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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 Aug 31 2022
Journal Name
Iraqi Journal Of Science
Removing Cobalt ions from Industrial Wastewater Using Chitosan
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      In batch experiments, a natural chitosan adsorbent was employed to extract cobalt ions from industrial wastewater under varied parameters of starting concentration, adsorbent weight, pH, and contact duration. The adsorbent was examined using FTIR, XRD, and AFM. For an initial cobalt ion concentration of 5x10-2 mol/l at pH 6, time 35 minutes, temperature 25 °C, and adsorbing dose 0.1 g, the results showed a maximum removal percentage of 99.0 percent. The Freundlich isotherm and the pseudo-second order kinetic model both suit the experimental data well. According to thermodynamic studies, the process was spontaneous and endothermic.

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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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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
The Adsorption of Some Trace Heavy Metals from Aqueous Solution Using Non Living Biomass of Sub Merged Aquatic Plant Ceratophyllum demersum
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Heavy metals contamination in aquatic ecosystems is considered one of the most important threats of aquatic life. Submerge aquatic plants Ceratophyllum demersum in its non living form used for the removal of trace elements. This article studied the ability of the fine powder of C.demersum for the removal of some heavy metals (HM) like copper, cadmium, lead and chrome from aqueous solution with in variable experimental factors. The study occupy two treatments the first included different hydrogen ions pH within a range of 4, 5,6and 8 with a constant HM concentration (1000 ppm).While the second treatment represented by using variable HM concentrations within a range of (250,500,750and 1000 ppm) with a constant pH=7.In both treatments the a

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Adsorption of Hydrogen Sulphide on the Zeolite type A Synthezied from Iraqi Kaoline
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Three types of zeolite A were prepared from Iraqi kaoline which are 3A, 4A and 5A by ion exchange method .They were characterized by XRD and atomic absorption techniques .They were used as adsorbents to examine their applicability for H2S adsorption .The adsorption process was performed in a static form and constant volume system which constructed from stainless steel .The effect of zeolite type and temperature on the adsorption properties of H2S at -5 , 25 and 55 oC was studied .The zeolite type 5A has the highest adsorption value (79.384 µmol/g ) and the three types may be arranged in a sequence toward H2S adsorption as 5 A> 4A>3A .The amount of H2S adsorbed increased as temperature decreased from 55 to -5 for all samples. Langmuir , Fre

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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
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
Thu Dec 30 2021
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Flagyl on Prepared Ash from Rice Husk
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In recent years, it has been evident that searching for alternative methods with low-price and eco-friendly features that produce high-quality adsorbents is in high demand. In the present work, Rice husk from Iraqi rice named (Amber) had been used as the primary source to produce rice husk ash (RHA) for the removal of the antibiotic metronidazole (Flagyl) from water. After optimum drying of rice husk, rice husk ash (RHA) was obtained at 600 °C using an electric oven. RHA has been investigated for properties using X-ray diffraction (XRD), porosity, and surface area (SA). The experimental work adsorption data were optimized to evaluate Langmuir and Freundlich constants. The thermodynamic parameters likely a change in Gipp's energy (ΔG),

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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 Dec 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Biosorption of Methylene Blue from Aqueous Solution Using Mixed Algae
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A mixture of algae biomass (Chrysophyta, Cyanophyta, and Chlorophyte) has been investigated for its possible adsorption removal of cationic dyes (methylene blue, MB). Effect of pH (1-8), biosorbent dosage (0.2-2 g/100ml), agitated speed (100-300), particle size (1304-89μm), temperature (20-40˚C), initial dye concentration (20-300 mg/L), and sorption–desorption were investigated to assess the algal-dye sorption mechanism. Different pre-treatments, alkali, protonation, and CaCl2 have been experienced in order to enhance the adsorption capacity as well as the stability of the algal biomass. Equilibrium isotherm data were analyzed using Langmuir, Freundlich, and Temkin models. The maximum dye-sorption capacity was 26.65 mg/g at pH= 5, 25

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