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.
المستودع الرقمي العراقي. مركز المعلومات الرقمية التابع لمكتبة العتبة العباسية المقدسة
Abstract
Corrosion-fatigue occurs by the combined actions of cyclic loading and corrosive environment. The effect of shot peening on cumulative corrosion-fatigue life of 1100-H12 Al alloy was investigated. Before fatigue testing, specimens were submerged in 3.5%NaCl solution for 71 days. Constant fatigue tests were performed with and without corrosive environment. Cumulative corrosion-fatigue tests were also carried out in order to determine the fatigue life before and after shot peening. The constant fatigue life was significantly reduced due to corrosive environment and the endurance fatigue limit was reduced by 13% compared with dry fatigue. In case of shot peening the cumul
... Show MoreThis researchpaper includes the incorporation of Alliin at various energy levels and angles
With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b
... Show MoreIN this work, a titanium dental implant was modified by electro-polymerized of 4-allyl-2-methoxyphenol (Eugenol) using direct current lower than 3.5 volt. The modification of titanium dental implant was achieved to improve its corrosion resistant. Fourier transform infrared spectroscopy (FTIR) was employed to confirm the electro-polymerization of Eugenol to Poly Eugenol (PE) on pure titanium. Deposition of PE on titanium was confirmed by X-ray diffraction and was characterized by thermogravimetric analysis (TGA). The surface morphology of polymeric film were examined through scanning electron microscopy (SEM). Coated titanium by (PE) revealed a good corrosion protection efficiency even at temperature ranged (293-323)K in artificial saliva.
... Show MoreThis research focuses on improvement of the corrosion behaviour of commercial pure titanium (Ti) grade II when exposed to Hank’s solution through different surface treatments. The disc shape of titanium samples were constructed to be divided according to their surface treatment. The first experimental group the Ti sample was exposed to computer numerical control (CNC) fiber laser machine. Whereas, the other experimental group the Ti sample was only coated with Polyetherketon keton (PEKK) by using carbon dioxide (CO2) laser technique while the last experimental group the Ti sample was treated with CNC fiber laser followed by PEKK coating by using CO2 laser technique. All were compared with the untreated control group. The electrochemical a
... Show MoreGlobal concerns are rising due to complications associated with the use of chemical agents and antibiotic resistance. Consequently, research focus has shifted towards the quest for effective agents of biological origin. The aim of the present study was to assess the antioxidant and antimicrobial potentials of aqueous and organic extracts derived from various parts of Alcea kurdica. Different parts of A. kurdica were obtained and prepared into leaf, flower and root powders. The powders were extracted with aqueous and organic solvents. The antimicrobial activity of these extracts was assessed against bacterial pathogens using the agar well-diffusion assay. Additionally, the antioxidant effects of the extracts were evaluated using the
... Show MoreAbstract In this study, an investigation is conducted to realise the possibility of organic materials use in radio frequency (RF) electronics for RF-energy harvesting. Iraqi palm tree remnants mixed with nickel oxide nanoparticles hosted in polyethylene, INP substrates, is proposed for this study. Moreover, a metamaterial (MTM) antenna is printed on the created INP substrate of 0.8 mm thickness using silver nanoparticles conductive ink. The fabricated antenna performances are instigated numerically than validated experimentally in terms of S11 spectra and radiation patterns. It is found that the proposed antenna shows an ultra-wide band matching bandwidth to cover the frequencies from 2.4 to 10 GHz with bore-sight gain variation from 2.2 to
... Show MoreHypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce
... Show MoreThis research discusses application Artificial Neural Network (ANN) and Geographical InformationSystem (GIS) models on water quality of Diyala River using Water Quality Index (WQI). Fourteen water parameterswere used for estimating WQI: pH, Temperature, Dissolved Oxygen, Orthophosphate, Nitrate, Calcium, Magnesium,Total Hardness, Sodium, Sulphate, Chloride, Total Dissolved Solids, Electrical Conductivity and Total Alkalinity.These parameters were provided from the Water Resources Ministryfrom seven stations along the river for the period2011 to 2016. The results of WQI analysis revealed that Diyala River is good to poor at the north of Diyala provincewhile it is poor to very polluted at the south of Baghdad City. The selected parameters wer
... Show MoreNew Schiff bases derived from D-galactose were synthesized by condensation of aldehyde (1,2:3,4-Di-O-isopropylidene-6-carboxaldehyde-α-D-galactopyranose) with different aromatic amines such as (4-bromo, 3-hydroxy, 4-iodo, 4-methoxy) aniline in dry benzene using glacial acetic acid as a catalyst. These compounds were converted to oxazepine derivatives by addition reaction with maleic anhydride in dry benzene as a solvent. The structures of the synthesized compounds have been characterized by elemental analysis, FTIR spectra, some of them by using 1HNMR spectra and measurement of its physical properties.