Synergistic Computational and Experimental Investigation of Covalent Organic Frameworks for Efficient Alcohol Dehydration DOI
Krishna M. Gupta, Srinivasulu Aitipamula,

Xavier Chin

et al.

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

Published: April 24, 2025

Covalent organic frameworks (COFs), a promising class of nanoporous materials, have received significant attention for membrane separation. Currently, several COFs are reported alcohol dehydration, but they not efficient owing to the pervasive challenge separate small-sized molecular mixture. Herein, first we computationally explored series with different functionality and aperture size as pervaporation (PV) identified novel COF dehydration water/alcohol mixtures (90 wt % IPA, 90 n-butanol t-butanol). Subsequently, best-performing was experimentally synthesized characterized, its sorption properties were correlated computational results. Molecular dynamics (MD) simulations revealed that solvent permeation fluxes predominantly influenced by pore COFs, larger exhibits higher flux. Conversely, separation factor is primarily determined polarity functional groups. Among tested membranes, TpPa-1-OC3H6OCH3 demonstrated superior performance, surpassing current state-of-the-art membranes. The activation energy (Ea) water in through mostly governed water-alcohol interactions. Furthermore, experimental evaluation indicated plate-like morphology which ascertained 2D-sheet-like structure. TpPa-1 showed greater than all solvents inability molecules enter relatively small pores later COF. This accordance MD simulation predictions, cannot penetrate TpPa-1-OC3H6OCH3. work synergistically integrates approaches develop performance compared previously PV paving way advanced membranes sustainable recovery.

Language: Английский

Machine Learning Accelerated Discovery of Covalent Organic Frameworks for Environmental and Energy Applications DOI
Hao Wang, Yuquan Li, Xiaoyang Xuan

et al.

Environmental Science & Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 30, 2025

Covalent organic frameworks (COFs) are porous crystalline materials obtained by linking ligands covalently. Their high surface area and adjustable pore sizes make them ideal for a range of applications, including CO2 capture, CH4 storage, gas separation, catalysis, etc. Traditional methods material research, which mainly rely on manual experimentation, not particularly efficient, while with advancements in computer science, high-throughput computational screening based molecular simulation have become crucial discovery, yet they face limitations terms resources time. Currently, machine learning (ML) has emerged as transformative tool many fields, capable analyzing large data sets, identifying underlying patterns, predicting performance efficiently accurately. This approach, termed "materials genomics", combines ML to predict design high-performance materials, significantly speeding up the discovery process compared traditional methods. review discusses functions screening, design, prediction COFs highlights their applications across various domains like thereby providing new research directions enhancing understanding COF applications.

Language: Английский

Citations

2
Turning Microstructure in Block Copolymer Membranes: A Facile Strategy to Improve CO2 Separation Performance DOI Creative Commons
Jing Wei, Min Deng,

Zikang Qin

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

Abstract To mitigate global climate change, the development of membranes with high CO 2 permeability and selectivity is urgently needed. Here, a simple effective non‐solvent‐induced microstructure rearrangement (MSR) technique proposed to enhance gas separation performance Pebax 2533 membranes. By immersing in amino acid salt solutions induce MSR, optimized 2533‐GlyK 10 wt.% membrane reached 1180 Barrer, 4.5‐fold increase compared original membrane, without compromising /N selectivity. Moreover, MSR maintains stable for nearly 500 days, demonstrating excellent long‐term stability. Furthermore, applying thin‐film composite (TFC) revealed that both 2533/polyvinyl chloride (PVC) hollow fiber (HF) TFC 2533/polyacrylonitrile (PAN) flat‐sheet exhibited significantly enhanced permeance under treatment DI water. Characterization results indicated chemical‐physical properties before after are unchanged, suggesting promising next‐generation carbon capture.

Language: Английский

Citations

1
A Novel Gully-like Surface of Stainless-Steel Fiber Coated with COF-TPB-DMTP Nanoparticles for Solid-Phase Microextraction of Phthalic Acid Esters in Bottled Tea Beverages DOI Creative Commons
Yuanyuan Yuan, Baohui Li, Keqing Zhang

et al.

Nanomaterials, Journal Year: 2025, Volume and Issue: 15(5), P. 385 - 385

Published: March 2, 2025

A covalent organic framework TPB-DMTP was physically coated onto the gully-like surface of stainless-steel fiber. The fabricated TPB-DMTP-coated fiber used to extract five phthalic acid esters (PAEs) prior GC-FID separation and determination in bottled tea beverages. developed SPME-GC-FID method gave limits detection (S/N = 3) from 0.04 µg·L-1 (DBP) 0.44 (BBP), with enrichment factors 268 (DEHP) 2657 (DPP). relative standard deviations (RSDs) built for inter-day fiber-to-fiber were 4.1-11.8% 2.3-9.9%, respectively. prepared fibers could stand at least 180 cycles without a significant loss extraction efficiency. successfully applied trace PAEs different beverages, recoveries 85.5% 115%.

Language: Английский

Citations

0
Noncovalent Complex Modulated Fabrication of COF Membrane for Organic Solvent Nanofiltration DOI Open Access
Baoyu Wang, Shiyu Zhang, Zhe Liu

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 9, 2025

Covalent organic framework (COF) has been recognized as a disruptive material for fabricating molecular sieve membranes. Acquiring crystalline and defect-free COF membranes directly on polymeric substrates is important practical applications yet highly challenging. In this study, noncovalent complex (NCX) modulated fabrication of membrane hydrolyzed polyacrylonitrile (HPAN) substrate via counter diffusion proposed. The triaminoguanidine chloride-phytic acid (Tg-PA NCX) uniformly introduced onto the HPAN substrate, transferring into an ideal seeding layer catalytic platform nucleation growth. Enhanced Tg monomer concentration derived from NCX enhance its near surface observed, facilitating heterogeneous fabrication. addition, PA in acted catalyst, promoting growth afterward. resulting TgTb/NCX/HPAN shows with high crystallinity. Also, it displays over 90% rejection to various dyes rates (e.g., Evans blue, Methyl Congo red, Amido Black) solvent permeation solvents ethanol: 57.9 ± 2.1 L m-2h-1 bar-1, n-hexane: 215.0 2.7 bar-1). This work holds great potential technology high-performance

Language: Английский

Citations

0
Evaluation of the Stability of β-Ketoenamine-Type Covalent Organic Framework Membranes in Organic Solvent DOI
Xuan Wang,

Jiao-Jiao Duan,

Weiliang Li

et al.

Journal of Membrane Science, Journal Year: 2025, Volume and Issue: unknown, P. 124052 - 124052

Published: March 1, 2025

Language: Английский

Citations

0
Imidazole-rich covalent organic frameworks for efficient and selective thorium ion capture DOI
P. Hu, Ruixia Yang, Xiaoli Ma

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 132986 - 132986

Published: April 1, 2025

Language: Английский

Citations

0
Regulating Enol-to-Keto Tautomerization of Pillararene-Based Conjugated Macrocycle Polymers for H2O2 Photosynthesis DOI

Zhuo-Qin Wang,

Menghao Li, Shuang Liang

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: April 10, 2025

Porous organic polymers have emerged as promising materials for energy conversion, pollutant adsorption, and heterogeneous catalysis because of their tunable pore structures high surface areas. However, most porous are still limited by insufficient conjugation inefficient electron-hole separation, hindering the tunability photoelectric properties overall functionality. By integrating macrocyclic compounds a new building block, which feature electron-rich cavities rigid ring structures, into polymer network, resulting conjugated macrocycle expected to provide an innovative approach enrich functionalities polymers. Herein, enaminone-based pillararene photocatalyst, TpAP[5], is constructed covalently linking functionalized pillar[5]arene through Schiff base condensation efficient photocatalytic reactions. This material demonstrates exceptional performance in production hydrogen peroxide, achieving rate 2343 μmol g-1 h-1. In-depth investigations reveal that incorporation pillararenes enables synergistic water oxidation oxygen reduction reactions significantly enhances catalyst stability regulating molecular tautomerization. work opens avenues designing high-performance multifunctional with significant potential clean conversion.

Language: Английский

Citations

0
Rational design of two-dimensional nanosheets membranes for lithium extraction from brine: Recent progress and future opportunities DOI
Yingjie Xia, Ke Liu, Yuan Xiang

et al.

Desalination, Journal Year: 2025, Volume and Issue: unknown, P. 118895 - 118895

Published: April 1, 2025

Language: Английский

Citations

0
Heterostructured MXene/COF nanofiltration membranes: Synergistic enhancement via interlayer spacing and penetrating pores DOI
Jie Gao, Li‐Bo Huang, Xianghao Meng

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 133212 - 133212

Published: April 1, 2025

Language: Английский

Citations

0
Surfactant‐Assisted Construction of Covalent Organic Frameworks DOI Creative Commons
Yuan Li,

Qingqing Zhang,

Zhendong Dai

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: April 27, 2025

Abstract Covalent organic frameworks (COFs), characterized by their unique ordered pore structures, chemical diversity, and high degree of designability, have demonstrated immense application potential across multiple fields. However, traditional synthesis methods often encounter challenges such as low crystallinity uneven morphology. The introduction surfactants has opened up new pathways for the COFs. Leveraging intermolecular interactions self‐assembly properties, can effectively regulate nucleation, growth processes, ultimate structure properties This paper systematically reviews latest research achievements future trends in surfactant‐assisted COF synthesis, emphasizing crucial role key additives preparation Surfactants not only facilitate uniform nucleation COFs, enhancing structural order products but also enable precise diverse regulation dimensionality, morphology, Furthermore, influencing dispersion processability enhance practicality workability. Finally, presents some prospects opportunities this emerging area.

Language: Английский

Citations

0