分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO2/N2分离机理

doi:10.11949/0438-1157.20241220

化工学报 ›› 2025, Vol. 76 ›› Issue (5): 2348-2357.DOI: 10.11949/0438-1157.20241220

分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO₂/N₂分离机理

李紫鹃(), 谭晓艳, 吴永盛, 杨陈怡, 陈红, 毕小刚, 刘捷(), 喻发全()

武汉工程大学化工与制药学院，绿色化工过程教育部重点实验室，新型反应器与绿色化学工艺湖北省重点实验室，湖北省高端精细化学品工程技术研究中心，湖北武汉 430205

收稿日期:2024-10-31 修回日期:2024-12-03 出版日期:2025-05-25 发布日期:2025-06-13
通讯作者: 刘捷,喻发全
作者简介:李紫鹃（2002—），女，硕士研究生，zijuan_wit@163.com
基金资助:
国家自然科学基金项目(22078251);武汉工程大学研究生教育创新基金项目(CX2024272)

Molecular simulation study on CO₂/N₂ separation via 3D-contorted catalytic arene-norbornene annulation polymer membrane

Zijuan LI(), Xiaoyan TAN, Yongsheng WU, Chenyi YANG, Hong CHEN, Xiaogang BI, Jie LIU(), Faquan YU()

School of Chemical Engineering and Pharmacy, Key Laboratory of Green Chemical Engineering Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, Wuhan Institute of Technology, Wuhan 430205，Hubei，China

Received:2024-10-31 Revised:2024-12-03 Online:2025-05-25 Published:2025-06-13
Contact: Jie LIU, Faquan YU

摘要/Abstract

摘要：

膜分离技术是一种高效、节能的CO₂分离技术。固有微孔梯形聚合物因其高孔隙率、高选择性、结构稳定等优点被视作CO₂分离技术的优势材料。通过分子动力学模拟方法构建了三维扭曲催化芳烃-降冰片烯环化（CANAL）梯形聚合物膜（CANAL-Me-S5F膜）对CO₂/N₂混合气体的吸附和渗透模型，并对其CO₂/N₂分离性能进行研究。为了充分考虑聚合物链的柔性特征，在计算过程中，聚合物膜的大部分结构保持自由运动状态。结果表明，CO₂在CANAL-Me-S5F膜中的吸附量（4.00 mmol/g）明显大于N₂（0.30 mmol/g），这是由CANAL-Me-S5F与CO₂分子之间更强的相互吸引作用决定的。CANAL-Me-S5F膜中CO₂和N₂的渗透率分别为22546.09 Barrer和1094.01 Barrer，渗透选择性 $α P (C O 2 / N 2)$ 为20.61，该渗透选择性与已报道的实验数值十分吻合。CANAL-Me-S5F膜对CO₂分子呈现出较高的渗透选择性，主要是由CO₂在膜材料中的高溶解度（即优先吸附）主导的。研究结果可从微观层面为新型气体分离聚合物膜的设计与开发提供理论支撑。

关键词: 固有梯形聚合物, CO₂/N₂分离, 膜, 分离, 分子模拟

Abstract:

Membrane separation is an efficient and energy-saving CO₂ separation technology. Intrinsic microporous ladder polymers are regarded as the superior materials for CO₂ separation technology due to their high porosity, high selectivity and stable structure. In this work, based on molecular dynamics simulation, a 3D-contorted CANAL ladder polymer membrane (named CANAL-Me-S5F membrane) is constructed, and the sorption as well as permeation performance of CO₂/N₂ mixture are investigated. To fully consider the flexibility of polymer membrane, most polymer chains can freely move during the simulation. The results show that the adsorption quantity of CO₂ in the membrane (4.00 mmol/g) is significantly larger than that of N₂(0.30 mmol/g), which is mainly caused by the stronger interaction between CO₂ and membrane. The permeabilities of CO₂ and N₂ through the CANAL-Me-S5F membrane are 22546.09 Barrer and 1094.01 Barrer, respectively. The permselectivity $α P (C O 2 / N 2)$ (20.61) is in good agreement with reported experiment. The CANAL-Me-S5F membrane exhibits high permeability selectivity for CO₂ molecules, mainly due to the high solubility (i.e., preferential adsorption) of CO₂ in the membrane material. The research results provide theoretical support for the design and development of new polymer membranes for gas separati on.

Key words: ladder polymers of intrinsic microporosity, CO₂/N₂separation, membrane, separation, molecular simulation

中图分类号:

TQ 028.8

李紫鹃, 谭晓艳, 吴永盛, 杨陈怡, 陈红, 毕小刚, 刘捷, 喻发全. 分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO₂/N₂分离机理[J]. 化工学报, 2025, 76(5): 2348-2357.

Zijuan LI, Xiaoyan TAN, Yongsheng WU, Chenyi YANG, Hong CHEN, Xiaogang BI, Jie LIU, Faquan YU. Molecular simulation study on CO₂/N₂ separation via 3D-contorted catalytic arene-norbornene annulation polymer membrane[J]. CIESC Journal, 2025, 76(5): 2348-2357.

图/表 9

图1 CANAL-Me-S5F聚合物的结构（a）以及CO2/N2混合气体的吸附过程（b）和渗透过程（c）（膜中的紫色区域是CANAL-Me-S5F聚合物膜的位置约束层）

Fig.1 Structure of CANAL-Me-S5F polymer （a） and sorption （b） and permeation（c） processes of CO2/N2 mixture （purple area in membrane refers to restrained layer）

图2 吸附过程中CANAL-Me-S5F膜内气体吸附量随时间的变化

Fig.2 Variation of gas adsorption capacity in CANAL-Me-S5F membrane with time during adsorption process

表1 CANAL-Me-S5F膜的气体分离性能

Table 1 Results of gas separation through CANAL-Me-S5F membrane

参数	气体	模拟值	现有文献结果 ^[23]
S/（mmol/g）	CO₂	4.00	—
S/（mmol/g）	N₂	0.30	—
$α S (C O 2 / N 2)$		13.33	—
P/Barrer	CO₂	22546.09	4000±100
P/Barrer	N₂	1094.01	220±8
$α P (C O 2 / N 2)$		20.61	18

表1 CANAL-Me-S5F膜的气体分离性能

Table 1 Results of gas separation through CANAL-Me-S5F membrane

参数	气体	模拟值	现有文献结果 ^[23]
S/（mmol/g）	CO₂	4.00	—
S/（mmol/g）	N₂	0.30	—
$α S (C O 2 / N 2)$		13.33	—
P/Barrer	CO₂	22546.09	4000±100
P/Barrer	N₂	1094.01	220±8
$α P (C O 2 / N 2)$		20.61	18

图3 气体分子与聚合物膜之间的相互作用能

Fig.3 Interaction energies between gas molecules and polymeric membrane

图4 CANAL-Me-S5F聚合物原子周围CO2分子和N2分子的径向分布函数

Fig.4 Radial distribution function of CO2 and N2 molecules around atoms of CANAL-Me-S5F polymer

图5 气体吸附前后CANAL-Me-S5F膜的自由体积

Fig.5 Free volumes for dense membrane and membranes after gas sorption

图6 渗透过程中吸附在CANAL-Me-S5F膜内和渗透过CANAL-Me-S5F膜的气体分子数随时间的变化

Fig.6 Variation of number of gas molecules sorbed in CANAL-Me-S5F membrane and permeated through CANAL-Me-S5F membrane versus time during permeation

图7 CO2和N2在吸附过程（a）和渗透过程（b）中沿z方向的密度分布（膜位于两条虚线之间）

Fig.7 Density profiles of CO2 and N2 along z direction during sorption （a） and permeation （b） processes （membrane is between the two dashed lines）

图8 气体分子在CANAL-Me-S5F膜中沿z方向的均方根位移（MSD z ）

Fig.8 Mean-squared displacements of gas molecules in membranes along z direction

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分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO₂/N₂分离机理

Molecular simulation study on CO₂/N₂ separation via 3D-contorted catalytic arene-norbornene annulation polymer membrane

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