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- Amin, M. A., et al.
(författare)
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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
- 2022
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Ingår i: Molecules. - : MDPI AG. - 1420-3049. ; 27:17
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Tidskriftsartikel (refereegranskat)abstract
- Novel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were conducted in 1.0 M NaOH solution using Tafel extrapolation and linear polarization resistance (LPR) methods. The investigated xanthenes acted as mixed-type inhibitors that primarily affect the anodic process. Their inhibition efficiency values were enhanced with inhibitor concentration, and varied according to their chemical structures. At a concentration of 2.0 mM, the best-performing studied xanthene derivative recorded maximum inhibition efficiency values of 98.9% (calculated via the Tafel extrapolation method) and 98.4% (estimated via the LPR method). Scanning electron microscopy (SEM) was used to examine the morphology of the corroded and inhibited aluminum surfaces, revealing strong inhibitory action of each studied compound. High-resolution X-ray photoelectron spectroscopy (XPS) profiles validated the inhibitor compounds’ adsorption on the Al surface. Density functional theory (DFT) and Monte Carlo simulations were applied to investigate the distinction of the anticorrosive behavior among the studied xanthenes toward the Al (111) surface. The non-planarity of xanthenes and the presence of the nitrile group were the key players in the adsorption process. A match between the experimental and theoretical findings was evidenced. © 2022 by the authors.
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- Mersal, G. A. M., et al.
(författare)
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Study of half metallic ferromagnetism and thermoelectric properties of spinel chalcogenides BaCr2X4 (X 1/4 S, Se, Te) for spintronic and energy harvesting
- 2022
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Ingår i: Journal of Materials Research and Technology-Jmr&T. - : Elsevier BV. - 2238-7854. ; 18:May–June 2022, s. 2831-2841
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Tidskriftsartikel (refereegranskat)abstract
- The control of spin degree of freedom in electronics open new horizons to manipulate, transfer, and storage data at fasters speed. For this the structural, electronic, and magnetic characteristics of BaCr2X4 (X 1/4 S, Se, Te) spinels are addressed comprehensively. The more energy release in ferromagnetic states than antiferromagnetic states, and formation energy verified thermal stability in FM states. The Curie temperature, and spin polarization density have been reported for room temperature ferromagnetism. The detail and nature of ferromagnetism have illustrated by band structures, density of states, hybridization, double exchange mechanism, crystal field energy, exchange energies and exchange constants. The transfer of magnetic moment from Cr sites to other nonmagnetic sites (Ba, X)
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- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : Wiley. - 1759-0876. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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- Amin, Mohammed A., et al.
(författare)
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Elemental Variability of PM2.5 Aerosols in Historical and Modern Areas of Jeddah, Saudi Arabia
- 2022
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Ingår i: Atmosphere. - : MDPI AG. - 2073-4433. ; 13:12
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Tidskriftsartikel (refereegranskat)abstract
- Air particulate matter with a diameter of 2.5 µm (PM2.5) were assembled for a whole year from the historical Jeddah district. Additional PM2.5 aerosols were collected during the autumn and winter seasons from another newly constructed district in Jeddah city (Alnaeem). The annual concentration of the total mass of the PM2.5 aerosols from the historical Jeddah site was found to be 43 ± 6 µg/m3. In addition, the average of the total mass concentration at the Alnaeem site was 61 ± 14 µg/m3. These values were greater than the annual mass concentration of the air quality standards of the European Commission (25 µg/m3) and the World Health Organization (10 µg/m3). The elemental analysis of the collected fine atmospheric aerosols was achieved by energy dispersive X-ray fluorescence (EDXRF) with three secondary targets (CaF2, Ge, and Mo). Quantitative elemental analyses of twenty-two (22) elements were achieved starting from the low atomic number element (Na) up to the high atomic number element (Pb). Although the historical Jeddah site is not well organized, the elemental concentrations and total mass concentrations were lower than those of the other site. The statistical analyses including enrichment factors, correlation analysis, and the principal component analysis revealed more information about the source identification of the PM2.5 aerosols collected from both locations. It was recognized that the elements Al, Si, K, Ca, Ti, Mn, Fe, Rb, and Sr originated from a natural source. On the other hand, the elements Ta, Br, Pb, Sc, Ni, Cu, Zn, and S originated from anthropogenic sources. Finally, the elements Na, Cl, and Br came mainly from the sea spray source.
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