基于GCMC分子模拟的ZIFs拓扑结构对C3H8/C3H6吸附分离性能的影响

冯芳蕊; 黄俊虎; 李旭飞; 徐文龙; 程家华; 郑泳茵; 黄维秋

doi:10.12434/j.issn.2097-2547.20250410

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基于GCMC分子模拟的ZIFs拓扑结构对C₃H₈/C₃H₆吸附分离性能的影响

更新时间：2026-04-17

- 基于GCMC分子模拟的ZIFs拓扑结构对C₃H₈/C₃H₆吸附分离性能的影响
- Effect of ZIF topology on C₃H₈/C₃H₆ adsorption and separation performance based on GCMC molecular simulation
- 低碳化学与化工 2026: 1-9.
- 作者机构：
  
  1.常州大学油气与新能源储运技术省高校重点实验室，江苏常州 213164
  2.常州一烃环保科技有限公司，江苏常州 213164
  3.中国石油天然气股份有限公司长庆油田分公司第二采油厂，甘肃庆阳 745100
  4.中国石油天然气股份有限公司长庆油田分公司油气工艺研究院，陕西西安 710018
- 作者简介：
  
  冯芳蕊（2001—），硕士研究生，研究方向为MOFs的分子模拟，E-mail：s23040857058@smail.cczu.edu.cn。
  黄维秋（1965—），博士，教授，研究方向为新型功能材料及其在有机废气治理中的应用，E-mail：hwq213@cczu.edu.cn。
- 基金信息：
  
  国家自然科学基金(52174058;52504058);江苏省研究生科研与实践创新计划(SJCX25_1704)
- DOI：10.12434/j.issn.2097-2547.20250410
  中图分类号： TQ028
- 收稿：2025-10-22，
  
  修回：2025-11-22，
  
  网络首发：2026-04-16，
- 稿件说明：
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冯芳蕊,黄俊虎,李旭飞等.基于GCMC分子模拟的ZIFs拓扑结构对C₃H₈/C₃H₆吸附分离性能的影响[J].低碳化学与化工,

FENG Fangrui,HUANG Junhu,LI Xufei,et al.Effect of ZIF topology on C₃H₈/C₃H₆ adsorption and separation performance based on GCMC molecular simulation[J].Low-Carbon Chemistry and Chemical Engineering,
冯芳蕊,黄俊虎,李旭飞等.基于GCMC分子模拟的ZIFs拓扑结构对C₃H₈/C₃H₆吸附分离性能的影响[J].低碳化学与化工, DOI：10.12434/j.issn.2097-2547.20250410.

FENG Fangrui,HUANG Junhu,LI Xufei,et al.Effect of ZIF topology on C₃H₈/C₃H₆ adsorption and separation performance based on GCMC molecular simulation[J].Low-Carbon Chemistry and Chemical Engineering, DOI：10.12434/j.issn.2097-2547.20250410.

摘要

丙烯（C

）是石油化工行业重要的烯烃原料，其生产过程中会产生丙烷（C

）等杂质，降低产品纯度，因此需对C

进行精细化分离。沸石咪唑酯骨架材料（ZIFs）作为金属有机框架材料（MOFs）的一个分支，因孔结构可调、稳定性优异等特性成为气体分离领域的候选材料之一。ZIFs多样的拓扑结构对气体吸附分离具有显著影响。选择不同拓扑结构的ZIFs（ZIF-2、ZIF-3、ZIF-6、ZIF-8和ZIF-10），基于巨正则蒙特卡洛（GCMC）分子模拟方法，分析了拓扑结构对其C

（50/50，体积比）吸附分离性能的影响。结果表明，拓扑结构影响ZIFs孔结构，进而影响孔环境、亲和力和流固相互作用，导致吸附量、吸附热、阈值压力和C

分离选择性等产生变化。BCT型ZIF-2的超微孔导致气

体分子与孔壁的相互作用较强，低压（

50 kPa）下C

分离选择性最高（50 kPa时为≤1.40），适用于低压下小规模分离。MER型ZIF-10的大孔径和三维通道导致高压（≥ 100 kPa）下形成多层吸附，气体分子间相互作用力和气体分子与孔壁间相互作用力产生协同作用，C

吸附量和C

分离选择性均最高（100 kPa时分别为8.33 mmol/g和1.34），适用于高压下大规模分离。SOD型ZIF-8受孔结构和吸附亲和力的双重限制，C

分离选择性最低。本研究可为ZIFs定向设计及C

分离优化提供参考。

Abstract

Propylene (C

) is an important olefin feedstock in the petrochemical industry. During its production process

impurities such as propane (C

) are generated

which reduce the product purity. Therefore

it is necessary to carry out precise separation of C

. Zeolitic imidazolate framework materials (ZIFs)

as a branch of metal-organic frameworks (MOFs)

have become one of the candidate materials in the field of gas separation due to their tunable pore structures and excellent stability. The diverse topological structures of ZIFs have a significant influence on gas adsorption and separation. Different ZIFs with various topological structures (ZIF-2

ZIF-3

ZIF-6

ZIF-8 and ZIF-10) were selected

and the effect of topology on the adsorption and separation performance of C

(50/50

volume ratio) was analyzed based on the Grand Canonical Monte Carlo (GCMC) simulation method. The results show that the topological structure affects the pore structure of ZIFs

which in turn influences the pore environment

affinity and fluid-solid interactions

resulting in changes in adsorption capacity

adsorption heat

threshold pressure and C

separation selectivity. The ultra-micropores of ZIF-2 with BCT topology lead to strong interactions between gas molecules and pore walls

resulting

in the highest C

separation selectivity (1.40 at 50 kPa) under low pressure (≤ 50 kPa)

making it suitable for small-scale separation under low pressure. ZIF-10 with MER topology

due to its large pore size and three-dimensional channels

forms multilayer adsorption under high pressure (≥ 100 kPa). The interactions between gas molecules and between gas molecules and pore walls exhibit a synergistic effect

resulting in the highest C

adsorption capacity and C

separation selectivity (8.33 mmol/g and 1.34 at 100 kPa)

making it suitable for large-scale separation under high pressure. ZIF-8 with SOD topology has the lowest C

separation selectivity due to the dual limitations of pore structure and adsorption affinity. This study can provide a reference for the directional design of ZIFs and the optimization of C

separation.

关键词

Keywords

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