Computationally directed manipulation of cross-linked covalent organic frameworks for membrane applications

热重分析 差示扫描量热法 渗透 傅里叶变换红外光谱 化学工程 热稳定性 材料科学 接触角 肿胀 的 共价键 化学 有机化学 复合材料 渗透 热力学 物理 工程类 生物化学
作者
Alathea E. Davies,Michael J. Wenzel,Cailin L. Brugger,Jordan Johnson,B. A. Parkinson,John O. Hoberg,Laura de Sousa Oliveira
出处
期刊:Physical Chemistry Chemical Physics [The Royal Society of Chemistry]
卷期号:25 (45): 31090-31097
标识
DOI:10.1039/d3cp04452a
摘要

Two-dimensional covalent organic frameworks (2D-COFs) exhibit characteristics ideal for membrane applications, such as high stability, tunability and porosity along with well-ordered nanopores. However, one of the many challenges with fabricating these materials into membranes is that membrane wetting can result in layer swelling. This allows molecules that would be excluded based on pore size to flow around the layers of the COF, resulting in reduced separation. Cross-linking between these layers inhibits swelling to improve the selectivity of these membranes. In this work, computational models were generated for a quinoxaline-based COF cross-linked with oxalyl chloride (OC) and hexafluoroglutaryl chloride (HFG). Enthalpy of formation and cohesive energy calculations from these models show that formation of these COFs is thermodynamically favorable and the resulting materials are stable. The cross-linked COF with HFG was synthesized and characterized with Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), thermogravimetric analysis with differential scanning calorimetry (TGA-DSC), and water contact angles. Additionally, these frameworks were fabricated into membranes for permeance testing. The experimental data supports the presence of cross-linking and demonstrates that varying the amount of HFG used in the reaction does not change the amount of cross-linking present. Computational models indicate that varying the cross-linking concentration has a negligible effect on stability and less cross-linking still results in stable materials. This work sheds light on the nature of the cross-linking in these 2D-COFs and their application in membrane technologies.
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