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.
Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and
... Show MoreThe fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase
... Show MoreThe fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase more
... Show MoreThe inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
... Show MoreThe choice of gate dielectric materials is fundamental for organic field effect transistors (OFET), integrated circuits, and several electronic applications. The operation of the OFET depends on two essential parameters: the insulation between the semiconductor layer and the gate electrode and the capacitance of the insulator. In this work, the electrical behavior of a pentacene-based OFET with a top contact / bottom gate was studied. Organic polyvinyl alcohol (PVA) and inorganic hafnium oxide (HfO2) were chosen as gate dielectric materials to lower the operation voltage to achieve the next generation of electronic applications. In this study, the performance of the OFET was studied using monolayer and bilayer gate insulators.
... Show MoreThe choice of gate dielectric materials is fundamental for organic field effect transistors (OFET), integrated circuits, and several electronic applications. The operation of the OFET depends on two essential parameters: the insulation between the semiconductor layer and the gate electrode and the capacitance of the insulator. In this work, the electrical behavior of a pentacene-based OFET with a top contact / bottom gate was studied. Organic polyvinyl alcohol (PVA) and inorganic hafnium oxide (HfO2) were chosen as gate dielectric materials to lower the operation voltage to achieve the next generation of electronic applications. In this study, the performance of the OFET was studied using monolayer and bilayer gate insulators. To mo
... Show MoreFeature selection (FS) constitutes a series of processes used to decide which relevant features/attributes to include and which irrelevant features to exclude for predictive modeling. It is a crucial task that aids machine learning classifiers in reducing error rates, computation time, overfitting, and improving classification accuracy. It has demonstrated its efficacy in myriads of domains, ranging from its use for text classification (TC), text mining, and image recognition. While there are many traditional FS methods, recent research efforts have been devoted to applying metaheuristic algorithms as FS techniques for the TC task. However, there are few literature reviews concerning TC. Therefore, a comprehensive overview was systematicall
... Show MoreIn our article, three iterative methods are performed to solve the nonlinear differential equations that represent the straight and radial fins affected by thermal conductivity. The iterative methods are the Daftardar-Jafari method namely (DJM), Temimi-Ansari method namely (TAM) and Banach contraction method namely (BCM) to get the approximate solutions. For comparison purposes, the numerical solutions were further achieved by using the fourth Runge-Kutta (RK4) method, Euler method and previous analytical methods that available in the literature. Moreover, the convergence of the proposed methods was discussed and proved. In addition, the maximum error remainder values are also evaluated which indicates that the propo
... Show More