Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8
文献类型：期刊论文
| 作者 | Yu, Tianhao1,2; Cai, Qiong1; Lian, Guoping1; Liu, Lei2,3 |
| 刊名 | JOURNAL OF MEMBRANE SCIENCE
 |
| 出版日期 | 2022-02-15 |
| 卷号 | 644页码:7 |
| 关键词 | Metal-organic frameworks Ionic liquids Molecular dynamics simulations CO(2 )separation |
| ISSN号 | 0376-7388 |
| DOI | 10.1016/j.memsci.2021.120117 |
| 英文摘要 | The utilisation of ZIF-8 membrane with encapsulated ionic liquids (IL@ZIF-8 composite membrane) has been demonstrated as one of the most efficient approaches for CO2/CH4 separation. However, compared to pure ZIF-8 membrane, the mechanisms behind the CO2/CH4 selectivity enhancement caused by the encapsulation of ILs still remain indistinct. Here, molecular dynamics (MD) simulations have been performed to investigate the separation and diffusion of gas molecules in the IL@ZIF-8. The simulated results show that the selectivity enhancement is because the adsorbed CO2/CH4 ratio has been increased when ILs are encapsulated into ZIF-8. Detailed analysis indicates that the diffusion of CO2/CH4 molecules follows three different pathways of the hexagonal microstructure of IL@ZIF-8 composite, of which the route to the nearest composite cells (route I) has the highest possibility, and gives the smallest mean diffusion displacement. Lastly, the effect of CO2/CH4 & nbsp;ratio in the initial gas mixture has been explored, and we found that CO2/CH4 selectivity is related to the concentration of CO2, where three regions with different slopes have been classified. |
| WOS关键词 | METAL-ORGANIC FRAMEWORKS ; CO2 CAPTURE ; CARBON-DIOXIDE ; FORCE-FIELD ; MEMBRANE CONTACTOR ; IGCC PLANT ; DIFFUSION ; FLEXIBILITY ; ADSORPTION ; CHALLENGES |
| WOS研究方向 | Engineering ; Polymer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000788563300002 |
| 出版者 | ELSEVIER |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/53115]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Cai, Qiong; Liu, Lei |
| 作者单位 | 1.Univ Surrey, Dept Chem Proc Engn, Guildford GU2 7XH, Surrey, England 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100049, Peoples R China 3.Wuhan Text Univ, Sch Chem & Chem Engn, Wuhan 430200, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Tianhao,Cai, Qiong,Lian, Guoping,et al. Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8[J]. JOURNAL OF MEMBRANE SCIENCE,2022,644:7. |
| APA | Yu, Tianhao,Cai, Qiong,Lian, Guoping,&Liu, Lei.(2022).Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8.JOURNAL OF MEMBRANE SCIENCE,644,7. |
| MLA | Yu, Tianhao,et al."Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8".JOURNAL OF MEMBRANE SCIENCE 644(2022):7. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。