Innovative amorphous calcium carbonate for superior anionic dye adsorption towards near-zero discharge DOI
Renlu Liu, Wenyu Ji, Wenqin Wang

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: unknown, P. 131349 - 131349

Published: Dec. 1, 2024

Language: Английский

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

Sajad Akhzari,

‪Heidar Raissi, Afsaneh Ghahari

et al.

npj Clean Water, Journal Year: 2024, Volume and Issue: 7(1)

Published: April 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 .

Language: Английский

Citations

14
Tuned porous MOFs & COFs for arsenic removal- advanced water remediation approach DOI
Brij Mohan

Desalination, Journal Year: 2024, Volume and Issue: 592, P. 118075 - 118075

Published: Sept. 6, 2024

Language: Английский

Citations

14
Eco-friendly biomass aerogels from moxibustion waste for sustainable remediation of organic contaminants DOI

Yourong Wu,

Wanqian Cai,

Jiansen Wen

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 353, P. 128413 - 128413

Published: June 14, 2024

Language: Английский

Citations

5
Multimodal energy harvesting utilizing BiOI nanoflowers with superior adsorption capabilities for efficient piezo-photocatalytic wastewater treatment DOI

Cuilu Xi,

Ruiqin Tan,

Qi Ai

et al.

Nano Energy, Journal Year: 2024, Volume and Issue: unknown, P. 110415 - 110415

Published: Oct. 1, 2024

Language: Английский

Citations

5
Thiazolo[5,4-d]thiazole-Based Covalent Organic Frameworks for the Rapid Removal of RhB DOI Open Access
Jianhua Yin, Yuting Ren, Xuejiao Sun

et al.

Catalysts, Journal Year: 2025, Volume and Issue: 15(1), P. 42 - 42

Published: Jan. 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

Language: Английский

Citations

0
Multiple active sites in robust covalent organic frameworks for high-performance lithium/sodium/potassium storage DOI
Afsaneh Ghahari, ‪Heidar Raissi

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 117, P. 116269 - 116269

Published: March 17, 2025

Language: Английский

Citations

0
Cation-supported boron nitride membranes: A hypothetical membrane for enhanced seawater desalination DOI
Chen Chen,

Huaxi Guo,

Siyu Yu

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121605 - 121605

Published: March 1, 2025

Language: Английский

Citations

0
Three-dimensional covalent organic frameworks for advanced membrane separations DOI Creative Commons

Kai Sheng,

J. Y. Zhu, Lei Ge

et al.

Advanced Membranes, Journal Year: 2024, Volume and Issue: unknown, P. 100109 - 100109

Published: Oct. 1, 2024

Language: Английский

Citations

2
Insight into the direct carbonation process of Ca2SiO4 based on ReaxFF MD simulation and experiments DOI
Yajun Wang,

Xiao-Pei Zhang,

Dongmei Liu

et al.

Cement and Concrete Research, Journal Year: 2024, Volume and Issue: 187, P. 107711 - 107711

Published: Nov. 4, 2024

Language: Английский

Citations

1
Engineered crystalline polymers for effective contaminant removal from water DOI Creative Commons

Hadiseh Heydari,

‪Heidar Raissi, Afsaneh Ghahari

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Dec. 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

Language: Английский

Citations

1