Removal of diclofenac by adsorption process studied in free-base porphyrin Zr-metal organic frameworks (Zr-MOFs) DOI Creative Commons
Nicholaus Prasetya, Christof Wöll

RSC Advances, Journal Year: 2023, Volume and Issue: 13(33), P. 22998 - 23009

Published: Jan. 1, 2023

As the world population continues to grow, there is also a rising concern regarding water pollution since this condition could negatively impact supply of clean water. One most recent concerns related that comes from various pharmaceuticals, in particular non-steroidal anti-inflammatory drugs (NSAIDs) they have been industrially produced at large scale and can be easily purchased as an over-the-counter medicine. Diclofenac one popular NSAIDs because its high-effectiveness, which leads excessive consumption. Consequently, presence bodies continuously increasing. An adsorption process then employed highly effective method address issue. In comparison other conventional adsorbents such activated carbon, use metal-organic frameworks (MOFs) alternative adsorbent very attractive it offer advantages tailorability high capacity. study, performance three water-stable, free-base porphyrin MOFs assembled using zirconia-based nodes, namely MOF-525, MOF-545, NU-902, for diclofenac was thoroughly investigated. Interestingly, although all are same building block similar specific surface area (based on experimental argon physisorption calculation based non-localized density functional theory), their capacity substantially different another. It found highest shown by has maximum around 792 mg g-1. This followed MOF-545 NU-902 capacities 591 486 g-1, respectively. Some possible mechanisms discussed might contribute phenomenon. Lastly, compared with studied purpose show superiority not only terms but affinity towards molecule, useful indicator real where contaminant concentration considerably low.

Language: Английский

Harnessing Pore Size in COF Membranes: A Concentration Gradient-Driven Molecular Dynamics Study on Enhanced H2/CH4 Separation DOI Creative Commons

Parivash Jamshidi Ghaleh,

Zeynep Pinar Haslak, Merdan Batyrow

et al.

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

This work presents a novel approach for accurately predicting the gas transport properties of covalent organic framework (COF) membranes using nonequilibrium molecular dynamics (NEMD) methodology called concentration gradient-driven (CGD-MD). We first simulated flux hydrogen (H2) and methane (CH4) across two distinct COF membranes, COF-300 COF-320, which experimental data are available in literature. Our CGD-MD simulation results aligned closely with experimentally measured permeability selectivity these membranes. Leveraging same methodology, we discovered promising candidates H2/CH4 separation, including NPN-1, NPN-2, NPN-3, TPE-COF-I, COF-303, DMTA-TPB2, 3D-Por-COF, COF-921, COF-IM AA, TfpBDH, PCOF-2. then compared our findings simulations utilizing well-known that merges grand canonical Monte Carlo (GCMC) equilibrium (EMD) to predict adsorption diffusion parameters COFs. showed when pore sizes below 10 Å, choice method plays significant role determining performance The GCMC+EMD suggested COFs tend exhibit CH4 their limiting diameters whereas reveal preference H2. Density functional theory calculations indicate H2 has lower affinity three COFs, CH4, remaining unbound, while occupies all sites, thereby facilitating selective recovery at end separation process. proposed relationship between time time, highlighting critical selecting an appropriate method. underscores how processes interplay, impacting material performance. Overall, insights not only improve accuracy predictive models but also guide development more efficient COF-based membrane applications future research industrial applications.

Language: Английский

Citations

0
Advances in CO2 separation from the landscape of porous aromatic framework-based engineered membranes DOI

Prarthana Bora,

Chinmoy Bhuyan, P. K. Gogoi

et al.

Environmental Science and Pollution Research, Journal Year: 2025, Volume and Issue: unknown

Published: March 10, 2025

Language: Английский

Citations

0
Ultrahighly permeable carbon molecular sieving membranes enabled by blocking the precursor polyimide molecules with 6FAP moieties DOI
Ying Zhang, Bing Zhang, Yonghong Wu

et al.

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2025, Volume and Issue: 171, P. 106096 - 106096

Published: March 19, 2025

Language: Английский

Citations

0
Additive-Enhanced Selectivity and Permeability in Poly(Trimethylsilyl)Propyne Membranes: A Density Functional Theory and Molecular Dynamics Study DOI
Shidong Zhang,

Quanzhang Liu,

Xu Gao

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Removal of diclofenac by adsorption process studied in free-base porphyrin Zr-metal organic frameworks (Zr-MOFs) DOI Creative Commons
Nicholaus Prasetya, Christof Wöll

RSC Advances, Journal Year: 2023, Volume and Issue: 13(33), P. 22998 - 23009

Published: Jan. 1, 2023

As the world population continues to grow, there is also a rising concern regarding water pollution since this condition could negatively impact supply of clean water. One most recent concerns related that comes from various pharmaceuticals, in particular non-steroidal anti-inflammatory drugs (NSAIDs) they have been industrially produced at large scale and can be easily purchased as an over-the-counter medicine. Diclofenac one popular NSAIDs because its high-effectiveness, which leads excessive consumption. Consequently, presence bodies continuously increasing. An adsorption process then employed highly effective method address issue. In comparison other conventional adsorbents such activated carbon, use metal-organic frameworks (MOFs) alternative adsorbent very attractive it offer advantages tailorability high capacity. study, performance three water-stable, free-base porphyrin MOFs assembled using zirconia-based nodes, namely MOF-525, MOF-545, NU-902, for diclofenac was thoroughly investigated. Interestingly, although all are same building block similar specific surface area (based on experimental argon physisorption calculation based non-localized density functional theory), their capacity substantially different another. It found highest shown by has maximum around 792 mg g-1. This followed MOF-545 NU-902 capacities 591 486 g-1, respectively. Some possible mechanisms discussed might contribute phenomenon. Lastly, compared with studied purpose show superiority not only terms but affinity towards molecule, useful indicator real where contaminant concentration considerably low.

Language: Английский

Citations

9