Investigation of the anionic polyacrylamide as a potential adsorbent of crystal violet dye from aqueous solution: Equilibrium, kinetic, thermodynamic, DFT, MC and MD approaches

Journal of Molecular Liquids, Год журнала: 2023, Номер 372, С. 121220 - 121220

Опубликована: Янв. 6, 2023

Язык: Английский

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Performance of cross-linked chitosan-zeolite composite adsorbent for removal of Pb2+ ions from aqueous solutions: Experimental and Monte Carlo simulations studies

Journal of Molecular Liquids, Год журнала: 2023, Номер 391, С. 123310 - 123310

Опубликована: Окт. 11, 2023

Язык: Английский

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Preparation of Polyacrylamide Titanium Dioxide Hybrid Nanocomposite by Direct Polymerization and Its Applicability in Removing Crystal Violet from Aqueous Solution

Journal of Polymers and the Environment, Год журнала: 2023, Номер 32(2), С. 573 - 587

Опубликована: Авг. 2, 2023

Язык: Английский

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An in silico study of sustainable drug pollutants removal using carboxylic acid functionalized-MOF nanostructures (MIL-53 (Al)-(COOH)2): Towards a greener future

Desalination, Год журнала: 2023, Номер 559, С. 116654 - 116654

Опубликована: Май 1, 2023

Язык: Английский

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Novel Silicon-based schiff-base as corrosion inhibitor for anti-corrosion behavior of API 5L Grade B in 1M HCl

Materials Chemistry and Physics, Год журнала: 2023, Номер 311, С. 128499 - 128499

Опубликована: Сен. 27, 2023

Язык: Английский

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Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review

Journal of Molecular Liquids, Год журнала: 2024, Номер 410, С. 125513 - 125513

Опубликована: Июль 14, 2024

The contamination of natural water resources by pharmaceutical pollutants has become a significant environmental concern. Traditional experimental approaches for understanding the adsorption behavior these contaminants on different surfaces are often time-consuming and resource-intensive. In response, this review article explores powerful combination in silico techniques, including molecular dynamics (MD), Monte Carlo simulations (MC), quantum mechanics (QM), as comprehensive toolset to obtain broad perspectives into pollutants. By bridging multiple scales, from molecular-level interactions macroscopic impact, computational methods offer holistic processes involved. We provide an overview their ecological effects, emphasizing need efficient sustainable solutions. Subsequently, we delve theoretical foundations MD, MC, QM, highlighting respective strengths simulating pollutant adsorption. Moreover, synergistic potential combining methodologies is also discussed more characterization processes. Recent case studies illustrate successful application techniques predicting behaviors various conditions. Finally, implications discussed, along with how modelling can guide solutions mitigating impact.

Язык: Английский

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Prediction and Evaluation of Pyrimidinones Derivatives: DFT Analysis, Corrosion Inhibition, and Bioactivity Studies

Results in Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 100448 - 100448

Опубликована: Фев. 1, 2025

Язык: Английский

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DFT theoretical analysis and experimental approach combination to understand the toxic dye's adsorption mechanism on the corncob-activated carbon surface

Journal of Molecular Structure, Год журнала: 2023, Номер 1288, С. 135742 - 135742

Опубликована: Май 9, 2023

Язык: Английский

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Modeling of tenofovir disoproxil fumarate decontamination using sodium alginate-encapsulated activated carbon: Molecular dynamics, monte carlo and density functional theory

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2023, Номер 663, С. 131057 - 131057

Опубликована: Фев. 1, 2023

Язык: Английский

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Use of a novel low-cost adsorbent PANI@Clay composite to effectively remove OG dye from wastewater: Insights from isotherm kinetic and thermodynamic modeling, investigation using density functional theory DFT/MC/MD

Materials Science and Engineering B, Год журнала: 2024, Номер 302, С. 117201 - 117201

Опубликована: Янв. 25, 2024

Язык: Английский

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