Abstract
Molecular dynamics simulation has been employed to calculate the amounts of solubility, diffusion coefficient, and permeability for the pure and volumetric binary mixture of CO2 and H2 in MFI (Mobil-FIve) zeolite and the effect of pressure and temperature on the observed transport properties. It has been found that the amount of carbon dioxide adsorption is much more than the amount of hydrogen adsorption and MFI zeolite adsorbs higher amount of both gases with pressure enhancement and temperature reduction. The MSD (mean square displacement) value for the hydrogen is much higher than that of carbon dioxide. The variation of the diffusion coefficient of carbon dioxide and hydrogen gas with pressure does not obey a certain trend, but temperature enhancement has a direct effect on the diffusion coefficient of both gases. It is also noticeable that the diffusion coefficient of hydrogen molecules in the gaseous mixture is lower than that in pure state, and vice versa is true for carbon dioxide. The CO2 permeability decreases with increasing pressure, but H2 permeability is not affected by the pressure. The permeability of CO2 molecules decreases and the permeability of H2 molecules increases with increasing temperature.
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Kenarsari SD, Yang D, Jiang G, Zhang S, Wang J, Russell AG, Wei Q, Fan M (2013). RSC Adv 3:22739–22773. https://doi.org/10.1039/C3RA43965H
Parry ML, (2007) Climate change 2007: impacts, adaptation and vulnerability: Working Group II Contribution to the Fourth Assessment Report of the IPCC, Cambridge University Press. https://www.ipcc.ch/site/assets/uploads/2018/03/ar4_wg2_full_report.pdf
Leung DY, Caramanna G, Maroto-Valer MM (2014). Renew Sust Energy Rev 39:426–443. https://doi.org/10.1016/j.rser.2014.07.093
Cuéllar-Franca RM, Azapagic A (2015) J CO2 Util 9:82-102. https://doi.org/10.1016/j.jcou.2014.12.001
Al-Mamoori A, Krishnamurthy A, Rownaghi A, Rezaei F (2017). Energy Technol 5:834–849. https://doi.org/10.1002/ente.201600747
Naims H (2016). Environ Sci Pollut Res 23:22226–22241. https://doi.org/10.1007/s11356-016-6810-2
U. EIA, Energy Information Administration, US Department of Energy, Washington, DC, http://www. eia. doe. gov/emeu/aer, 2011. https://www.eia.gov/totalenergy/data/annual/pdf/aer.pdf
Zhu Q (2019). Clean Energy 3:85–100. https://doi.org/10.1093/ce/zkz008
Scientific Advice Mechanism, Novel Carbon Capture and Utilisation Technologies, Directorate-General for Research and Innovation, European Commission, Brussels, 2018. https://ec.europa.eu/research/sam/pdf/sam_ccu_report.pdf
Cooney G, Littlefield J, Marriott J, Skone TJ (2015). Environ Sci Technol 49:7491–7500. https://doi.org/10.1021/acs.est.5b00700
Dai Z, Middleton R, Viswanathan H, Fessenden-Rahn J, Bauman J, Pawar R, Lee SY, McPherson B (2014). Environ Sci Technol Lett 1:49–54. https://doi.org/10.1021/ez4001033
Blumberg T, Morosuk T, Tsatsaronis G (2017) Methanol production from natural gas – a comparative exergoeconomic evaluation of commercially applied synthesis routes, 5th International Exergy, Life Cycle Assessment, and Sustainability Workshop & Symposium (ELCAS3) Nisyros, Greece. https://www.researchgate.net/publication/329239928
Cañete B, Gigola CE, Brignole NlB (2014) Ind Eng Chem Res 53:7103−7112. https://doi.org/10.1021/ie404425e
Meunier N, Chauvy R, Mouhoubi S, Thomas D, De Weireld G (2020). Renew Energy 146:1192–1203. https://doi.org/10.1016/j.renene.2019.07.010
Hedlund J, Sterte J, Anthonis M, Bons AJ, Carstensen B, Corcoran N, Cox D, Deckman H, De Gijnst W, de Moor PP (2002). Micropor Mesopro Mat 52:179–189. https://doi.org/10.1016/S1387-1811(02)00316-5
Korelskiy D, Ye P, Fouladvand S, Karimi S, Sjöberg E, Hedlund J (2015). J Mater Chem A 3:12500–12506. https://doi.org/10.1039/C5TA02152A
Lindmark J, Hedlund J (2010). J Mem Sci 360:284–291. https://doi.org/10.1016/j.memsci.2010.05.025
Lindmark J, Hedlund J, Wirawan SK, Creaser D, Li M, Zhang D, Zou X (2010). J Mem Sci 365:188–197. https://doi.org/10.1016/j.memsci.2010.09.006
Algieri C, Bernardo P, Golemme G, Barbieri G, Drioli E (2003). J Mem Sci 222:181–190. https://doi.org/10.1016/S0376-7388(03)00286-2
Wirawan SK, Creaser D (2006). Micropor Mesopor Mat 91:196–205. https://doi.org/10.1016/j.micromeso.2005.11.047
Sandström L, Sjöberg E, Hedlund J (2011) J Mem Sci 380:232– 240. https://doi.org/10.1016/j.memsci.2011.07.011
Pham TD, Xiong R, Sandler SI, Lobo RF (2014). Micropor Mesopor Mat 185:157–166. https://doi.org/10.1016/j.micromeso.2013.10.030
Ewald PP (1921). Ann Phys 64:253–287 http://garfield.library.upenn.edu/classics1985/A1985AUW1400001.pdf
Rappe AK, Casewit CJ, Colwell K, Goddard WA, Skiff WM (1992). J Am Chem Soc 114:10024–10035. https://doi.org/10.1021/ja00051a040
Sun H (1998). J Phys Chem B 102:7338–7364. https://doi.org/10.1021/jp980939v
Sun H, Ren P, Fried J (1998). Comput Theor Polym Sci 8:229–246. https://doi.org/10.1016/S1089-3156(98)00042-7
Mayo SL, Olafson BD, Goddard WA (1990). J Phys Chem 94:8897–8909. https://doi.org/10.1021/j100389a010
Jackson D (1988). Ann Rep B (Org Chem) 85:17–25. https://doi.org/10.1039/OC9888500017
Hwang M, Stockfisch T, Hagler A (1994). J Am Chem Soc 116:2515–2525. https://doi.org/10.1021/ja00085a036
Heinz H, Koerner H, Anderson KL, Vaia RA, Farmer B (2005). Chem Mater 17:5658–5669. https://doi.org/10.1021/cm0509328
Haario H, Saksman E, Tamminen J (2001). Bernoulli 7:223–242 https://projecteuclid.org/euclid.bj/1080222083
Kuczera G, Parent E (1998). J Hydrol 211:69–85. https://doi.org/10.1016/S0022-1694(98)00198-X
Panagiotopoulos A (1992). Fluid Phase Equilib 76:97–112. https://doi.org/10.1016/0378-3812(92)85080-R
Fried J, Goyal D (1998). J Polym Sci B Polym Phys 36:519–536. https://doi.org/10.1002/(SICI)1099-0488(199802)36:3<519::AID-POLB13>3.0.CO;2-J
Kärger J, Ruthven DM (1992) Diffusion in Zeolites and Other Microporous Solids. Wiley, New York
Keil FJ, Krishna R, Coppens MO (2000). Rev Chem Eng 16:71–197. https://doi.org/10.1515/REVCE.2000.16.2.71
Paul D (2004). J Mem Sci 241:371–386. https://doi.org/10.1016/j.memsci.2004.05.026
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The authors wish to thank the computer facilities provided by Shiraz University of Technology.
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Fatemeh Sabzi: conceptualization, supervisor, writing, and editing
Ardeshir Hassanzadeh: methodology, software, and investigation
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Hassanzadeh, A., Sabzi, F. Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation. Struct Chem 32, 1641–1650 (2021). https://doi.org/10.1007/s11224-021-01743-9
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DOI: https://doi.org/10.1007/s11224-021-01743-9