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[1]张 蓉,尹志坚,温博演,等.吸附分离CO2气体混合物的功能化多孔液体设计[J].武汉工程大学学报,2025,47(05):487-496.[doi:10.19843/j.cnki.CN42-1779/TQ.202304014]
　ZHANG Rong,YIN Zhijian,WEN Boyan,et al.Design of functionalized porous liquids for adsorptive separation of CO2 gas mixtures[J].Journal of Wuhan Institute of Technology,2025,47(05):487-496.[doi:10.19843/j.cnki.CN42-1779/TQ.202304014]
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吸附分离CO2气体混合物的功能化多孔液体设计
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
47
期数:
2025年05期
页码:
487-496
栏目:
现代大化工
出版日期:
2025-10-31

文章信息/Info

Title:
Design of functionalized porous liquids for adsorptive separation of CO2 gas mixtures
文章编号:
1674 - 2869（2025）05 - 0487 - 10
作者:
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（武汉工程大学），
新型反应器与绿色化工技术湖北省重点实验室（武汉工程大学），湖北 武汉 430205
Author(s):
School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology; Key Laboratory of Green Chemical Engineering Process of Ministry of Education (Wuhan Institute of Technology); Hubei key Laboratory of Novel Reactor and Green Chemical Technology (Wuhan Institute of Technology), Wuhan 430205, China
关键词:
Keywords:
分类号:
TB383
DOI:
10.19843/j.cnki.CN42-1779/TQ.202304014
文献标志码:
A
摘要:
多孔液体是一种新型的具有流动性的多孔材料，广泛应用于气体储存和分离等领域。使用分子动力学模拟，设计了27种功能化多孔液体来吸附纯气体并分离CO2/N2和CO2/CH4二元混合气体。对于纯气体，27个有机笼型分子内部或周围的CO2存储量大于N2和CH4的存储量。CO2出现在核心区域的概率很高。LJ-气体势能在总相互作用势能中起重要作用，且LJ-CO2势能高于N2和CH4。对于二元混合气体，LJ-CO2势能，核心区或笼区CO2的储气量高于氮气或CH4。含B2:C4-β的多孔液体对两种混合气体中的CO2具有较好的选择性。经统计分析和数据拟合，有机笼型分子对CO2的选择性与LJ-CO2势能呈正相关。
Abstract:
Porous liquids (PLs) represent a novel class of flowable porous materials with broad applications in gas storage and separation. Twenty-seven types of functionalized porous liquids were designed and evaluated via molecular dynamics (MD) simulations for adsorbing pure gases (CO2, N2, CH4) and separating CO2/N2 and CO2/CH4 binary gas mixtures. For pure gases, the cumulation of CO2 inside or around the organic cage molecules was greater than that of N2 and CH4. CO2 exhibited a high probability of presence within the core region of the cages. The Lennard-Jones (LJ) interaction potential between the cage and gas played a major role in the total interaction energy, with the LJ cage-CO2 interaction potential being higher than that of N2 and CH4. In binary gas mixtures, both the LJ cage-CO2 interaction and the storage capacity of CO2 in the core or cage regions exceeded those of N2 or CH4. The porous liquid containing B2:C4-b showed high selectivity towards CO2 in both mixtures. Statistical analysis and data fitting confirmed a positive correlation between the selectivity of the cage molecules for CO2 and the LJ cage-CO2 interaction potential.

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备注/Memo

备注/Memo:
收稿日期：2023-04-08
基金项目：国家自然科学基金（52000084）
作者简介：张 蓉，硕士研究生。Email：2317368474@qq.com
*通信作者：杨 犁，博士，教授。Email：liyang@wit.edu.cn
引文格式：张蓉,尹志坚,温博演，等. 吸附分离CO2气体混合物的功能化多孔液体设计［J］. 武汉工程大学学报，2025，47（5）：487-496.
更新日期/Last Update: 2025-11-03