Understanding the interface compatibility of MIL-53 filled PEBA mixed matrix membrane using molecular simulation |
Authors: Li Shenhui,Mao Heng ,Xu Lihao ,Shi Yingxian ,Zhao Zhiping |
Units: Beijing Institute of Technology, School of Chemistry and Chemical Engineering, Beijing102488,China |
KeyWords: mixed matrix membrane; interfacial compatibility; molecular dynamics; MIL-53; PEBA; |
ClassificationCode:TQ028.8 |
year,volume(issue):pagination: 2022,42(4):22-32 |
Abstract: |
The interfacial compatibility of the mixed matrix is ??one of the key factors determining the separation performance of the mixed matrix membrane. Existing experimental methods cannot visualize the interfacial interactions between mixed matrices and polymer at the molecular level. This work using molecular dynamics study the effect of molecular weight on the structure of PEBA matrix, such as density and XRD. Those results were similar with the relevant data in the reference, indicating the suitable of the force field parameters. Subsequently, The swelling of PEBA in furfural, water and furfural/water mixed solution was calculated. The swelling results of the PEBA matrix molecular model in different solutions are consistent with the experimental results, indicating the suitable of the model and method. Finally, interface compatibility between PEBA matrix and MIL-53 was studied. Through the visual analysis of the interface between MIL-53 with different pore sizes and PEBA, the results show that PEBA does not form interface defects with either large-pore or narrow-hole MIL-53, indicating Good interface compatibility between MIL-53 and PEBA. In addition, when the large pore MIL-53 is in contact with PEBA, the PEBA molecular chain will enter the pores of MIL-53. When MIL-53 with narrow pores was in contact with PEBA, PEBA only stayed on the surface of MIL-53 and could not enter the pores of MIL-53, suggesting that the respiration effect of MIL-53 would affect the separation performance of the mixed matrix membrane |
Funds: |
国家自然科学基金重点项目(No. 21736001) |
AuthorIntro: |
李申辉(1995-),男,湖北黄石人,博士研究生,从事渗透汽化膜相关的分子模拟研究,E-mail:edwardlimit@163.com |
Reference: |
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