Agricultural waste-derived (nano)materials for water and wastewater treatment: Current challenges and future perspectives

Journal of Cleaner Production, Год журнала: 2023, Номер 421, С. 138524 - 138524

Опубликована: Авг. 21, 2023

Язык: Английский

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Tackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures: A study of molecular simulations and DFT calculations

Environmental Research, Год журнала: 2024, Номер 252, С. 118856 - 118856

Опубликована: Апрель 8, 2024

Язык: Английский

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Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер 16(20), С. 26685 - 26712

Опубликована: Май 9, 2024

The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short effectively removing these emerging contaminants. Therefore, development high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore potential novel modified metal-organic frameworks (MOFs) pollutant removal, paving way design efficient strategies. Utilizing UIO-66, a robust MOF, as base material, we developed UIO-66 functionalized with chitosan (CHI) oxidized (OCHI). These MOFs' physical chemical properties were first investigated through various characterization techniques. Subsequently, dynamics (MDS) Monte Carlo (MCS) employed elucidate adsorption mechanisms rosuvastatin (ROSU) simvastatin (SIMV), two prevalent pollutants, onto nanostructures. MCS calculations demonstrated significant enhancement energy by incorporating CHI OCHI into UIO-66. increased ROSU from -14,522 -16,459 kcal/mol SIMV -17,652 -21,207 kcal/mol. Moreover, MDS reveals rejection rates neat be at 40%, rising 60 70% OCHI. Accumulation increase 4 Å 6 9 UIO-CHI UIO-OCHI. Concentration analysis shows surges 50 90%, accumulation increasing 11 Functionalizing enhanced capacity selectivity SIMV. Abundant hydroxyl amino groups facilitated strong interactions, improving performance over that unmodified Surface functionalization plays vital role customizing MOFs removal. insights guide next-gen adsorbent development, offering high efficiency treatment.

Язык: Английский

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Applications of Material Institute Lavoisier (MIL) based materials as nano drug delivery carriers in biomedicine

Coordination Chemistry Reviews, Год журнала: 2024, Номер 517, С. 216040 - 216040

Опубликована: Июнь 20, 2024

Язык: Английский

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Recent progress in designing heterogeneous COFs with the photocatalytic performance

Molecular Catalysis, Год журнала: 2024, Номер 560, С. 114127 - 114127

Опубликована: Апрель 11, 2024

Язык: Английский

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Computational methods for adsorption study in wastewater treatment

Journal of Molecular Liquids, Год журнала: 2023, Номер 390, С. 123008 - 123008

Опубликована: Сен. 11, 2023

Язык: Английский

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Machine learning-powered estimation of malachite green photocatalytic degradation with NML-BiFeO3 composites

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Апрель 15, 2024

Abstract This study explores the potential of photocatalytic degradation using novel NML-BiFeO 3 (noble metal-incorporated bismuth ferrite) compounds for eliminating malachite green (MG) dye from wastewater. The effectiveness various Gaussian process regression (GPR) models in predicting MG is investigated. Four GPR (Matern, Exponential, Squared and Rational Quadratic) were employed to analyze a dataset 1200 observations encompassing experimental conditions. have considered ten input variables, including catalyst properties, solution characteristics, operational parameters. Exponential kernel-based model achieved best performance, with near-perfect R 2 value 1.0, indicating exceptional accuracy degradation. Sensitivity analysis revealed time as most critical factor influencing degradation, followed by pore volume, loading, light intensity, type, pH, anion surface area, humic acid concentration. highlights complex interplay between these factors process. reliability was confirmed outlier detection William’s plot, demonstrating minimal number outliers (66–71 data points depending on model). indicates robustness utilized development. suggests that composites hold promise wastewater treatment models, particularly Matern-GPR, offer powerful tool Identifying fundamental properties can expedite application , leading optimized processes. Overall, this provides valuable insights into machine learning efficient removal

Язык: Английский

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Organic heterojunctions synergize with biochar as catalytic sites for rapid herbicide degradation under natural light

Surfaces and Interfaces, Год журнала: 2024, Номер 46, С. 104182 - 104182

Опубликована: Март 1, 2024

Язык: Английский

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A comprehensive study on transport behaviour and physicochemical characteristics of PU/based 3-phase mixed matrix membranes: Effect of [HNMP][HSO4] ionic liquid and ZnO nanoparticles

Separation and Purification Technology, Год журнала: 2023, Номер 335, С. 126099 - 126099

Опубликована: Дек. 21, 2023

Язык: Английский

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Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence

Journal of Materials Research and Technology, Год журнала: 2023, Номер 26, С. 2863 - 2880

Опубликована: Авг. 12, 2023

In this work, a pair of core-shell Pt@Au nanoalloy particles with 309 atoms was simulated in various solvents, including water, benzene, ethanol, water+benzene, and 1-butyl-1,1,1-trimethylammonium methanesulfonate [N1114][C1SO3] ionic liquid (IL) at 300 K atmospheric pressure. We investigated the aggregation possible coalescence Au-Pt nanoalloys using some thermodynamic, dynamic, structural simulation results. Our results showed that tendency for is greater water benzene+water systems than other solvents. This weaker solvents IL, benzene (weakest benzene). also there very small change structure different even after 100 ns time. Also, does not occur between two (Pt@Au)309 nanoalloys. indicated have lower solvation energy It found IL has higher The dynamic self-diffusion coefficients diffusion values IL. effects nanocluster shape core by simulating truncated octahedral (Au)374 pure icosahedral (Au)309 nanoclusters water. despite nanoalloy, approached each other, occurred.

Язык: Английский

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