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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 Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Performance of Nanozeolite NaA on CO2 Gas Uptake
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The adsorption isotherms and kinetic uptakes of CO2 were measured. Adsorption isotherms were measured at two temperatures 309 K and 333 K and over a pressure range of 1 to 7 bar. Experimental data of CO2 adsorption isotherms were modeled using Langmuir, Freundlich and Temkin. Based on coefficient of correlation it was found that Langmuir isotherm model was well suited with the experimental data of CO2 adsorption isotherms.  In addition, Adsorption kinetic of CO2 mixture with N2 containing 10 % by volume CO2 and 90 % by volume N2 were determined in a temperature 36 °C and under the atmospheric pressure .When the flow rate was increased from

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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Production of High Surface Area Activated Carbon from Grass (Imperata)
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In this work the production of activated carbon (AC) from Imperata is done by microwave assisted Potassium hydroxide (KOH) activation and using this activated carbon for the purpose of the uptake of amoxicillin (AMX) by adsorption process from aqueous solution. The effects for irradiation power (450-800W), irradiation time (6-12min) as well as impregnation ratio (0.5-1 g/g) on the AMX uptake and yield AMX uptake at an initial concentration of AMX (150 mg/g). The optimum conditions were 700 W irradiation power, 10 min time of irradiation, as well as 0.8 g/g impregnation ratio with 14.821% yield and 12.456 mg/g AMX uptake. Total volume of hole and the area of the surface (BET) are 0.3027 m³/g, and 552.7638 m²/g respectively. The properti

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Publication Date
Tue Jan 31 2012
Journal Name
Journal Of Engineering
Adsorption Study of Hydrodesulphurization Catalyst
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Physical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K and hydrogen gas using volumetric apparatus at room temperature, respectively. These analyses were used to determine the effect of coke deposition and poisoning metal on surface area, pore size distribution, and metal surface area of fresh and spent hydrodesulphurization catalyst Co-Mo\Al2O3 . Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery. The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores of these samples are cylindrical, an

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Publication Date
Wed Jan 18 2012
Journal Name
Journal Of Engineering
Physical Adsorption, Chemical Adsorption, Surface Area, Pore Size distribution, HDS catalyst
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Physical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K and hydrogen gas using volumetric apparatus at room temperature respectively. These analyses were used for determination the effect of coke deposition and poisoning metal on surface area, pore size distribution and metal surface area of fresh and spent hydrodesulphurization catalyst Co-MoAl2O3 .Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery. The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores of these samples are cylindrical, and the

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Engineering
ADSORPTION STUDY OF HYDRODESULPHURIZATION CATALYST
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Physical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K
and hydrogen gas using volumetric apparatus at room temperature respectively. These analyses were used for
determination the effect of coke deposition and poisoning metal on surface area, pore size distribution and
metal surface area of fresh and spent hydrodesulphurization catalyst Co-Mo\Al2O3 .
Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery.
The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with
fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores
of these sample

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Publication Date
Fri Mar 27 2020
Journal Name
Iraqi Journal Of Science
Influence of ZnO Nanoparticles on Candida albicans of Human Male Pleural Fluid
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The utilization of metal oxide nanoparticles, especially zinc oxide, is of a great importance in the medical field because of its physical and chemical properties as well as its antimicrobial potential effects. In our study, the ZnO nanoparticles were synthesized by the precipitation method where pH=14. ZnO nanoparticles were characterized by ultraviolet–visible spectroscopy, X-ray diffraction (XRD), transmission electron microscopy (TEM) and atomic force microscope (AFM). Antifungal activity of the ZnO was tested against candida albicans. The results showed that C. albicans (15 samples) became resistant to the fungal activity after testing its sensitivity to several types of fungal antibiotics. UV-vis spectroscopy, XRD, TEM and A

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
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    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)33-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of O

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Publication Date
Sun May 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Temperature On The Dispersability Of The Grafted Acrylic Acid Onto Alumina Particles
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 The ability of different alumina-grafted particles was examined for adsorption of phenol and p-chlorophenol under different conditions (i.e. concentrations and temperatures). Dispersion stability of alumina in liquid medium (water) was studied using settling under gravity technique. The result shows the settling initial rate of the alumina-grafted acrylic acid particles was faster than initial rate of settling when alumina-graft acrylic acid monomer adsorbed phenol and p-chlorophenol and vice versa to the alumina-graft poly(acrylic acid) polymer.

Thermodynamic parameters values (DG, DS, DH) were calculated for adsorption processes of phenol and p-chlorophenol adsorbed onto different surfaces. The

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Publication Date
Wed Apr 26 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adsorption of Mono Substituted Nitro Phenols From Aqueous Solution on the Zemeej Surface at Different Temperatures
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   Adsorption of o-Nitrophenol (o-Nph), m- Nitrophenol (m-Nph) and p- Nitrophenol (pNph) on the sedimentary sand of the Tigress River which is known locally by “Zemeej” from aqueous solution at 288, 298, 308, 318 and 328 k0 . This study indicates that o-Nph and mNph take multi-layered S type according to Giles classification while p-Nph takes a multilayered L type according to the same classification. The isotherms treated by Freundlich model and show a good response to this model because the heterogeneous nature of the surface. The adsorption for all materials was endothermic as shown from ΔH values and explained through the porous nature of the surface, the remaining thermodynamic functions ΔG and ΔS w

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