Molecular simulation-based assessing of a novel metal-organic framework modified with alginate and chitosan biopolymers for anionic reactive black 5 and cationic crystal violet pollutants capture

Separation and Purification Technology, Год журнала: 2025, Номер 354, С. 128986 - 128986

Опубликована: Фев. 1, 2025

Язык: Английский

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Molecular dynamics in pharmaceutical nanotechnology: simulating interactions and advancing applications

Journal of Biomaterials Science Polymer Edition, Год журнала: 2025, Номер unknown, С. 1 - 27

Опубликована: Янв. 9, 2025

Molecular Dynamics (MD) simulations are now widely utilized in pharmaceutical nanotechnology to gain deeper understanding of nanoscale processes imperative drug design. This review has also detailed how MD simulation can be employed the study drug-nanocarrier interactions, controlling release chemical compounds from delivery systems and increasing solubility bioavailability nanocarriers. Furthermore, contributes examining systems, measuring toxic effects, determining biocompatibility nanomedical systems. With incorporation artificial intelligence use hybrid gone a step ahead model other niches biology that make tremendous opening develop highly selective nanomedications. Nevertheless, with well-known issues such as computational constraints discrepancy between silico experiment results, remains work progress, considerable promise for replacing or supplementing existing approaches development precision medicine nanomedicine, continued progression healthcare hopeful.

Язык: Английский

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From thin air to pure water: Enhancing atmospheric water harvesting with molecular dynamics simulations of pristine and porous zirconium-based MOF-801

Journal of Molecular Liquids, Год журнала: 2025, Номер 422, С. 126939 - 126939

Опубликована: Янв. 16, 2025

Язык: Английский

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Zeolite-Supported TiO2 for Enhanced Photocatalytic Performance in Environmental Applications: A Review

Catalysts, Год журнала: 2025, Номер 15(2), С. 174 - 174

Опубликована: Фев. 13, 2025

The combination of TiO2 with zeolites has emerged as a transformative strategy to enhance photocatalytic performance for environmental applications. zeolites’ regular pore structure, high surface area, and adsorption capacity the properties allows synergistic effects, significantly improving removal organic pollutants hazardous substances from water. This review provides comprehensive analysis TiO2–zeolite composites, focusing on their synthesis, structural characteristics, mechanisms. Advances in characterization material computational are applied explain relationship between structure catalytic activity. Environmental applications such water purification renewable energy production critically evaluated, highlighting potential addressing pressing global challenges. also addresses key challenges, including stability, scalability synthesis methods, cost-effectiveness, while presenting future perspectives development application composites sustainable catalysis.

Язык: Английский

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Enhanced Adsorption of Malachite Green Dye Using Fe₃O₄‐MgO Nanoparticles Loaded with Phragmites Stems Powder: Characterization, Kinetic, and Isotherm Studies

ChemistrySelect, Год журнала: 2025, Номер 10(7)

Опубликована: Фев. 1, 2025

Abstract A novel adsorbent was produced from Phragmites australis stems (Ph‐St) into a magnetic nanocomposite (Ph‐St/Fe 3 O 4 ‐MgO) through chemical treatment for effective removal of malachite green (MG) aqueous medium. Characterization via SEM, EDX, FTIR, BET, and XRD confirmed the efficient deposition Fe ‐MgO nanoparticles on Ph‐St, forming cubic spinel structure. The BET surface areas were 4.4985 m 2 /g Ph‐St 8.8789 Ph‐St/Fe ‐MgO. nitrogen (N ) adsorption isotherm classified as type IV. effect several factors examined, including temperature, dose, pH, contact time. Adsorption experiments showed optimal MG at pH 7, with an equilibrium time 20 min. Kinetic analysis revealed that pseudo‐second‐order (PSO) model best described process compared to pseudo‐first‐order (PFO) intraparticle diffusion (IPD) models. Experimental data correspond well Langmuir Freundlich optimum temperature 328 K, maximum capacities 33.823 104.711 mg/g, respectively. Positive Δ H ° S values indicated endothermic disordered process. G indicate spontaneous both adsorbents. These results suggest nanocomposites provide solution reducing water pollution.

Язык: Английский

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Comprehensive insights into molecular simulation-driven advances in functional materials for pollutant mitigation

Coordination Chemistry Reviews, Год журнала: 2025, Номер 534, С. 216580 - 216580

Опубликована: Март 8, 2025

Язык: Английский

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Microplastic contaminant adsorption by graphene oxide layer

Journal of Biological Physics, Год журнала: 2025, Номер 51(1)

Опубликована: Март 14, 2025

Язык: Английский

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Sustainable Approaches for Pharmaceutical Pollutant Removal: Advances in Chitosan‐Based Nanocomposite Adsorbents

ChemistrySelect, Год журнала: 2025, Номер 10(13)

Опубликована: Апрель 1, 2025

Abstract The growing presence of pharmaceutical pollutants in aquatic environments poses significant threats to both human health and ecosystems. Despite their crucial role healthcare, pharmaceuticals enter water systems through various sources, making them some the most critical environmental contaminants. Traditional wastewater treatments, which are classified into physical, chemical, biological techniques, often struggle effectively remove pharmaceuticals. Among these methods, adsorption stands out as a reliable versatile approach for removing organic enhancing efficiency treatment processes. Biopolymers, particularly chitosan, gaining attention due numerous advantages, including biocompatibility, biodegradability, affordability, high capability, non‐toxicity, availability from diverse natural sources. Chitosan, hydrophilic biopolymer, can be chemically modified by incorporating nanoparticles (e.g., metal oxides, carbon‐based materials, magnetic particles) boost its efficiency. These advancements enable chitosan‐based nanocomposites range pharmaceuticals, antibiotics, analgesics, hormones, water. This review examines latest developments nanocomposite adsorbents, emphasizing fundamental mechanisms, optimization conditions, kinetic behaviors, isotherm models. factors collectively determine capturing pollutants. Moreover, underscores potential materials remediation, offering valuable insights application future research directions. Ultimately, aim this is provide insight offer an innovative effective solution challenge contamination By addressing key challenges utilizing advanced material designs, adsorbents hold great promise sustainable efficient removal systems.

Язык: Английский

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Fast Probe of Hydrogen Molecules Binding on Alpha-Iron Surface Via a Machine-Learning Method and High-Throughput Molecular Dynamics Simulations

Опубликована: Янв. 1, 2025

Язык: Английский

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Recent advances and applications of stimuli-responsive nanomaterials for water treatment: A comprehensive review

Advances in Colloid and Interface Science, Год журнала: 2024, Номер 333, С. 103304 - 103304

Опубликована: Сен. 27, 2024

Язык: Английский

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