to prepare nanofibers mat of polyacrylonitrile by electrospinning technique and investigates their adsorption capacity to Congo red dye from the aqueous solution, after characterize it by different techniques such as FTIR, SEM, EDA, XRD and BET. The influence factors on adsorption were studied including adsorbent dosage, initial concentration, contact time, pH and ionic strength. The results confirmed that the increasing in pH decreases the adsorption capacity. So, the optimum adsorbent dosage, initial concentration and contact time were 0.006 g, 25 mg/L and 150 min respectively. The isotherm models of Freundlich and Langmuir were applied on the experimental adsorption data to evaluate the maximum capacity and ener

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Elimination of Congo Red Dyes From Aqueous Solution Using Eichhornia Crassipes
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   Water hyacinth (Eichhornia crassipes) is a free-floating plant, growing plentifully in the tropical water bodies. It is being speculated that the large biomass can be used in wastewater treatment, heavy steel and dye remediation, as a substrate for bioethanol and biogas production, electrical energy generation, industrial uses, human food and antioxidants, medicines, feed, agriculture, and sustainable improvement. In this work, the adsorption of Congo Red (CR) from aqueous solution onto EC biomass was investigated through a series of batch experiments. The effects of operating parameters such as pH (3-9), dosage (0.1-0.9 g. /100 ml), agitated velocity (100-300), size particle (88-353μm), temperature (10-50˚C), initial dye

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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
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
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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