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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：

[1] Loh C H, Zhang Y, Goh S W, et al. Composite hollow fiber membranes with different poly (dimethylsiloxane) intrusions into substrate for phenol removal via extractive membrane bioreactor[J]. J Membr Sci， 2016, 500: 236–244.
[2] Mohammadi T, Kazemi P. Taguchi optimization approach for phenolic wastewater treatment by vacuum membrane distillation[J]. Desalin Water Treat, 2014, 52: 1341-1349.
[3] Li W Q, Fernández C M, et al. Supported ionic liquid membranes for the separation of methanol/dimethyl carbonate mixtures by pervaporation[J]. J Membr Sci, 2020, 598: 117790.
[4] Baker R W. Membrane Technology and Applications[M]. New Jersey: Wiley, 2012：394-396.
[5] Liu C L, Ding C, Hao X G, et al. Molecular dynamics simulation and experimental investigation of furfural separation from aqueous solutions via PEBA-2533 membranes[J]. Sep Purif Technol, 2018, 207: 42-50.
[6] Wang H Y, Liu C L, Xu Q, et al. Swelling mechanism of PEBA-2533 membrane for pervaporation separation of high boiling point organic compounds: Experiment and molecular dynamics simulation[J]. Sep Purif. Technol, 2020, 245: 116851.
[7] Park H B, Kamcev J, Robeson L M, et al. Maximizing the right stuff: The trade-off between membrane permeability and selectivity[J]. Science, 2017, 1137: 16.
[8] Si Z H, Cai D, Li S F, et al. Carbonized ZIF-8 incorporated mixed matrix membrane for stable ABE recovery from fermentation broth[J]. J Membr Sci, 2019, 579: 309-317.
[9] Liu X L, Li Y S, Zhu G Q, et al. An Organophilic Pervaporation Membrane Derived from Metal– Organic Framework Nanoparticles for Efficient Recovery of BioAlcohols[J]. Angew. Chem. Int. Ed, 2011, 50: 10636-10639.
[10] Deng Y H, Chen J T, Chang C H, et al. ADrying-free,water-based process for fabricating mixed-matrix membranes with outstandingpervaporationperformance[J]. Angew Chem Int Ed, 2016, 55: 12793-12796.
[11] Fan H W, Shi Q, Yan H, et al. Simultaneous spray self-assembly of highly loaded ZIF-8–PDMS nanohybrid membranes exhibiting exceptionally high biobutanolpermselective pervaporation[J]. Angew. Chem. Int. Ed, 2014, 53: 5578-5582.
[12] He C T, Jiang L, Ye Z M, et al. Exceptional Hydrophobicity of a Large-Pore Metal−Organic Zeolite[J]. J Am Chem Soc， 2015, 137: 7217-7223.
[13] Chanut N, Ghoufi A, Coulet M V, et al. Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure[J]. Nat Commun, 2020, 11: 1216.
[14] Ma L, Svec F, Lv Y Q, et al. Engineering of the filler/polymer interface in metal–organic framework-based mixed-matrix membranes to enhance gas separation[J]. Chem Asian J, 2019, 14: 3502-3514.
[15] Mao H , Li S H, Zhang A S, et al. Furfural separation from aqueous solution by pervaporation membrane mixed with metal organic framework MIL-53(Al) synthesized via high efficiency solvent-controlled microwave[J]. Sep Purif Technol, 2021, 272: 118813.
[16] Camp J S, Sholl D S, Transition state theory methods to measure diffusion in flexible nanoporous materials: Application to a porous organic cage crystal[J]. J Phys Chem C，. 2016, 120: 1110-1120.
[17] Ortiz G, Chaplais G, Paillaud J L, et al. New insights into the hydrogen bond network in Al-MIL-53 and GaMIL-5[J]. J Phys Chem C, 2014, 118: 22021−22029.
[18] Seoane B, Sorribas S, Mayoral Á, et al. Real-time monitoring of breathing of MIL-53(Al) by environmental SEM[J]. Micropor Mesopor Mater, 2015, 203: 17-23.
[19] Spoel D V , Lindahl E, Hess B, et al. GROMACS: fast, flexible, and free[J]. J Comput Chem, 2005, 26: 1701-1718.
[20] Jorgensen W L, Maxwell D S, Rives J T. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids[J]. J Am. Chem Soc, 1996, 118: 11225-11236.
[21] Rappe A K, Casewit C J, Colwell K S, et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations[J]. J Am Chem Soc, 1992, 114: 10024-10035.
[22] Hamon L, Llewellyn P L, Devic T, et al. Co-adsorption and Separation of CO2-CH4 Mixtures in the Highly Flexible MIL-53(Cr) MOF[J]. J Am Chem Soc, 2009, 131: 17490-17499.
[23] Jorgensen W L, Chandrasekhar J, Madura J D, Comparison of simple potential functions for simulating liquid water[J]. J Chem Phys, 1983,79: 926.
[24] Shi Q, Zhang K, Lu R F, et al. Water desalination and biofuel dehydration through a thin membrane of polymer of intrinsic microporosity: Atomistic simulation study[J]. J Membr. Sci, 2018, 545: 49-56.
[25] Liu J, Xu Q S, Jiang J W. A molecular simulation protocol for swelling and organic solvent nanofiltration of polymer membranes[J]. J Membr. Sci, 2019, 573: 639-646.
[26] Chang K S, Chung Y C, Yang T H, et al. Free volume and alcohol transport properties of PDMS membranes: Insights of nano-structure and interfacial affinity from molecular modeling[J]. J Membr Sci, 2012, 417: 119-130.
[27] Bondar V I, Freeman B D, Pinnau I. Gas sorption and characterization of poly(ether-b-amide) segmented block copolymers[J]. J Poly Sci: Part B: Poly. Phys, 1999, 37: 2463-2475.
[28] Willems T F, Rycroft C H, Kazi M, et al. Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials[J]. Micropor Mesopor Mater, 2012, 149: 134-141.
[29] Yildirim A E, Hilmioglu N D, Tulbentci S. Separation of benzene/cyclohexane mixtures by pervaporation using PEBA membranes[J]. Desalination, 2008, 219: 14-25.
[30] Wei W, Liu J, Jiang J W. Atomistic simulation study of polyarylate/zeolitic-imidazolate framework mixed-matrix membranes for water desalination[J]. ACS Appl Nano Mater, 2020, 3: 10022-10031.

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