The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO2, CH4 and N2 gases by Molecular Dynamics Simulation method

doi:10.1016/j.cjche.2019.12.011

Abstract

Abstract: Nowadays, mixed matrix membranes (MMMs) have considered by many researchers to overcome the problems of polymeric membranes. In addition, molecular dynamics (MD) and Monte Carlo (MC) simulation Methods are suitable tools for studying transport properties and morphology in MMMs. For this purpose, in this study using material studio 2017 (MS) software, the transport properties of CO₂, CH₄ and N₂ in Pebax, Psf neat Pebax/Psf composite and Pebax/Psf composite filled with ZIF-90 particles have been investigated. By adding Psf to Pebax matrix, the selectivity of CO₂/CH₄ and CO₂/N₂ gases has significantly increased. In addition, adding ZIF-90 particles to the Pebax/Psf composite increased the permeability of CO₂, CH₄ and N₂ compared to neat and composite membranes. The morphological properties of the membranes, such as the fractional free volume (FFV), radial distribution function (RDF), glass transition temperature (T_G), X-ray diffraction (XRD) and equilibrium density have calculated and acceptable results have obtained.

Key words: Separation, Mixed Matrix Membranes, Molecular Dynamics, Monte Carlo, Pebax 1656/Psf, ZIF-90

摘要： Nowadays, mixed matrix membranes (MMMs) have considered by many researchers to overcome the problems of polymeric membranes. In addition, molecular dynamics (MD) and Monte Carlo (MC) simulation Methods are suitable tools for studying transport properties and morphology in MMMs. For this purpose, in this study using material studio 2017 (MS) software, the transport properties of CO₂, CH₄ and N₂ in Pebax, Psf neat Pebax/Psf composite and Pebax/Psf composite filled with ZIF-90 particles have been investigated. By adding Psf to Pebax matrix, the selectivity of CO₂/CH₄ and CO₂/N₂ gases has significantly increased. In addition, adding ZIF-90 particles to the Pebax/Psf composite increased the permeability of CO₂, CH₄ and N₂ compared to neat and composite membranes. The morphological properties of the membranes, such as the fractional free volume (FFV), radial distribution function (RDF), glass transition temperature (T_G), X-ray diffraction (XRD) and equilibrium density have calculated and acceptable results have obtained.

关键词: Separation, Mixed Matrix Membranes, Molecular Dynamics, Monte Carlo, Pebax 1656/Psf, ZIF-90

Ali Hatami, Iman Salahshoori, Niloufar Rashidi, Danial Nasirian. The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO₂, CH₄ and N₂ gases by Molecular Dynamics Simulation method[J]. Chinese Journal of Chemical Engineering, 2020, 28(9): 2267-2284.

References

[1] V. Martin-Gil, M.Z. Ahmad, R. Castro-Muñoz, V. Fila, Economic framework of membrane technologies for natural gas applications, Sep. Purif. Rev. (2018) 1-27.
[2] W.J. Koros, Membrane technology in the chemical industry, J. Membr. Sci. 194(2001) 277.
[3] I. Salahshoori, A. Hatami, A. Seyfaee, Investigation of experimental results and D-optimal design of hafnium ion extraction from aqueous system using emulsion liquid membrane technique, J. Iran. Chem. Soc. (2020) https://doi.org/10.1007/s13738-020-02007-9.
[4] I. Salahshoori, D. Nasirian, N. Rashidi, M.K. Hossain, A. Hatami, M. Hassanzadeganroudsari, The effect of silica nanoparticles on polysulfone-polyethylene glycol (PSF/PEG) composite membrane on gas separation and rheological properties of nanocomposites, Polym. Bull. (2020) https://doi.org/10.1007/s00289-020-03255-8.
[5] D. Nasirian, I. Salahshoori, M. Sadeghi, N. Rashidi, M. Hassanzadeganroudsari, Investigation of the gas permeability properties from polysulfone/polyethylene glycol composite membrane, Polym. Bull. (2019) https://doi.org/10.1007/s00289-019-03031-3.
[6] P.S. Goh, A.F. Ismail, S.M. Sanip, B.C. Ng, M. Aziz, Recent advances of inorganic fillers in mixed matrix membrane for gas separation, Sep. Purif. Technol. 81(2011) 243-264.
[7] S.R. Venna, M. Lartey, T. Li, A. Spore, S. Kumar, H.B. Nulwala, D.R. Luebke, N.L. Rosi, E. Albenze, Fabrication of MMMs with improved gas separation properties using externally-functionalized MOF particles, J. Mater. Chem. A 3(2015) 5014-5022.
[8] J. Ahmad, W.U. Rehman, K. Deshmukh, S.K. Basha, B. Ahamed, K. Chidambaram, Recent advances in poly (amide-B-ethylene) based membranes for carbon dioxide (CO₂) capture:A Review, Polym. Plast. Technol. Mater. 58(2019) 366-383.
[9] M. Farnam, H. Mukhtar, A. Shariff, A review on glassy polymeric membranes for gas separation, Appl. Mech. Mater. 625(2014) 701-703.
[10] Y. Yampolskii, Polymeric gas separation membranes, Macromolecules 45(2012) 3298-3311.
[11] X. Li, K. Maindan, P. Deria, Metal-organic frameworks-based electrocatalysis:Insight and future perspectives, comments on inorganic chemistry, 38, 2018166-209.
[12] B. Chen, Z. Yang, Y. Zhu, Y. Xia, Zeolitic imidazolate framework materials:Recent progress in synthesis and applications, J. Mater. Chem. A 2(2014) 16811-16831.
[13] B.R. Pimentel, A. Parulkar, E.k. Zhou, N.A. Brunelli, R.P. Lively, Zeolitic imidazolate frameworks:Next-generation materials for energy-efficient gas separations, ChemSusChem 7(2014) 3202-3240.
[14] T. Jose, Y. Hwang, D.W. Kim, M.I. Kim, D.W. Park, Functionalized zeolitic imidazolate framework F-ZIF-90 as efficient catalyst for the cycloaddition of carbon dioxide to allyl glycidyl ether, Catal. Today 245(2015) 61-67.
[15] M. Steinhauser, S. Hiermaier, A review of computational methods in materials science:Examples from shock-wave and polymer physics, Int. J. Mol. Sci. 10(2009) 5135-5216.
[16] M.J. Bojan, W.A. Steele, Chapter Four-Monte Carlo and Molecular Dynamics, in:E.J. Bottani, J.M.D. Tascón (Eds.), Adsorption by Carbons, Elsevier, Amsterdam 2008, pp. 77-101.
[17] L. Bouzid, S. Hiadsi, M.O. Bensaid, F.Z. Foudad, Molecular dynamics simulation studies of the miscibility and thermal properties of PMMA/PS polymer blend, Chin. J. Phys. 56(2018) 3012-3019.
[18] M. Asghari, M. Sheikh, M. Afsari, M. Dehghani, Molecular simulation and experimental investigation of temperature effect on chitosan-nanosilica supported mixed matrix membranes for dehydration of ethanol via pervaporation, J. Mol. Liq. 246(2017) 7-16.
[19] Y. Sun, L. Chen, L. Cui, Y. Zhang, X. Du, Molecular dynamics simulation of crosslinked epoxy resin and its interaction energy with graphene under two typical force fields, Comput. Mater. Sci. 143(2018) 240-247.
[20] Z. Gu, R. Yang, J. Yang, X. Qiu, R. Liu, Y. Liu, Z. Zhou, Y. Nie, Dynamic Monte Carlo simulations of effects of nanoparticle on polymer crystallization in polymer solutions, Comput. Mater. Sci. 147(2018) 217-226.
[21] P.Y. Yang, S.P. Ju, Y.C. Chuang, H.Y. Chen, Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions, Comput. Mater. Sci. 137(2017) 144-152.
[22] M. Eslami, S.J. Nikkhah, S.M. Hashemianzadeh, S.A.S. Sajadi, The compatibility of Tacrine molecule with poly(n-butylcyanoacrylate) and Chitosan as efficient carriers for drug delivery:A molecular dynamics study, Eur. J. Pharm. Sci. 82(2016) 79-85.
[23] C. Rungnim, T. Rungrotmongkol, S. Hannongbua, H. Okumura, Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube, J. Mol. Graph. Model. 39(2013) 183-192.
[24] K. Golzar, S. Amjad-Iranagh, M. Amani, H. Modarress, Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes, J. Membr. Sci. 451(2014) 117-134.
[25] A. Khosravanian, M. Dehghani, M. Pazirofteh, M. Asghari, A.H. Mohammadi, D. Shahsavari, Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites, Int. J. Hydrog. Energy 43(2018) 2803-2816.
[26] R.L. Harrison, Introduction to monte carlo simulation, AIP conference proceedings, AIP 2010, pp. 17-21.
[27] J.M. Haile, Molecular Dynamics Simulation, Wiley Professional Paperback Edition, Wiley & Sons, Inc., New York, 1997.
[28] J. Chen, K.N. Houk, Molecular modeling:Principles and applications by andrew R. Leach. Addison Wesley Longman Limited:Essex, England, 1996. 595 pp. ISBN 0-582-23933-8. $35, J. Chem. Inf. Comput. Sci. 38(1998) 939.
[29] A. Hospital, J.R. Goñi, M. Orozco, J.L. Gelpí, Molecular dynamics simulations:advances and applications, Adv. Appl. Bioinforma. Chem. 8(2015) 37-47.
[30] L. Martin, M.M. Bilek, A.S. Weiss, S. Kuyucak, Force fields for simulating the interaction of surfaces with biological molecules, Interface Focus 6(2016), 20150045.
[31] C. Gerstl, M. Brodeck, G.J. Schneider, Y. Su, J. Allgaier, A. Arbe, J. Colmenero, D. Richter, Short and intermediate range order in poly(alkylene oxide)s. A neutron diffraction and molecular dynamics simulation study, Macromolecules 45(2012) 7293-7303.
[32] A.R. Leach, A.R. Leach, Molecular Modelling:Principles and Applications, Pearson Education Li-mited, Upper Saddle River, 2001.
[33] Y. Yampoiskii, I. Pinnau, B. Freeman, Materials Science of Membranes for Gas and Vapor Separation, Wiley & Sons, Inc., New York, 2006.
[34] A. Car, C. Stropnik, W. Yave, K.-V. Peinemann, Pebax^®/polyethylene glycol blend thin film composite membranes for CO₂ separation:Performance with mixed gases, Sep. Purif. Technol. 62(1) (2008) 110-117.
[35] O. Karagiaridi, M. Lalonde, W. Bury, A.A. Sarjeant, O. Farha, J. Hupp, Opening ZIF-8:A catalytically active zeolitic imidazolate framework of sodalite topology with unsubstituted linkers, JACS 134(2012) 18790-18796.
[36] A. Phan, C.J. Doonan, F.J. Uribe-Romo, C.B. Knobler, M. O'Keeffe, O.M. Yaghi, Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks, Acc. Chem. Res. 43(2010) 58-67.
[37] Y.R. Chen, L.H. Chen, K.S. Chang, T.H. Chen, Y.F. Lin, K.L. Tung, Structural characteristics and transport behavior of triptycene-based PIMs membranes:A combination study using ab initio calculation and molecular simulations, J. Membr. Sci. 514(2016) 114-124.
[38] K. Golzar, H. Modarress, S. Amjad-Iranagh, Separation of gases by using pristine, composite and nanocomposite polymeric membranes:A molecular dynamics simulation study, J. Membr. Sci. 539(2017) 238-256.
[39] D.X. Li, B.L. Liu, Y.S. Liu, C.L. Chen, Predict the glass transition temperature of glycerol-water binary cryoprotectant by molecular dynamic simulation, Cryobiology 56(2008) 114-119.
[40] S. Ebnesajjad, Introduction to Plastics, in:E. Baur, K. Ruhrberg, W. Woishnis (Eds.), Chemical Resistance of Engineering Thermoplastics, William Andrew Publishing, Norwich, 2016.
[41] Y. Dai, X. Ruan, Z. Yan, K. Yang, M. Yu, H. Li, W. Zhao, G. He, Imidazole functionalized graphene oxide/PEBAX mixed matrix membranes for efficient CO₂ capture, Sep. Purif. Technol. 166(2016) 171-180.
[42] M.A. Tasdelen, S. Oran, Synthesis and characterization of polysulfone-based graft copolymer possessing quaternary ammonium salts via photoiniferter polymerization, J. Turk. Chem. Soc. Sect. A Chem. 5(1) (2017) 117-132.
[43] G. Choudalakis, A.D. Gotsis, Free volume and mass transport in polymer nanocomposites, Curr. Opin. Colloid Interface Sci. 17(2012) 132-140.
[44] S. Wang, X. Li, H. Wu, Z. Tian, Q. Xin, G. He, D. Peng, S. Chen, Y. Yin, Z. Jiang, Advances in high permeability polymer-based membrane materials for CO₂ separations, Energy Environ. Sci. 9(2016) 1863-1890.
[45] Y. Chen, Q.L. Liu, A.M. Zhu, Q.G. Zhang, J.Y. Wu, Molecular simulation of CO₂/CH₄ permeabilities in polyamide-imide isomers, J. Membr. Sci. 348(2010) 204-212.
[46] X. Wu, S. Wang, Self-guided molecular dynamics simulation for efficient conformational search, J. Phys. Chem. B 102(1998) 7238-7250.
[47] M. Amani, S. Amjad-Iranagh, K. Golzar, G.M.M. Sadeghi, H. Modarress, Study of nanostructure characterizations and gas separation properties of poly(urethane-urea)s membranes by molecular dynamics simulation, J. Membr. Sci. 462(2014) 28-41.
[48] M. Azizi, S.A. Mousavi, CO₂/H₂ separation using a highly permeable polyurethane membrane:Molecular dynamics simulation, J. Mol. Struct. 1100(2015) 401-414.
[49] J. Sacristan, C. Mijangos, Free volume analysis and transport mechanisms of PVC modified with fluorothiophenol compounds. A molecular simulation study, Macromolecules 43(2010) 7357-7367.
[50] H. Hu, X. Li, Z. Fang, N. Wei, Q. Li, Small-molecule gas sorption and diffusion in coal:Molecular simulation, Energy 35(2010) 2939-2944.
[51] J.G. Wijmans, R.W.J. Baker, The solution-diffusion model:A review, Journal of Membrane Science 107(1-2) (1995) 1-21.
[52] W.J. Koros, G.K. Fleming, S.M. Jordan, T.H. Kim, H.H. Hoehn, Polymeric membrane materials for solution-diffusion based permeation separations, Prog. Polym. Sci. 13(1988) 339-401.
[53] H.G. Katzgraber, Introduction to Monte Carlo Methods, arXiv preprint arXiv:0905.16292009.
[54] L.Schwiebert,E.Hailat,K.Rushaidat,J.Mick,J.Potoff, An Efficient Cell List Implementation for Monte Carlo Simulation on GPUs, arXiv preprint arXiv:1408.37642014.
[55] G. Dong, H. Li, V. Chen, Challenges and opportunities for mixed-matrix membranes for gas separation, J. Mater. Chem. A 1(2013) 4610-4630.
[56] O. Agboola, E.R. Sadiku, T. Mokrani, Chapter 6-Nanomembrane Materials Based on Polymer Blends, in:S. Thomas, R. Shanks, S. Chandrasekharakurup (Eds.), Design and Applications of Nanostructured Polymer Blends and Nanocomposite Systems, William Andrew Publishing, Boston 2016, pp. 101-123.
[57] S. Sridhar, S. Bee, S.K. Bhargava, Membrane-based gas separation:principle, applications and future potential, Chem. Eng. Dig. (2014) 1-25.
[58] R. Rea, S. Ligi, M. Christian, V. Morandi, M. Giacinti Baschetti, M. De Angelis, Permeability and selectivity of ppo/graphene composites as mixed matrix membranes for CO₂ capture and gas separation, Polymers 10(2018) 129-147.
[59] H.B.T. Jeazet, C. Staudt, C. Janiak, Metal-organic frameworks in mixed-matrix membranes for gas separation, Dalton Trans. 41(2012) 14003-14027.
[60] R. Murali, S. Sridhar, T. Sankarshana, Y.V.L. Ravikumar, Gas Permeation Behavior of Pebax-1657 Nanocomposite Membrane Incorporated with Multiwalled Carbon Nanotubes, Ind. Eng. Chem. Res. 49(2010) 6530-6538.
[61] B.E. Poling, J.M. Prausnitz, J. O'Connell, The Properties of Gases and Liquids, McGrawHill Company, New York, 2000.
[62] S. Meshkat, S. Kaliaguine, D. Rodrigue, Mixed matrix membranes based on amine and non-amine MIL-53(Al) in Pebax^® MH-1657 for CO₂ separation, Sep. Purif. Technol. 200(2018) 177-190.
[63] P.M. Budd, N.B. McKeown, Highly permeable polymers for gas separation membranes, Polym. Chem. 1(2010) 63-68.

The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO₂, CH₄ and N₂ gases by Molecular Dynamics Simulation method

The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO₂, CH₄ and N₂ gases by Molecular Dynamics Simulation method

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