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

Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach DOI Creative Commons

Alireza Nakhaei,

‪Heidar Raissi, Maryam Alaei

et al.

Discover Food, Journal Year: 2025, Volume and Issue: 5(1)

Published: Feb. 7, 2025

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
Molecular insights into functionalized carbon nanotubes for the adsorption of therapeutic peptides DOI Creative Commons

Fatemeh Talaei,

Farzaneh Farzad,

Asma Yaghobi

et al.

Results in Materials, Journal Year: 2025, Volume and Issue: unknown, P. 100704 - 100704

Published: April 1, 2025

Language: Английский

Citations

0
Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water DOI Creative Commons
Mehdi Barati, ‪Heidar Raissi, Afsaneh Ghahari

et al.

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

Published: Nov. 28, 2024

Antibiotic pollutants from pharmaceutical waste pose a severe threat to ecosystems. This study explores the use of gallium-metal organic frameworks (Ga-MOFs) and imide-functionalized MOFs (F-MOFs) for antibiotic removal through adsorption. Using molecular dynamics simulations, we evaluated adsorption amikacin (AMC), kanamycin (KMC), tobramycin (TMC) on MOF F-MOF surfaces. The simulation results suggest that these adsorbents could be effective in adsorbing significant portion antibiotics. π-π stacking interactions contributed strong binding between antibiotics substrates. Additionally, metadynamics simulations revealed free energy minima –254.29 KJ/mol KMC/MOFs –187.62 KMC/F-MOFs, confirming complex stability. theoretical approach highlights potential Ga-MOF-based materials mitigating pollution's environmental health impacts.

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