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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 Mar 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Expired Colxacillin, Amoxicillin, and Ceflaxin Drugs as Inhibitors for Low Carbon Steel Corrosion in Sodium Chloride
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The ability to inhibit corrosion of low carbon steel in a salt solution (3.5%NaCl) has been checked with three real expired drugs (Cloxacillin, Amoxicillin, Ceflaxin) with variable concentrations (0, 250, 500, 750) mg/L were examined in the weight loss. The inhibition efficiency of the Cloxacillin 750 mg/L showed the highest value (82.8125 %) and the best inhibitor of the rest of the antibiotics. The different concentrations of Cloxacillin drug (0, 250, 500, 750) mg/L and temperature (25, 35, 45, 55) oC were studied as variables with potentiodynamic polarization, Scanning Electron Microscopy (SEM) for surface morphology and electrochemical impedance spectroscopy (EIS) depending on current values and the resistance of charge to

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Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenolic Compounds from Aqueous Solution by Using Agricultural Waste (Al-Khriet)
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Adsorption techniques are widely used to remove organics pollutants from waste water particularly, when using low cost adsorbent available in Iraq. Al-Khriet powder which was found in legs of Typha Domingensis is used as bio sorbent for removing phenolic compounds from aqueous solution. The influence of adsorbent dosage and contact time on removal percentage and adsorb ate amount of phenol and 4- nitro phenol onto Al-Khriet were studied. The highest adsorption capacity was for 4-nitrophenol 91.5% than for phenol 82% with 50 mg/L concentration, 0.5 gm. dosage of adsorbent and pH 6 under a batch condition. The experimental data were tested using different isotherm models. The results show that Freundlich model resulted in the best fit also

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Antibacterial Activity Of ternary semiconductor compounds AgInSe2 Nanoparticles Synthesized by Simple Chemical Method
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Publication Date
Wed Jan 01 2014
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Extraction of bio-active compounds extracted from Inula helenium roots by leaching process
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Leaching process applied for the extraction of bio active compounds from dried roots of (Elecampane) Inula helenium. Ethanol, hexane and distillated water were used as solvents. Roots were soaked with ethanol (5% w/v) with various concentration of ethanol (30 to 98%) at one day to know effect concentration of the solvent with concentration of bio active compound in Inula helenium. The same procedure was done using hexane as solvent. Also distilled water was used as solvent for extraction 5%(w/v) where plant material was soaked in water at different temperatures (25, 40, 65, 80, and 90) C. In all solvents undertaken, the effect of time duration on active ingredient (Thymol, Isoalatolactone, Alatolactone, 10-isobutyryl-oxy 8-9-epoxy thymol is

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Publication Date
Thu Dec 28 2017
Journal Name
Al-khwarizmi Engineering Journal
Mechanical Properties and Corrosion Behavior of Low Carbon Steel Weldments
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This research involves studying the mechanical properties and corrosion behavior of “low carbon steel” (0.077wt% C) before and after welding using Arc, MIG and TIG welding. The mechanical properties include testing of microhardness, tensile strength, the results indicate that microhardness of TIG, MIG welding is more than arc welding, while tensile strength in arc welding more than TIG and MIG.

The corrosion behavior of low carbon weldments was performed by potentiostat at scan rate 3mV.sec-1 in 3.5% NaCl to show the polarization resistance and calculate the corrosion rate from data of linear polarization by “Tafel extrapolation method”. The results indicate that the TIG welding increase the corrosion current d

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Publication Date
Sat Aug 27 2022
Journal Name
International Journal Of Health Sciences
Heterocyclic compounds-based liquid crystals: Synthesis and mesomorphic properties
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A series of liquid crystals comprising a heterocyclics dihydro pyrrole and 1,2,3-triazole rings [VII]-[X] were synthesized by many steps starting from a reaction of 3,3'-dimethyl-[1,1'-biphenyl]- 4,4'-diamine with chloroacetyl chloride in a mixture of solutions DMF and TEA to synthesise the compounds [I], then the compounds [I] reacted with malononitrile in 1,4-dioxane and TEA solutions to produce compounds [II], then the first step is repeated with compound [II] where it reacted with chloroacetyl chloride in mixture of DMF and TEA to give compound [III], this compound reacted with sodium azide in the presence of sodium chloride and DMF as solvent to produce the compound [IV], which reacted with acrylic acid by a 1.3 dipolar reaction in sol

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Publication Date
Fri Apr 14 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Characterization of Heterocyclic Compounds-Based Liquid Crystals
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This research includes the synthesis, characterization, and investigation of liquid crystalline properties of new rod-shaped liquid crystal compounds 1,4- phenylene bis(2-(5-(four-alkoxybenzylidene)-2,4-dioxothiazolidin-3- yl)acetate), prepared thiazolidine-2,4-dione (I) by the thiourea reaction with chloroacetic acid and water in the presence of the concentrated hydrochloric acid. The n-alkoxy benzaldehyde (II)n synthesized from the reacted 4- hydreoxybenzaldehyde and n-alkyl bromide with potassium hydroxide, and then the compound (I) was reacted with (II)n in the presence of piperidine to produce compounds (III)n. Also, hydroquinone was converted into a corresponding compound (IV) by refluxing with two moles of chloracetyl chloride in pyr

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Conjugated Polymer (MEH-PPV:MWCNTs) Organic Nanocomposite for Photodetector Application
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Fabrication of a photodetector consists of the conjugated polymer "MEH-PPV"- poly (2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenlenevinylene) and MEH-PPV:MWCNT nanocomposite thin film. The volume ratio investigated was 0.75:0.25. MEH-PPV was dissolved in chloroform solvent and doped with MWCNTs. The spin coating method was used to achieve a facile and low cost photodetector. The absorption spectrum decreases by adding the CNTs. The PL spectrum detected recombination curve results by doping the polymer with CNTs, and AFM measurement showed an increase of roughness average from (0.168 to 2.43nm) of "MEH-PPV" and "MEH-PPV:CNTs", respectively. The doping ratio 0.25, which has a higher photoresponsivity, was evaluated at 1.70 A/W and 2.14 A/W of th

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Publication Date
Sun Jul 21 2024
Journal Name
Journal Of Clinical Medicine
Microbiological and Salivary Biomarkers Successfully Predict Site-Specific and Whole-Mouth Outcomes of Nonsurgical Periodontal Treatment
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Background/Objectives: Nonsurgical periodontal treatment (NSPT) is the gold-standard technique for treating periodontitis. However, an individual’s susceptibility or the inadequate removal of subgingival biofilms could lead to unfavorable responses to NSPT. This study aimed to assess the potential of salivary and microbiological biomarkers in predicting the site-specific and whole-mouth outcomes of NSPT. Methods: A total of 68 periodontitis patients exhibiting 1111 periodontal pockets 4 to 6 mm in depth completed the active phase of periodontal treatment. Clinical periodontal parameters, saliva, and subgingival biofilm samples were collected from each patient at baseline and three months after NSPT. A quantitative PCR assay was us

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Publication Date
Wed May 10 2017
Journal Name
College Of Languages-university Of Baghdad
Skills and methods for learning a foreign language( strategies of education and learning foreign language)
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There is no doubt that teachers are the leaders of positive changing in community where they directed the students and build their brains. In our current generation that characterized by accelerated technological development that communication changes, economic and politics, needs from the teacher an active leadership skills that match with the soul of our generation and contribute in confrontation the current challenges and the future challenges in the form that lead to create a conscious generation where they will be a basic brick for the future community where the listeners looking forward the education where they support the continuity communication of develop process, economy, scientifically and in all life fields. In our study we take

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