离子液体负载错位COF膜分离CO<sub>2</sub>/CH<sub>4</sub>性能与微观机理

张晓春; 王齐鑫; 巫瑞垚; 吕雨乐; 郭艳东; 董海峰

doi:10.11949/0438-1157.20260457

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离子液体负载错位COF膜分离CO₂/CH₄性能与微观机理

热力学 | 更新时间：2026-07-15

- 离子液体负载错位COF膜分离CO₂/CH₄性能与微观机理
- Performance and micromechanism of CO₂/CH₄ separation by ionic liquid-supported misaligned COF membranes
- 化工学报 2026年
- 作者机构：
  
  1.中国科学院过程工程研究所，固态电池及储能过程北京市重点实验室，北京100190
  2.惠州市绿色能源与新材料研究院，广东惠州516081
  3.渤海大学数学科学学院，辽宁锦州121013
  4.沈阳化工大学化学工程学院，辽宁沈阳110142
  5.淮安大学化学工程学院，江苏淮安223003
- 作者简介：
  
  张晓春(1980—)，女，博士，副研究员，xchzhang@ipe.ac.cn
- 基金信息：
  
  国家自然科学基金项目(22278399);北京市自然科学基金项目(2262034)
- DOI：10.11949/0438-1157.20260457
  中图分类号： TQ 028.8
- 收稿：2026-04-01，
  
  修回：2026-07-09，
  
  录用：2026-07-15，
- 稿件说明：
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张晓春, 王齐鑫, 巫瑞垚, 等. 离子液体负载错位COF膜分离CO₂/CH₄性能与微观机理[J/OL]. 化工学报, 2026. DOI: 10.11949/0438-1157.20260457.

ZHANG Xiaochun, WANG Qixin, WU Ruiyao, et al. Performance and micromechanism of CO₂/CH₄ separation by ionic liquid-supported misaligned COF membranes[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260457.
张晓春, 王齐鑫, 巫瑞垚, 等. 离子液体负载错位COF膜分离CO₂/CH₄性能与微观机理[J/OL]. 化工学报, 2026. DOI: 10.11949/0438-1157.20260457. DOI：

ZHANG Xiaochun, WANG Qixin, WU Ruiyao, et al. Performance and micromechanism of CO₂/CH₄ separation by ionic liquid-supported misaligned COF membranes[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260457. DOI：

摘要

COF膜用于气体分离潜力大，但多数孔道尺寸较大，难以分离动力学直径相近的气体。本研究采用分子动力学模拟方法设计了离子液体负载双层错位COF膜分离CO

/CH

。研究发现在[Bmim

]

[TF

]

-错位COF膜中，CO

渗透率为6.47×10

GPU，CO

/CH

选择性为21.57。通过对比三种不同阴离子（[TF

]

⁻、[BF

]

⁻和[SCN

]

⁻）分离性能，表明[Bmim

]

[TF

]

-COF膜分离性能最佳。离子液体在COF膜表面分布结果表明，COF错位后孔道面积减小，离子液体分布更均匀，阳离子和阴离子主要平行于COF表面。通过计算体系相互作用能和径向分布函数发现，COF减弱阳离子和阴离子间的相互作用，促进了离子液体层中气体的传输。离子液体和COF对气体亲和性的差异以及孔道尺寸的减小是CO

/CH

高效分离的主要原因。

Abstract

Covalent organic framework (COF) membranes hold great potential for gas separation. However

most of their pores have large sizes

making it difficult to separate gases with similar kinetic diameters. In this study

molecular dynamics simulations were employed to design an ionic liquid-supported bilayer staggered COF membrane for CO

/CH

separation. The results show that the [Bmim

]

[TF

]

-based misaligned COF membrane achieves a CO

permeance of 6.47 × 10

GPU and a CO

/CH

selectivity of 21.57. A comparison of three different anions ([TF

]

[BF

]

and [SCN

]

) reveals that the [Bmim

]

[TF

]

-COF membrane exhibits the best separation performance. Analysis of ionic liquid distribution on the COF surface indicates that the misalignment reduces the pore area

leading to a more uniform distribution of the ionic liquid

with cations and anions predominantly oriented parallel to the COF surface. Calculation of the interaction energy and radial distribution function reveals that the COF weakens the cation-anion interactions

thereby facilitating gas transport within the ionic liquid layer. The combined effects of the differential affinity of the ionic liquid and COF toward gases

along with the reduced pore size

are identified as the key factors contributing to the high separation of CO

/CH

关键词

Keywords

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离子液体负载错位COF膜分离CO2/CH4性能与微观机理

Performance and micromechanism of CO2/CH4 separation by ionic liquid-supported misaligned COF membranes

DOI：10.11949/0438-1157.20260457

摘要

Abstract

关键词

Keywords

references

离子液体负载错位COF膜分离CO₂/CH₄性能与微观机理

Performance and micromechanism of CO₂/CH₄ separation by ionic liquid-supported misaligned COF membranes