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

Municipal wastewater treatment using an innovative two-stage sequential microalgal co-cultivation system with different hydraulic retention time: A sustainable approach to circular economy DOI
Rahul Kumar Goswami, Sanjeet Mehariya, Pradeep Verma

et al.

Process Biochemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 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