Accelerated Screening of Covalent Organic Frameworks for Ethylene Glycol/1,2-Butanediol Separation by Interpretable Machine Learning

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1823 - 1830

Published: Feb. 13, 2025

The separation of ethylene glycol (EG) and 1,2-butanediol (1,2-BDO) azeotrope in the synthesis process EG via coal biomass is becoming increasingly commercial environmental importance. Selective adsorption deemed as most promising method because energy savings environment favorability. In this study, we developed an interpretable decision tree (DT) model to facilitate high-throughput screening covalent organic frameworks (COFs) adsorbents for EG/1,2-BDO mixtures, achieving R2 value 0.96. analysis has shown that using difference isosteric heat (ΔQst) between (Qst-EG) 1,2-BDO (Qst-BDO), combined with largest cavity diameter (LCD), effective selecting optimal COFs separation. ΔQst greater than 6.5 kcal/mol LCD ranging from 3.6 4.8 Å typically exhibit superior performance can serve preselection criteria accelerate process. Six high working capacity exceptional selectivity were selected selection principle. All containing strong electronegative groups. groups significantly amplify disparity strength 1,2-BDO, thereby boosting efficiency. principles proposed work be used guide design 1,2-BDO.

Language: Английский

Hydrazine vapor modified waste molecular sieves to reconstitute 13X zeolites for efficient wide scale domain CO2 capture

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: unknown, P. 115861 - 115861

Published: Feb. 1, 2025

Language: Английский

Dynamic Water-Driven Competitive Strategy Enables Selective and Easily Regenerable C₂H₂/C₂H₄ Separation on Gallate-Based Metal–Organic Framework Nanostructures

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

Published: May 13, 2025

Language: Английский