How the planarity of two dimensional covalent organic frameworks affect gas adsorption and diffusion: A data mining, simulation, and experiment united study

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL AIChE Journal Pub Date : 2024-08-29 DOI:10.1002/aic.18593

Xue Ma, Shuna Yang, Nan Ma, Yuan Zhang, Zijun Ding, Rongyu Pan, Guojian Chen, Zhouyang Long, Yunpan Ying, Minman Tong

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Abstract

The planarity of two‐dimensional covalent organic frameworks (2D‐COFs) was demonstrated to show a significant and complex impact on their gas adsorption performance. However, the intrinsic mechanism underlying the intricate phenomenon remains unclear. Herein, a machine learning‐assisted data mining, simulation, and experiment combined study was performed to elucidate the complex impact of planar features of 2D‐COFs on gas adsorption and diffusion properties. A workflow was established for automatically assessing the planarity of 2D‐COFs. Compared with the flat configuration, the twisted and wavy configurations enhance the van der Waals interactions, promoting the adsorption of most nonpolar gases. Meanwhile, both the twisted and wavy configurations demonstrated an improved effect on gas diffusion. Gas adsorption and kinetic measurements on 2D‐COFs with similar physical and chemical properties but different planar features verified the theoretical finding. This work provides original insights and opens a new research paradigm for the study on the planarity of 2D‐COFs.

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二维共价有机框架的平面性如何影响气体吸附和扩散：数据挖掘、模拟和实验相结合的研究

研究表明，二维共价有机框架（2D-COFs）的平面性对其气体吸附性能有着重要而复杂的影响。然而，这一复杂现象的内在机理仍不清楚。在此，我们开展了一项机器学习辅助数据挖掘、模拟和实验相结合的研究，以阐明二维-COFs 的平面特征对气体吸附和扩散性能的复杂影响。建立了自动评估 2D-COF 平面性的工作流程。与平面构型相比，扭曲和波浪形构型增强了范德华相互作用，促进了大多数非极性气体的吸附。同时，扭曲和波浪形构型对气体扩散的影响也有所改善。在物理和化学性质相似但平面特征不同的二维-COFs 上进行的气体吸附和动力学测量验证了这一理论发现。这项工作为研究二维-COF 的平面性提供了新的见解，开辟了新的研究范式。

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来源期刊

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.