نوآوری‌های صنعتی

نوآوری‌های صنعتی

مطالعه شبیه‌سازی مولکولی غشای شبکه آمیخته پلی‌ایمید 6FDA-Durene پرشده با زئولیت 13X عامل‌دار شده با آمین (ASZX) برای جداسازی گاز مخلوط CO2

نوع مقاله : مقاله پژوهشی

نویسندگان
آبتین عبادی عموقین
سیده سیما پارسا
حمیدرضا سنایی‌پور
گروه مهندسی شیمی، دانشکده فنی و مهندسی، دانشگاه اراک، اراک، ایران
10.66224/jii.3.2.1
چکیده
غشاهای شبکه آمیخته (MMMs) مبتنی بر پلی‌ایمید 6FDA-Durene یکی از گسترده ترین مواد پلیمری مورد مطالعه برای جداسازی CO2/N2و CO2/CH4 هستند. عملکرد غشاهای 6FDA-Durene موجود به دلیل موازنه بین تراوایی و گزینش‌پذیری، برای گسترش در کاربردهای صنعتی با یک تنگنا مواجه است. فرض بر این است که عملکرد غشا از طریق عامل‌دارکردن پرکننده افزایش می‌یابد. با این وجود، تهیه غشاهای شبکه آمیخته عامل‌دار شده بدون نقص و مطالعه تجربی آن که عملکرد جداسازی CO2/N2 و CO2/CH4 بهبود یافته‌ای را نشان می‌دهد، در مقیاس آزمایشگاهی چالش‌برانگیز است و نیاز به دانش قبلی در مورد سازگاری بین پرکننده و پلیمر دارد. رویکردهای شبیه‌سازی مولکولی می‌توانند برای بررسی تأثیر عامل‌دارکردن بر خواص انتقال گاز در غشاهای شبکه آمیخته در سطح اتمی بدون چالش‌های موجود در مطالعه تجربی مورد استفاده قرار گیرند. بااین‌حال، تا به امروز کمتر مورد بررسی قرار گرفته‌اند. علاوه بر این، بیشتر تحقیقات بر مطالعات گاز خالص متمرکز شده‌اند، درحالی‌که خواص انتقال گاز مخلوط که نشان‌دهنده جداسازی واقعی در غشاهای شبکه آمیخته Zeolite 13X/6FDA-Duren عامل‌دار شده هستند، به‌ندرت در دسترس هستند. در این کار، یک چارچوب محاسباتی شبیه‌سازی مولکولی برای بررسی خواص ساختاری، فیزیکی و رفتار انتقال گاز در غشای شبکه آمیخته مبتنی بر Zeolite 13X/6FDA-Durene عامل‌دار شده با آمین توسعه داده شده است. تأثیر درصدهای وزنی مختلف (یعنی 5 تا 15 درصد وزنی) از Zeolite13X بر ویژگی‌های فیزیکی و انتقال گاز در دمای 298 کلوین و فشار 2 بار در غشاهای شبکه آمیخته Zeolite 13X/6FDA-Durene عامل‌دار شده با آمین بررسی شده است. عامل‌دار کردن نانوذرات Zeolite 13X باعث افزایش ضرایب نفوذ و حلالیت می‌شود که منجر به افزایش تراوایی (94%) و گزینش‌پذیری نسبت به N2 و CH4 برای غشاهای شبکه آمیخته Zeolite 13X/6FDA-Durene عامل‌دار شده با آمین به ترتیب به میزان 78% و 40% در مقایسه با در غشاهای شبکه آمیخته مبتنی بر Zeolite 13X/6FDA-Durene در درصد وزنی بهینه 15% می‌شود. یافته‌های این مطالعه می‌تواند به بهبود جداسازی واقعی در طراحی و مفهوم آینده در غشای شبکه آمیخته عامل‌دار با استفاده از شبیه‌سازی مولکولی و روش‌های مدل‌سازی تجربی کمک کند.
کلیدواژه‌ها
غشاهای شبکه آمیخته
شبیه‌سازی مولکولی
تراوایی
6FDA-Durene
گاز مخلوط

عنوان مقاله English

Molecular Simulation Study of Polyimide 6FDA-Durene Mixed Matrix Membrane Filled with Amine Functionalized Zeolite 13X (ASZX) for CO2 Mixed Gas Separation

نویسندگان English

Abtin Ebadi Amooghin
Seyedeh Sima Parsa
Hamidreza Sanaeepur
Department of Chemical Engineering, Faculty of Engineering, Arak University, Arak 38156-8-8349, Iran
چکیده English

Mixed matrix membranes (MMM) based on 6FDA-Durene polyimide are one of the most widely studied polymeric materials for CO2/N2 and CO2/CH4 separation. The performance of existing 6FDA-Durene membranes is a bottleneck for widespread deployment in industrial applications due to the trade-off between permeability and selectivity. It is hypothesized that membrane performance is enhanced by functionalization of the filler. However, the preparation and experimental study of defect-free functionalized MMMs that exhibit improved CO2/N2 and CO2/CH4 separation performance is challenging at the laboratory scale and requires prior knowledge of the compatibility between the filler and the polymer. Molecular simulation approaches can be used to investigate the effect of functionalization on the gas transport properties of MMMs at the atomic level without the challenges inherent in experimental study. However, they have been less investigated to date. Furthermore, most of the research has focused on pure gas studies, while mixed gas transport properties that demonstrate true separation in functionalized zeolite 13X/6FDA-Durene mixed network membranes are rarely available. In this work, a molecular simulation computational framework was developed to investigate the structural, physical properties and gas transport behavior of amine-functionalized zeolite 13X/6FDA-Durene-based MMM. The effect of different filler loadings (i.e., 5 to 15 wt%) on the physical properties and gas transport properties of amine-functionalized Zeolite 13X/6FDA-Durene MMM was also investigated at 298 K and 2 bar pressure. Functionalization of zeolite 13X nanoparticles increases the diffusion and solubility coefficients, leading to increased permeability (94%) and selectivity towards N2 and CH4 for amine-functionalized zeolite 13X/6FDA-Durene MMMs by 78% and 40%, respectively, compared to zeolite 13X/6FDA-Durene based MMMs at an optimal loading of 15%. The findings of this study can help improve the real separation in the design and concept of future functionalized MMMs using molecular simulation and experimental modeling methods.

کلیدواژه‌ها English

Mixed matrix membranes
molecular simulation
permeability
6FDA-Durene
Mixed gas
[1] Mashhadikhan S, Amooghin AE, Moghadassi A, Sanaeepur H. Functionalized filler/synthesized 6FDA-Durene high performance mixed matrix membrane for CO2 separation. Journal of Industrial and Engineering Chemistry. 2021;93:482-94.
[2] Brunetti A, Scura F, Barbieri G, Drioli E. Membrane technologies for CO2 separation. Journal of Membrane Science. 2010;359:115-25.
[3] Brunetti A, Drioli E, Lee YM, Barbieri G. Engineering evaluation of CO2 separation by membrane gas separation systems. Journal of Membrane Science. 2014;454:305-15.
[4] Baker RW, Lokhandwala K. Natural gas processing with membranes: an overview. Industrial & Engineering Chemistry Research. 2008;47:2109-21.
[5] Abedini R, Nezhadmoghadam A. Application of membrane in gas separation processes: its suitability and mechanisms. Petroleum & Coal. 2010;52:69-80.
[6] Pandey P, Chauhan R. Membranes for gas separation. Progress in polymer science. 2001;26:853-93.
[7] Lin W-H, Chung T-S. Gas permeability, diffusivity, solubility, and aging characteristics of 6FDA-durene polyimide membranes. Journal of Membrane Science. 2001;186:183-93.
[8] Sanaeepur H, Ebadi Amooghin A, Khademian E, Kargari A, Omidkhah M. Gas permeation modeling of mixed matrix membranes: Adsorption isotherms and permeability models. Polymer Composites. 2018;39:4560-8.
[9] Rezakazemi M, Amooghin AE, Montazer-Rahmati MM, Ismail AF, Matsuura T. State-of-the-art membrane based CO2 separation using mixed matrix membranes (MMMs): An overview on current status and future directions. Progress in polymer science. 2014;39:817-61.
[10] Cheng Y, Wang Z, Zhao D. Mixed matrix membranes for natural gas upgrading: current status and opportunities. Industrial & Engineering Chemistry Research. 2018;57:4139-69.
[11] Cheng Y, Ying Y, Japip S, Jiang SD, Chung TS, Zhang S, et al. Advanced porous materials in mixed matrix membranes. Advanced Materials. 2018;30:1802401.
[12] Wang Z, Wang D, Zhang S, Hu L, Jin J. Interfacial design of mixed matrix membranes for improved gas separation performance. Advanced Materials. 2016;28:3399-405.
[13] Nafisi V, Hägg M-B. Gas separation properties of ZIF-8/6FDA-durene diamine mixed matrix membrane. Separation and Purification Technology. 2014;128:31-8.
[14] Jusoh N, Yeong YF, Lau KK, Shariff AM. Enhanced gas separation performance using mixed matrix membranes containing zeolite T and 6FDA-durene polyimide. Journal of Membrane Science. 2017;525:175-86.
[15] Susilo J, Youchang X, Tai-Shung C. Particle-Size Effects on Gas Transport Properties of 6FDA-Durene/ZIF-71 Mixed Matrix Membranes. 2016.
[16] Velioğlu S, Ahunbay MG, Tantekin-Ersolmaz SB. Investigation of CO2-induced plasticization in fluorinated polyimide membranes via molecular simulation. Journal of Membrane Science. 2012;417:217-27.
[17] Sharifzadeh MMM, Shariati FP, Amooghin AE, Sanaeepur H, Ardjmand M. Experimental and modeling study of 6FDA-Durene polyimide/ionic liquid-modified ZIF-8 mixed matrix membranes for CO2 separation. Results in Engineering. 2025;26:104686.
[18] Liu S, Wang R, Liu Y, Chng M, Chung T. The physical and gas permeation properties of 6FDA-durene/2, 6-diaminotoluene copolyimides. Polymer. 2001;42:8847-55.
[19] Chung T-S, Kafchinski ER, Vora R. Development of a defect-free 6FDA-durene asymmetric hollow fiber and its composite hollow fibers. Journal of Membrane Science. 1994;88:21-36.
[20] Lai S, Shi Y, Wu W, Wei B, Liu C, Zhou L, et al. Highly soluble fluorinated polyimides with promising gas transport performance and optical transparency. Polymer Chemistry. 2023;14:359-73.
[21] Wu W-L, Lai S-Q, Niu H-C, Liu C-J, Zhou L, Huang X-H. Gas transport performance of highly heat-resistant and organo-soluble fluorinated polyimides with bulky pendant group. Journal of Polymer Research. 2022;29:438.
[22] Shao L, Chung T-S, Pramoda K. The evolution of physicochemical and transport properties of 6FDA-durene toward carbon membranes; from polymer, intermediate to carbon. Microporous and Mesoporous Materials. 2005;84:59-68.
[23] Han Y, Wu D, Ho WW. Nanotube-reinforced facilitated transport membrane for CO2/N2 separation with vacuum operation. Journal of Membrane Science. 2018;567:261-71.
[24] Jusoh N, Yeong YF, Cheong WL, Lau KK, Shariff AM. Facile fabrication of mixed matrix membranes containing 6FDA-durene polyimide and ZIF-8 nanofillers for CO2 capture. Journal of Industrial and Engineering Chemistry. 2016;44:164-73.
[25] Altintas C, Keskin S. Molecular simulations of MOF membranes and performance predictions of MOF/polymer mixed matrix membranes for CO2/CH4 separations. ACS sustainable chemistry & engineering. 2018;7:2739-50.
[26] Wu D, Zhang B, Yuan J, Yi C. Structural engineering on 6FDA-Durene based polyimide membranes for highly selective gas separation. Separation and Purification Technology. 2023;316:123786.
[27] Wang Y, Tuel A. Nanoporous zeolite single crystals: ZSM-5 nanoboxes with uniform intracrystalline hollow structures. Microporous and Mesoporous Materials. 2008;113:286-95.
[28] Pourazar MB, Mohammadi T, Nasr MRJ, Javanbakht M, Bakhtiari O. Preparation of 13X zeolite powder and membrane: investigation of synthesis parameters impacts using experimental design. Materials Research Express. 2020;7:035004.
[29] Mashhadikhan S, Moghadassi A, Amooghin AE, Sanaeepur H. Interlocking a synthesized polymer and bifunctional filler containing the same polymer's monomer for conformable hybrid membrane systems. Journal of Materials Chemistry A. 2020;8:3942-55.
[30] Jiang LY, Chung TS, Kulprathipanja S. Fabrication of mixed matrix hollow fibers with intimate polymer–zeolite interface for gas separation. AIChE journal. 2006;52:2898-908.
[31] Tantekin-Ersolmaz ŞB, Atalay-Oral Ç, Tatlıer M, Erdem-Şenatalar A, Schoeman B, Sterte J. Effect of zeolite particle size on the performance of polymer–zeolite mixed matrix membranes. Journal of Membrane Science. 2000;175:285-8.
[32] Amooghin AE, Lashani M, Sharifzadeh MMM, Sanaeepur H. A novel analytical method for prediction of gas permeation properties in ternary mixed matrix membranes: Considering an adsorption zone around the particles. Separation and Purification Technology. 2019;225:112-28.
[33] Sanaeepur H, Nasernejad B, Kargari A. Cellulose acetate/nano‐porous zeolite mixed matrix membrane for CO2 separation. Greenhouse Gases: Science and Technology. 2015;5:291-304.
[34] Sen D, Kalipcilar H, Yilmaz L. Development of zeolite filled polycarbonate mixed matrix gas separation membranes. Desalination. 2006;200:222-4.
[35] Estahbanati EG, Omidkhah M, Amooghin AE. Interfacial Design of Ternary Mixed Matrix Membranes Containing Pebax 1657/Silver-Nanopowder/[BMIM][BF4] for Improved CO2 Separation Performance, ACS Appl Mater Interfaces. 9 (11).(2017). 10094-105. DOI.
[36] Sanaeepur H, Ahmadi R, Amooghin AE, Ghanbari D. A novel ternary mixed matrix membrane containing glycerol-modified poly (ether-block-amide)(Pebax 1657)/copper nanoparticles for CO2 separation. Journal of Membrane Science. 2019;573:234-46.
[37] Han J, Lee W, Choi JM, Patel R, Min B-R. Characterization of polyethersulfone/polyimide blend membranes prepared by a dry/wet phase inversion: Precipitation kinetics, morphology and gas separation. Journal of Membrane Science. 2010;351:141-8.
[38] Loloei M, Omidkhah M, Moghadassi A, Amooghin AE. Preparation and characterization of Matrimid® 5218 based binary and ternary mixed matrix membranes for CO2 separation. International Journal of Greenhouse Gas Control. 2015;39:225-35.
[39] Amooghin AE, Omidkhah M, Kargari A. The effects of aminosilane grafting on NaY zeolite–Matrimid® 5218 mixed matrix membranes for CO2/CH4 separation. Journal of Membrane Science. 2015;490:364-79.
[40] Sanaeepur H, Kargari A, Nasernejad B. Aminosilane-functionalization of a nanoporous Y-type zeolite for application in a cellulose acetate based mixed matrix membrane for CO 2 separation. Rsc Advances. 2014;4:63966-76.
[41] Ranjbaran F, Omidkhah MR, Amooghin AE. The novel Elvaloy4170/functionalized multi-walled carbon nanotubes mixed matrix membranes: Fabrication, characterization and gas separation study. Journal of the Taiwan Institute of Chemical Engineers. 2015;49:220-8.
[42] Dong G, Li H, Chen V. Challenges and opportunities for mixed-matrix membranes for gas separation. Journal of Materials Chemistry A. 2013;1:4610-30.
[43] Jia R, Jin J, Lin S, Wang Y. Application of CO2-Favored Organic Units in CO2 Separation Membranes. Current Organic Chemistry. 2016;20:1945-54.
[44] Chehrazi E. gas permeation model for mixed matrix membranes: the new renovated Maxwell model. Composite Interfaces. 2023;30:899-908.
[45] Kerkhof PJ. A modified Maxwell-Stefan model for transport through inert membranes: the binary friction model. The Chemical Engineering Journal and the Biochemical Engineering Journal. 1996;64:319-43.
[46] Vinh-Thang H, Kaliaguine S. Predictive models for mixed-matrix membrane performance: a review. Chemical reviews. 2013;113:4980-5028.
[47] Hashemifard S, Ismail A, Matsuura T. Prediction of gas permeability in mixed matrix membranes using theoretical models. Journal of Membrane Science. 2010;347:53-61.
[48] Yoshimoto Y, Tomita Y, Sato K, Higashi S, Yamato M, Takagi S, et al. Gas adsorption and diffusion behaviors in interfacial systems composed of a polymer of intrinsic microporosity and amorphous silica: a molecular simulation study. Langmuir. 2022;38:7567-79.
[49] Tomasino E, Mukherjee B, Neelalochana VD, Scardi P, Ataollahi N. Computational modeling of hydrated polyamine-based anion exchange membranes via molecular dynamics simulation. The Journal of Physical Chemistry C. 2023;128:623-34.
[50] Mohammad R. Gharibzahedi S, Karimi-Sabet J. Gas separation in nanoporous graphene from molecular dynamics simulation. Chemical Product and Process Modeling. 2016;11:29-33.
[51] Fermeglia M, Mio A, Aulic S, Marson D, Laurini E, Pricl S. Multiscale molecular modelling for the design of nanostructured polymer systems: industrial applications. Molecular Systems Design & Engineering. 2020;5:1447-76.
[52] Geise GM, Paul DR, Freeman BD. Fundamental water and salt transport properties of polymeric materials. Progress in polymer science. 2014;39:1-42.
[53] Amirkhani F, Harami HR, Asghari M. CO2/CH4 mixed gas separation using poly (ether-b-amide)-ZnO nanocomposite membranes: Experimental and molecular dynamics study. Polymer Testing. 2020;86:106464.
[54] Cozmuta I, Blanco M, Goddard WA. Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations. The Journal of Physical Chemistry B. 2007;111:3151-66.
[55] Lieb W, Stein W. The molecular basis of simple diffusion within biological membranes.  Current topics in membranes and transport: Elsevier; 1972. p. 1-39.
[56] Harami HR, Fini FR, Rezakazemi M, Shirazian S. Sorption in mixed matrix membranes: Experimental and molecular dynamic simulation and Grand Canonical Monte Carlo method. Journal of molecular liquids. 2019;282:566-76.
[57] Asif K, Lock SSM, Taqvi SAA, Jusoh N, Yiin CL, Chin BLF, et al. A molecular simulation study of silica/polysulfone mixed matrix membrane for mixed gas separation. Polymers. 2021;13:2199.
[58] Golemme G, Santaniello A. Perfluoropolymer/molecular sieve mixed-matrix membranes. Membranes. 2019;9:19.
[59] Horn NR. A critical review of free volume and occupied volume calculation methods. Journal of Membrane Science. 2016;518:289-94.
[60] Ahn J, Chung W-J, Pinnau I, Guiver MD. Polysulfone/silica nanoparticle mixed-matrix membranes for gas separation. Journal of Membrane Science. 2008;314:123-33.
[61] Meshkat S, Kaliaguine S, Rodrigue D. Mixed matrix membranes based on amine and non-amine MIL-53 (Al) in Pebax® MH-1657 for CO2 separation. Separation and Purification Technology. 2018;200:177-90.
[62] Lock SSM, Lau KK, Shariff AM, Yeong YF, Bustam MA. Thickness dependent penetrant gas transport properties and separation performance within ultrathin polysulfone membrane: Insights from atomistic molecular simulation. Journal of Polymer Science Part B: Polymer Physics. 2018;56:131-58.
[63] Ghosal K, Freeman BD. Gas separation using polymer membranes: an overview. Polymers for advanced technologies. 1994;5:673-97.
[64] Chung T-S, Lin W-H, Vora RH. The effect of shear rates on gas separation performance of 6FDA-durene polyimide hollow fibers. Journal of Membrane Science. 2000;167:55-66.
[65] Mashhadikhan S, Amooghin AE, Masoomi MY, Sanaeepur H, Garcia H. Defect‐Engineered Metal‐Organic Framework/Polyimide Mixed Matrix Membrane for CO2 Separation. Chemistry–A European Journal. 2024;30:e202401181.
[66] Li Z, Hall CK. Parametric studies of interaction strengths in polymer/CO2 systems: discontinuous molecular dynamics simulations. Langmuir. 2005;21:7579-87.
[67] Suhaimi NH, Yeong YF, Jusoh N, Chew TL, Bustam MA, Mubashir M. Altering sorption and diffusion coefficients of gases in 6FDA‐based membrane via addition of functionalized Ti‐based fillers. Polymer Composites. 2022;43:440-53.
[68] Huang Y. Metal-organic frameworks for gas separation: A review. Journal of Membrane Science. 2021;617:118596.
[69] Li G, Si Z, Yang S, Zhuang Y, Pang S, Cui Y, et al. A defects-free ZIF-90/6FDA-Durene membrane based on the hydrogen bonding/covalent bonding interaction for gas separation. Journal of Membrane Science. 2022;661:120910.
[70] Li W, Li Y, Caro J, Huang A. Fabrication of a flexible hydrogen-bonded organic framework based mixed matrix membrane for hydrogen separation. Journal of Membrane Science. 2022;643:120021.
[71] Majid-Nateri B, Abedini R, Amiri A. Mixed matrix membrane of poly (4-methyl-1-pentyne) and ZIF-8 for enhanced CO.
[72] Olonisakin K, Fan M, Xin-Xiang Z, Ran L, Lin W, Zhang W, et al. Key improvements in interfacial adhesion and dispersion of fibers/fillers in polymer matrix composites; focus on pla matrix composites. Composite Interfaces. 2022;29:1071-120.
[73] Maier G. Gas separation by polymer membranes: beyond the border. Angewandte Chemie International Edition. 2013;52.
[74] Sanders DF, Smith ZP, Guo R, Robeson LM, McGrath JE, Paul DR, et al. Energy-efficient polymeric gas separation membranes for a sustainable future: A review. Polymer. 2013;54:4729-61.
[75] Matteucci S, Yampolskii Y, Freeman BD, Pinnau I. Transport of gases and vapors in glassy and rubbery polymers. Materials science of membranes for gas and vapor separation. 2006:1-47.
[76] Chen J, Longo M, Fuoco A, Esposito E, Monteleone M, Comesaña Gándara B, et al. Dibenzomethanopentacene‐based polymers of intrinsic microporosity for use in gas‐separation membranes. Angewandte Chemie. 2023;135:e202215250.
[77] Lee WH, Seong JG, Hu X, Lee YM. Recent progress in microporous polymers from thermally rearranged polymers and polymers of intrinsic microporosity for membrane gas separation: pushing performance limits and revisiting trade‐off lines. Journal of Polymer Science. 2020;58:2450-66.
[78] Jusoh N, Yeong YF, Lau KK, Shariff AM. Fabrication of silanated zeolite T/6FDA-durene composite membranes for CO2/CH4 separation. Journal of Cleaner Production. 2017;166:1043-58.
[79] Anjum MW, De Clippel F, Didden J, Khan AL, Couck S, Baron GV, et al. Polyimide mixed matrix membranes for CO2 separations using carbon–silica nanocomposite fillers. Journal of Membrane Science. 2015;495:121-9.
[80] Suhaimi NH, Yeong YF, Ch’ng CWM, Jusoh N. Tailoring CO2/CH4 separation performance of mixed matrix membranes by using ZIF-8 particles functionalized with different amine groups. Polymers. 2019;11:2042.
[81] Etxeberria-Benavides M, David O, Johnson T, Łozińska MM, Orsi A, Wright PA, et al. High performance mixed matrix membranes (MMMs) composed of ZIF-94 filler and 6FDA-DAM polymer. Journal of Membrane Science. 2018;550:198-207.
 

  • تاریخ دریافت 30 شهریور 1404
  • تاریخ بازنگری 05 آبان 1404
  • تاریخ پذیرش 10 آبان 1404