Experimental and detailed DFT/MD simulation of α-aminophosphonates as promising corrosion inhibitor for XC48 carbon steel in HCl environment

Journal of the Taiwan Institute of Chemical Engineers, Год журнала: 2023, Номер 147, С. 104918 - 104918

Опубликована: Май 15, 2023

Язык: Английский

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Predicting the CO₂ Capture Capability of Deep Eutectic Solvents and Screening over 1000 of their Combinations Using Machine Learning

ACS Sustainable Chemistry & Engineering, Год журнала: 2023, Номер 11(26), С. 9564 - 9580

Опубликована: Июнь 16, 2023

Deep eutectic solvents (DESs) are a new class of environmentally friendly that have attracted the attention many researchers. Since DESs several practical applications in CO2 capture, knowledge their solubility is crucial. In this study, was predicted via multilayer perceptron (MLP) using molecular descriptors derived from Conductor-like Screening Model for Real Solvents (COSMO-RS). An extensive database 2327 data points created 94 unique DES mixtures made 2 anions, 17 cations, and 39 hydrogen bond donors (HBDs) at 150 different compositions operating conditions temperatures pressures. Several statistical tests were performed, after thorough hyperparameter tuning, it found best MLP architecture with an R2 value 0.986 ± 0.002 average absolute relative deviation (AARD) 4.504 0.507. The has also been loaded into accessible Excel spreadsheet included Supporting Information. Thereafter, order to guide design achieving high solubilities, utilized high-throughput screening 1320 combinations. This model encourages creation robust accurate models predict novel DESs, which will minimize need conducting costly time-consuming experiments.

Язык: Английский

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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, Год журнала: 2024, Номер 12(2), С. 112374 - 112374

Опубликована: Март 2, 2024

Язык: 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, Год журнала: 2024, Номер 186, С. 995 - 1010

Опубликована: Март 29, 2024

Язык: 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, Год журнала: 2024, Номер 25(2), С. 1028 - 1028

Опубликована: Янв. 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.

Язык: 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, Год журнала: 2024, Номер 12(3), С. 113000 - 113000

Опубликована: Май 9, 2024

Язык: Английский

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3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations

RSC Advances, Год журнала: 2024, Номер 14(18), С. 12533 - 12555

Опубликована: Янв. 1, 2024

This study investigates the corrosion inhibition potential of 3,4-dimethoxy phenyl thiosemicarbazone (DMPTS) for copper in 1 M hydrochloric acid (HCl) solutions, aiming to disclose mechanism behind its protective action.

Язык: Английский

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Molecular dynamics-to-machine learning for deep eutectics in energy storages

Renewable and Sustainable Energy Reviews, Год журнала: 2025, Номер 212, С. 115358 - 115358

Опубликована: Янв. 20, 2025

Язык: Английский

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Molecular Guide for Selecting Green Deep Eutectic Solvents with High Monosaccharide Solubility for Food Applications

ACS Omega, Год журнала: 2023, Номер 8(29), С. 26533 - 26547

Опубликована: Июль 12, 2023

Monosaccharides play a vital role in the human diet due to their interesting biological activity and functional properties. Conventionally, sugars are extracted using volatile organic solvents (VOCs). Deep eutectic (DESs) have recently emerged as new green alternative VOCs. Nonetheless, selection criterion of an appropriate DES for specific application is very difficult task designer nature these theoretically infinite number combinations constituents compositions. This paper presents framework screening large monosaccharide extraction COSMO-RS. The employs coefficients at dilution (γi∞) measure glucose fructose solubility. Moreover, toxicity analysis considered ensure that selected safe work with. Finally, obtained viscosity predictions were used select DESs not transport-limited. To provide more insights into which groups responsible effective extraction, structure-solubility was carried out. Based on 212 constituents, top-performing hydrogen bond acceptors found be carnitine, betaine, choline chloride, while donors oxalic acid, ethanolamine, citric acid. A research initiative presented this develop robust computational frameworks selecting optimal given design strategy can aid development novel processes DESs.

Язык: Английский

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An innovative and environmentally friendly approach for resveratrol solubilization and bioaccessibility enhancement by using natural deep eutectic solvents

Journal of Molecular Liquids, Год журнала: 2023, Номер 391, С. 123411 - 123411

Опубликована: Окт. 24, 2023

Язык: Английский

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