Unveiling the potent corrosion-inhibiting power of Ammophila arenaria aqueous extract for mild steel in acidic environments: An integrated experimental and computational study

Journal of environmental chemical engineering, Journal Year: 2024, Volume and Issue: 12(2), P. 112374 - 112374

Published: March 2, 2024

Language: Английский

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Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(2), P. 1028 - 1028

Published: Jan. 14, 2024

This study investigates the efficacy of adsorbents from locally sourced olive waste—encompassing skins, leaves, and pits, recovered initial centrifugation olives (OWP)—and a composite with sodium alginate (OWPSA) for removal Cu2+ ions synthetic wastewater. Experimental analyses conducted at room temperature, an concentration 50 mg/L solid/liquid ratio 1 g/L, showed that efficiencies were approximately 79.54% 94.54% OWP OWPSA, respectively, highlighting positive impact on adsorption capacity. Utilizing statistical physics isotherm models, particularly single-layer model coupled to real gas (SLMRG), allowed us robustly fit experimental data, providing insights into mechanisms. Thermodynamic parameters affirmed spontaneity endothermic nature processes. Adsorption kinetics interpreted effectively using pseudo-second-order (PSO) model. Molecular modeling investigations, including conductor-like screening solvents (COSMO-RS), density functional theory (DFT), atom-in-molecule (AIM) analysis, unveiled intricate molecular interactions among adsorbent components—cellulose, hemicellulose, lignin, alginate—and pollutant Cu2+, confirming their physically interactive nature. These findings emphasize synergistic application theoretical approaches, comprehensive understanding copper dynamics level. methodology holds promise unraveling processes across various materials in wastewater treatment applications.

Language: Английский

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Application of statistical physical, DFT computation and molecular dynamics simulation for enhanced removal of crystal violet and basic fuchsin dyes utilizing biosorbent derived from residual watermelon seeds (Citrullus lanatus)

Process Safety and Environmental Protection, Journal Year: 2024, Volume and Issue: 186, P. 995 - 1010

Published: March 29, 2024

Language: Английский

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Efficient wastewater decontamination using magnetic bentonite-alginate beads: A comprehensive study of adsorption dynamics, regeneration, and molecular interactions

Journal of environmental chemical engineering, Journal Year: 2024, Volume and Issue: 12(3), P. 113000 - 113000

Published: May 9, 2024

Language: Английский

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Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights

Molecules, Journal Year: 2024, Volume and Issue: 29(9), P. 2135 - 2135

Published: May 4, 2024

The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. structural and textural properties clay are extensively characterized through a range analytical methods, including XRD, FTIR, SEM-EDS, XPS, laser granulometry, N2 isotherm, TGA–DTA. point zero charge zeta potential also assessed. Chromium reached equilibrium within five minutes, achieving maximum removal rate 99% at pH 5. Adsorption is modeled Langmuir, Freundlich, Temkin, Elovich, Dubinin–Radushkevitch equations, with Langmuir isotherm accurately describing process yielding capacity 8.422 mg/g for Cr(III). Thermodynamic parameters suggest spontaneous endothermic nature Cr(III) sorption, an activation energy 26.665 kJ/mol, indicating importance diffusion sorption process. Furthermore, advanced DFT computations, COSMO-RS, molecular orbitals, IGM, RDG, QTAIM analyses, conducted to elucidate adsorption, revealing strong binding interactions between ions surface. integration theoretical experimental data not only enhances understanding but demonstrates effectiveness this adsorbent treatment. highlights synergistic application empirical research computational modeling elucidating complex processes.

Language: Английский

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Detailed DFT/MD simulation, QSAR modeling, electrochemical, and surface morphological studies of self-assembled surfactants as eco-friendly corrosion inhibitors for copper in 1 M HNO3 solution

Journal of Industrial and Engineering Chemistry, Journal Year: 2024, Volume and Issue: 138, P. 237 - 255

Published: April 2, 2024

Language: Английский

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Study on the Corrosion Inhibition of E24 Steel in Acidic Medium by 1,4-benzoxazine Derivatives: An Approach Combining Chemistry, Electrochemistry, and Theoretical Modeling

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141545 - 141545

Published: Jan. 1, 2025

Language: Английский

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Understanding the Factors Affecting the Adsorption of Surface-Active Agents onto Reservoir Rock in Chemical Enhanced Oil Recovery Applications: A Comprehensive Review

Chemistry Africa, Journal Year: 2024, Volume and Issue: 7(5), P. 2283 - 2306

Published: March 22, 2024

Language: Английский

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Zinc chloride-assisted activation of açaí biomass for herbicide removal: Insights from adsorption and molecular modeling

Process Safety and Environmental Protection, Journal Year: 2024, Volume and Issue: 188, P. 385 - 397

Published: May 22, 2024

Language: Английский

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Synergistic shielding of copper from nitric acid corrosion: Unveiling the mechanisms through electrochemical, characterization, and computational insights with 2-Hydroxybenzaldehyde oxime

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 165, P. 112479 - 112479

Published: April 29, 2024

Language: Английский

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