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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... Show MoreIn this paper, Pentacene based-organic field effect transistors (OFETs) by using different layers (monolayer, bilayer and trilayer) for three different gate insulators (ZrO2, PVA and CYEPL) were studied its current–voltage (I-V) characteristics by using the gradual-channel approximation model. The device exhibits a typical output curve of a field-effect transistor (FET). Source-drain voltage (Vds) was also investigated to study the effects of gate dielectric on electrical performance for OFET. The effect of capacitance semiconductor in performance OFETs was considered. The values of current and transconductance which calculated using MATLAB simulation. It exhibited a value of current increase with increasing source-drain voltage.
In this paper, Pentacene based-organic field effect transistors (OFETs) by using different layers (monolayer, bilayer and trilayer) for three different gate insulators (ZrO2, PVA and CYEPL) were studied its current–voltage (I-V) characteristics by using the gradual-channel approximation model. The device exhibits a typical output curve of a field-effect transistor (FET). Source-drain voltage (Vds) was also investigated to study the effects of gate dielectric on electrical performance for OFET. The effect of capacitancesemiconductor in performance OFETs was considered. The values of current and transconductance which calculated using MATLAB simulation. It exhibited a value of current increase with increasing source-drain voltage.
This research involves the synthesis of some sulphanyl benzimidazole derivatives (Ia-c), which were prepared from reaction of 2-mercaptobenzimidazole substituted benzyl halide, and structures were identified by spectral methods[FTIR, 1H-NMR and 13C-NMR].These compounds were investigated as corrosion inhibitors for carbon steel in 1M H2SO4 solution using weight loss, potentiostatic polarization methods; obtained results showed that the sulphanyl benzimidazole derivatives retard both cathodic and anodic reactions in acidic media, by virtue of adsorption on the carbon steel surface. This adsorption obeyed Langmuir’s adsorption isotherm. The inhibition efficiency of (Ia-c) ranging between (65-92) %. By using different Ib derivative conc
... Show MoreThe study was conducted over the period of Oct 2018 to Apr 2019 and is aimed for the detection and estimation of four hazardous Volatile Organic Compounds VOC (benzene, toluene, ethylbenzene, and xylene) so-called (BTEX) in samples collected from the produced water in the Al-Ahdab oil field in Iraq also to track their availability in the important natural water sources around the field. These compounds pose a risk to human health as well as environment. To avoid the laborious and tiresome conventional extraction methods, water samples were collected and concentrated using solid-phase extraction technique (SPE) which is a robust and cost-effective method of sample extraction with minimal exposure and handling of solvents and then to be analy
... Show MoreCorrosion- induced damage in reinforced concrete structure such as bridges, parking garages, and buildings, and the related cost for maintaining them in a serviceable condition, is a source of major concern for the owners of these structures.
Fly ash produced from south Baghdad power plant with different concentrations (20, 25 and 30) % by weight from the cement ratio were used as a corrosion inhibitor as a weight ratio from the cement content.
The concrete batch ratio under study was (1:1.5:3) cement, sand and gravel respectively which is used in Iraq. All the raw materials used were locally manufactured.
Concrete slabs (250x250x70) mm dimensions were casted, using Poly-wood molds. Two steel bars were embedded in the central po
In this study, a Hydroxyapatite (HA) coating was prepared on a titanium implant by an electrochemical deposition process. The titanium pre-treatment by anodizing in 1.65 mol/L sulfuric acid with (10V) at room temperature. The deposition was all conducted at a constant voltage of 6.0 V, for 1 h at room temperature. The coatings thus prepared were characterized with Fourier transform infrared spectroscopy (FTIR) and thickness of the coated layer.The electrochemical deposition of HA occurred on the titanium as a cathode. Coated titanium by HA after anodizing revealed a good corrosion protection efficiency even at a temperature ranged (293-323) K in artificial saliva. Activation energy and pre-exponential factor (kinetic parameters) were calcul
... Show MoreThe design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc
... Show MoreNew heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.