Abstract
Existing reports of gas transport properties within polymeric membrane as a direct consequence of operating temperature are in a small number and have arrived in diverging conclusion. The scarcity has been associated to challenges in fabricating defect free membranes and empirical investigations of gas permeation performance at the laboratory scale that are often time consuming and costly. Molecular simulation has been proposed as a feasible alternative of experimentally studied materials to provide insights into gas transport characteristic. Hence, a sequence of molecular modelling procedures has been proposed to simulate polymeric membranes at varying operating temperatures in order to elucidate its effect to gas transport behaviour. The simulation model has been validated with experimental data through satisfactory agreement. Solubility has shown a decrement in value when increased in temperature (an average factor of 1.78), while the opposite has been observed for gas diffusivity (an average factor of 1.32) when the temperature is increased from 298.15 K to 323.15 K. In addition, it is found that permeability decreases by 1.36 times as the temperature is increased.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Solarin, S.A., Shahbaz, M.: Natural gas consumption and economic growth: the role of foreign direct investment, capital formation and trade openness in Malaysia. Renew. Sustain. Energy Rev. 42, 835–845 (2015)
Liang, F.Y., Ryvak, M., Sayeed, S., Zhao, N.: The role of natural gas as a primary fuel in the near future, including comparisons of acquisition, transmission and waste handling costs of as with competitive alternatives. Chem. Cent. J. 6, 1–24 (2012)
Baker, R.W., Lokhandwala, K.: Natural gas processing with membranes: an overview. Ind. Eng. Chem. Res. 47, 2109–2121 (2008)
U.G. Limited: Chemical Composition of Natural Gas (2017)
Lock, S.S.M., Lau, K.K., Ahmad, F., Shariff, A.M.: Modeling, simulation and economic analysis of CO2 capture from natural gas using cocurrent, countercurrent and radial crossflow hollow fiber membrane. Int. J. Greenh. Gas Control 36, 114–134 (2015)
Safari, M., Ghanizadeh, A., Montazer-Rahmati, M.M.: Optimization of membrane-based CO2-removal from natural gas using simple models considering both pressure and temperature effects. Int. J. Greenh. Gas Control 3, 3–10 (2009)
Costello, L.M., Koros, W.J.: Temperature dependence of gas sorption and transport properties in polymers: measurement and applications. Ind. Eng. Chem. Res. 31, 2708–2714 (1992)
Koros, W.J., Paul, D.R.: CO2 sorption in poly(ethylene terephthalate) above and below the glass transition. J. Polym. Sci., Part B: Polym. Phys. 16, 1947–1963 (1978)
Costello, L.M., Koros, W.J.: Thermally stable polyimide isomers for membrane-based gas separations at elevated temperatures. J. Polym. Sci., Part B: Polym. Phys. 33, 135–146 (1995)
Merkel, T.C., He, Z., Pinnau, I., Freeman, B.D., Meakin, P., Hill, A.J.: Sorption and transport in Poly(2,2-bis(trifluoromethyl)-4,5-difluoro-1,3-dioxole-co-tetrafluoroethylene) containing nanoscale fumed silica. Macromolecules 36, 8406–8414 (2003)
Gemeda, A.E., De Angelis, M.G., Du, N., Li, N., Guiver, M.D., Sarti, G.C.: Mixed gas sorption in glassy polymeric membranes. III. CO2/CH4 mixtures in a polymer of intrinsic microporosity (PIM-1): effect of temperature. J. Membr. Sci. 524, 746–757 (2017)
Stevens, K.A., Smith, Z.P., Gleason, K.L., Galizia, M., Paul, D.R., Freeman, B.D.: Influence of temperature on gas solubility in thermally rearranged (TR) polymers. J. Membr. Sci. 533, 75–83 (2017)
Barnard, A., Li, C.M., Zhou, R., Zhao, Y.: Modelling of the nanoscale. Nanoscale 4, 1042–1043 (2012)
Accelrys Software Inc. (2015)
Freeman, B.D., Pinnau, I.: Polymeric materials for gas separations. In: Polymer Membranes for Gas and Vapor Separation, pp. 1–27. American Chemical Society (1999)
Ahn, J., Chung, W.-J., Pinnau, I., Guiver, M.D.: Polysulfone/silica nanoparticle mixed-matrix membranes for gas separation. J. Membr. Sci. 314, 123–133 (2008)
Lock, S.S.M., Lau, K.K., Mei, I.L.S., Shariff, A.M., Yeong, Y.F.: Cavity energetic sizing algorithm applied in polymeric membranes for gas separation. Proc. Eng. 148, 855–861 (2016)
Hu, N., Fried, J.R.: The atomistic simulation of the gas permeability of poly(organophosphazenes). Part 2. Poly[bis(2,2,2-trifluoroethoxy)phosphazene]. Polymer 46, 4330–4343 (2005)
Liu, Q.L., Huang, Y.: Transport behavior of oxygen and nitrogen through organasilicon-containing polystyrenes by molecular simulation. J. Phys. Chem. B 110, 17375–17382 (2006)
Wang, X.-Y., Raharjo, R.D., Lee, H.J., Lu, Y., Freeman, B.D., Sanchez, I.C.: Molecular simulation and experimental study of substituted polyacetylenes: fractional free volume, cavity size distributions and diffusion coefficients. J. Phys. Chem. B 110, 12666–12672 (2006)
Follain, N., Valleton, J.-M., Lebrun, L., Alexandre, B., Schaetzel, P., Metayer, M., Marais, S.: Simulation of kinetic curves in mass transfer phenomena for a concentration-dependent diffusion coefficient in polymer membranes. J. Membr. Sci. 349, 195–207 (2010)
Hertäg, L., Bux, H., Caro, J., Chmelik, C., Remsungnen, T., Knauth, M., Fritzsche, S.: Diffusion of CH4 and H2 in ZIF-8. J. Membr. Sci. 377, 36–41 (2011)
Golzar, K., Amjad-Iranagh, S., Amani, M., Modarress, H.: Molecular simulation study of penetrant gas transport properties into the pure and nano sized silica particles filled polysulfone membranes. J. Membr. Sci. 451, 117–134 (2014)
Budhathoki, S., Shah, J.K., Maginn, E.J.: Molecular simulation study of the solubility, diffusivity and permselectivity of pure and binary mixtures of CO2 and CH4 in the ionic liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Ind. Eng. Chem. Res. 54, 8821–8828 (2015)
Nagar, H., Vadthya, P., Prasad, N., Sridhar, S.: Air separation by facilitated transport of oxygen through a Pebax membrane incorporated with a cobalt complex. RSC Adv. 5, 76190–76201 (2015)
Siepmann, J.I., Frenkel, D.: Configurational bias Monte Carlo: a new sampling scheme for flexible chains. Mol. Phys. 75, 59–70 (1992)
Anderson, K.E., Siepmann, J.I.: Molecular simulation approaches to solubility. In: Letcher, T.M. (ed.) Developments and Applications in Solubility, pp. 171–177. R. Soc. Chem., Cambridge (2007)
Jiang, Y., Willmore, F.T., Sanders, D., Smith, Z.P., Ribeiro, C.P., Doherty, C.M., Thorton, A., Hill, A.J., Freeman, B.D., Sanchez, I.C.: Cavity size, sorption and transport characteristics of thermally rearranged polymers. Polym. 52, 2244–2254 (2011)
De Angelis, M.G.: Solubility coefficient (S). In: Drioli, E., Giorno, L. (eds.) Encyclopedia of Membranes, pp. 1–5. Springer, Berlin (2015). doi:10.1007/978-3-642-40872-4_631-1
Alexander, S.S.: Polymers for gas separations: the next decade. J. Membr. Sci. 94, 1–65 (1994)
Ghosal, K., Freeman, B.D.: Gas separation using polymer membranes: an overview. Polym. Adv. Technol. 5, 673–697 (1994)
Freeman, B.D., Pinnau, I.: Polymer Membranes for Gas and Vapor Separation. American Chemical Society, Washington, D.C. (1999)
Tait, P.G.: Report on some of the physical properties of fresh water and sea, Report on the scientific results of the voyage of the H.M.S. Challenger during the years 1873–1876. Phys. Chem. 2, 1–76 (1988)
Zoller, P.: Specific volume of polysulfone as a function of temperature and pressure. J. Polym. Sci., Part B: Polym. Phys. 16, 1261–1275 (1978)
Zoller, P.: A study of the pressure-volume-temperature relationships of four related amorphous polymers: polycarbonate, polyarylate, phenoxy, and polysulfone. J. Polym. Sci., Part B: Polym. Phys. 20, 1453–1464 (1982)
Cuthbert, T.R., Wagner, N.J., Paulaitis, M.E., Murgia, G., D’Aguanno, B.: Molecular dynamics simulation of penetrant diffusion in amorphous polypropylene: diffusion mechanisms and simulation size effects. Macromolecules 32, 5017–5028 (1999)
Robeson, L.M.: Polymer membranes for gas separation. Curr. Opin. Solid State Mater. Sci. 4, 549–552 (1999)
McHattie, J.S., Koros, W.J., Paul, D.R.: Gas transport properties of polysulphones: 1. role of symmetry of methyl group placement on bisphenol rings. Polymer 32, 840–850 (1991)
Aitken, C.L., Koros, W.J., Paul, D.R.: Effect of structural symmetry on gas transport properties of polysulfones. Macromolecules 25, 3424–3434 (1992)
Ghosal, K., Chern, R.T., Freeman, B.D., Daly, W.H., Negulescu, I.I.: Effect of basic substituents on gas sorption and permeation in polysulfone. Macromolecules 29, 4360–4369 (1996)
Timmerhaus, K.D.: Advances in Cryogenic Engineering. Springer, US (1995). doi:10.1007/978-1-4613-9847-9
de Oliveira, M.J.: Equilibrium Thermodynamics. Springer, Heidelberg (2013). doi:10.1007/978-3-642-36549-2
Ohlrogge, K., Stürken, K.: Membranes: separation of organic vapors from gas streams. In: Ullmann’s Encyclopedia of Industrial Chemistry. Wiley-VCH Verlag GmbH & Co. KGaA (2000)
Acknowledgement
This work is done with the financial support from Universiti Teknologi PETRONAS.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2017 Springer Nature Singapore Pte Ltd.
About this paper
Cite this paper
Lock, S.S.M. et al. (2017). Elucidation on the Effect of Operating Temperature to the Transport Properties of Polymeric Membrane Using Molecular Simulation Tool. In: Mohamed Ali, M., Wahid, H., Mohd Subha, N., Sahlan, S., Md. Yunus, M., Wahap, A. (eds) Modeling, Design and Simulation of Systems. AsiaSim 2017. Communications in Computer and Information Science, vol 752. Springer, Singapore. https://doi.org/10.1007/978-981-10-6502-6_40
Download citation
DOI: https://doi.org/10.1007/978-981-10-6502-6_40
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-10-6501-9
Online ISBN: 978-981-10-6502-6
eBook Packages: Computer ScienceComputer Science (R0)