Tuned porous MOFs & COFs for arsenic removal- advanced water remediation approach

Desalination, Год журнала: 2024, Номер 592, С. 118075 - 118075

Опубликована: Сен. 6, 2024

Язык: Английский

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Architectural design of 2D covalent organic frameworks (COFs) for pharmaceutical pollutant removal

npj Clean Water, Год журнала: 2024, Номер 7(1)

Опубликована: Апрель 15, 2024

Abstract Macrolide antibiotics, including erythromycin, clarithromycin, and azithromycin, are frequently misused for human treatment globally. Therefore, they were considered high-risk substances on the Union-wide monitoring Watch list under Regulation 2018/840/EU. The present work investigates adsorption behavior of pharmaceutical pollutants 1,3,5-tris (4-aminophenyl) benzene/2,5 dimethoxyterephthalaldehyde (TAPB-DMTP) covalent organic frameworks (COFs). In this study, we employ molecular dynamics simulations well-tempered metadynamics to evaluate affinity pristine their functionalized form (F-COFs) removal four distinct pollutant molecules (PPMs): erythromycin (EMC), dexamethasone (DEG), azithromycin (AZM), clarithromycin (CMC). We utilized MD examine impact two different temperatures (298 310 K) enhancing contaminants from wastewater by COFs/F-COFs. To process, several descriptors calculated simulation trajectories, interaction energies, root-mean-square deviation, radial distribution function, solvent-accessible surface area, mean square displacement, number hydrogen bonds (HB). It is determined that HB X–H⋯π (X = C, N, O; π aromatic system) interactions most critical factors contributing system stability. addition, it shown COFs with a pore-based structure have higher capacity removing pollutants. free energy landscapes confirm global minimum typically associated formation bonds. At 298 K, minima DEG/F-COFs −665.81, AZM/F-COFs −638.53, EMC/F-COFs −566.31, CMC/F-COFs −326.75 KJ mol −1 .

Язык: Английский

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Multimodal energy harvesting utilizing BiOI nanoflowers with superior adsorption capabilities for efficient piezo-photocatalytic wastewater treatment

Nano Energy, Год журнала: 2024, Номер unknown, С. 110415 - 110415

Опубликована: Окт. 1, 2024

Язык: Английский

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Eco-friendly biomass aerogels from moxibustion waste for sustainable remediation of organic contaminants

Separation and Purification Technology, Год журнала: 2024, Номер 353, С. 128413 - 128413

Опубликована: Июнь 14, 2024

Язык: Английский

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Thiazolo[5,4-d]thiazole-Based Covalent Organic Frameworks for the Rapid Removal of RhB

Catalysts, Год журнала: 2025, Номер 15(1), С. 42 - 42

Опубликована: Янв. 5, 2025

Two thiazolo[5,4-d]thiazole(TzTz)-based donor(D)-acceptor(A) COFs (TPTZ-COF and TBTZ-COF) are synthesized for the photocatalytic degradation of RhB in water. The D-A structure with weak deficient electron TzTz as an acceptor promotes separation photo-generated charge carriers. rigid can enhance π–π dipole–dipole interactions, which improve mobility carriers result enhancement performance COFs. Optical electrical tests show that TBTZ-COF has more efficient electron–hole transfer degrades 99.76% (10 mg/L) 60 min under visible light irradiation, while hydroxyl groups on TPTZ-COF surface enable formation a large number hydrogen bonds RhB, so exhibits excellent adsorption ability RhB. Furthermore, maintains high activity after five consecutive cycles, making it promising photocatalyst rapid removal

Язык: Английский

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Multiple active sites in robust covalent organic frameworks for high-performance lithium/sodium/potassium storage

Journal of Energy Storage, Год журнала: 2025, Номер 117, С. 116269 - 116269

Опубликована: Март 17, 2025

Язык: Английский

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Cation-supported boron nitride membranes: A hypothetical membrane for enhanced seawater desalination

Chemical Engineering Science, Год журнала: 2025, Номер unknown, С. 121605 - 121605

Опубликована: Март 1, 2025

Язык: Английский

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Three-dimensional covalent organic frameworks for advanced membrane separations

Advanced Membranes, Год журнала: 2024, Номер unknown, С. 100109 - 100109

Опубликована: Окт. 1, 2024

Язык: Английский

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Insight into the direct carbonation process of Ca2SiO4 based on ReaxFF MD simulation and experiments

Cement and Concrete Research, Год журнала: 2024, Номер 187, С. 107711 - 107711

Опубликована: Ноя. 4, 2024

Язык: Английский

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Engineered crystalline polymers for effective contaminant removal from water

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

Опубликована: Дек. 30, 2024

Herein, we discuss the structure-function of biomimetic imidazole-quartet substrates (I-quartets) obtained through adaptive self-assembly octyl-ureido-polyol structures in polyamide membranes designed as adsorbents. Molecular dynamics (MD) and well-tempered metadynamics simulations are utilized to examine ion contaminants' adsorption process dynamic behaviors onto alkylureido-ethylimidazoles with well-defined supramolecular structures. Moreover, atoms-in-molecules (AIM) analysis identified multiple types atomic interactions between contaminant molecules substrates. The results demonstrate that I-quartets hydrophobic tails significantly enhance species aquatic environment. Descriptors involving interaction energies mean square displacement, radial distribution function, root-mean-square deviation, number hydrogen bonds, solvent-accessible surface area estimated from simulation trajectories study this process. system containing PO

Язык: Английский

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