Polymers of intrinsic microporosity for gas permeation: a molecular simulation study

References

• Maier , G. 1998 . Gas separation with polymer membranes . Angew. Chem. Int. Ed. , 37 : 2960 – 2974 .
   PubMed Web of Science ®Google Scholar
• Baker , R.W. 2002 . Future directions of membrane gas separation technology . Ind. Eng. Chem. Res. , 41 : 1393 – 1411 .
   Web of Science ®Google Scholar
• Ockwig , N.W. and Nenoff , T.M. 2007 . Membranes for hydrogen separation . Chem. Rev. , 107 : 4078 – 4110 .
   PubMed Web of Science ®Google Scholar
• Shao , L. , Low , B.T. , Chung , T.-S. and Greenberg , A.R. 2009 . Polymeric membranes for the hydrogen economy: Contemporary approaches and prospects for the future . J. Membr. Sci. , 327 : 18 – 31 .
   Web of Science ®Google Scholar
• Bernardo , P. , Drioli , E. and Golemme , G. 2009 . Membrane gas separation: A review/state of the art . Ind. Eng. Chem. Res. , 48 : 4638 – 4663 .
   Web of Science ®Google Scholar
• Xiao , Y. , Chung , T.-S. , Guan , H.M. and Guiver , M.D. 2007 . Synthesis, cross-linking and carbonization of co-polyimides containing internal acetylene units for gas separation . J. Membr. Sci. , 302 : 254 – 264 .
   Google Scholar
• Low , B.T. , Chung , T.S. , Chen , H. , Jean , Y.-C. and Pramoda , K.P. 2009 . Tuning the free volume cavities of polyimide membranes via the construction of pseudo-interpenetrating networks for enhanced gas separation performance . Macromolecules , 42 : 7042 – 7054 .
   Google Scholar
• Hu , X. , Cong , H. , Shen , Y. and Radosz , M. 2007 . Nanocomposite membranes for co2 separations: Silica/brominated poly(phenylene oxide) . Ind. Eng. Chem. Res. , 46 : 1547 – 1551 .
   Google Scholar
• Ribeiro , C.U.P. and Freeman , B.D. 2008 . Sorption, dilation, and partial molar volumes of carbon dioxide and ethane in cross-linked poly(ethylene oxide) . Macromolecules , 41 : 9458 – 9468 .
   Google Scholar
• Yave , W. , Car , A. , Funari , S.S. , Nunes , S.P. and Peinemann , K.-V. 2009 . CO2-philic polymer membrane with extremely high separation performance . Macromolecules , 43 : 326 – 333 .
   Google Scholar
• Fried , J.R. , Sadat-Akhavi , M. and Mark , J.E. 1998 . Molecular simulation of gas permeability: Poly(2,6-dimethyl-1,4-phenylene oxide) . J. Membr. Sci. , 149 : 115 – 126 .
   Google Scholar
• Abou-Hussein , R. , Wu , S. , Zhang , L. and Mark , J.E. 2008 . Effects of some structural features of poly(dimethylsiloxane) on its unusually high gas permeabilities . J. Inorg. Organomet. Polym. Mater , 18 : 100 – 103 .
   Google Scholar
• Heuchel , M. , Hofmann , D. and Pullumbi , P. 2004 . Molecular modeling of small-molecule permeation in polyimides and its correlation to free-volume distributions . Macromolecules , 37 : 201 – 214 .
   Web of Science ®Google Scholar
• Heuchel , M. , Böhning , M. , Hölck , O. , Siegert , M.R. and Hofmann , D. 2006 . Atomistic packing models for experimentally investigated swelling states induced by CO2 in glassy polysulfone and poly(ether sulfone) . J. Polym. Sci. B Polym.: Phys. , 44 : 1874 – 1897 .
   Google Scholar
• Karayiannis , N.C. , Mavrantzas , V.G. and Theodorou , D.N. 2004 . Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate) . Macromolecules , 37 : 2978 – 2995 .
   Web of Science ®Google Scholar
• Spyriouni , T. , Boulougouris , G.C. and Theodorou , D.N. 2009 . Prediction of sorption of CO2 in glassy atactic polystyrene at elevated pressures through a new computational scheme . Macromolecules , 42 : 1759 – 1769 .
   Web of Science ®Google Scholar
• Neyertz , S. , Douanne , A. and Brown , D. 2005 . Effect of interfacial structure on permeation properties of glassy polymers . Macromolecules , 38 : 10286 – 10298 .
   Google Scholar
• Neyertz , S. and Brown , D. 2008 . Molecular dynamics simulations of oxygen transport through a fully atomistic polyimide membrane . Macromolecules , 41 : 2711 – 2721 .
   Web of Science ®Google Scholar
• Budd , P.M. , Ghanem , B. , Msayib , K. , McKeown , N.B. and Tattershall , C. 2003 . A nanoporous network polymer derived from hexaazatrinaphthylene with potential as an adsorbent and catalyst support . J. Mater. Chem. , 13 : 2721 – 2726 .
   Web of Science ®Google Scholar
• McKeown , N.B. , Budd , P.M. , Msayib , K.J. , Ghanem , B.S. , Kingston , H.J. , Tattershall , C.E. , Makhseed , S. , Reynolds , K.J. and Fritsch , D. 2005 . Polymers of intrinsic microporosity: Bridging the void between microporous and polymeric materials . Chem. Eur. J. , 11 : 2610 – 2620 .
   PubMedGoogle Scholar
• McKeown , N.B. and Budd , P.M. 2006 . Polymers of intrinsic microporosity: Organic materials for membrane separations, heterogeneous catalysis and hydrogen storage . Chem. Soc. Rev. , 35 : 675 – 683 .
   PubMed Web of Science ®Google Scholar
• Budd , P.M. , Msayib , K.J. , Tattershall , C.E. , Ghanem , B.S. , Reynolds , K.J. , McKeown , N.B. and Fritsch , D. 2005 . Gas separation membranes from polymers of intrinsic microporosity . J. Membr. Sci. , 251 : 263 – 269 .
   Web of Science ®Google Scholar
• Budd , P.M. , McKeown , N.B. , Ghanem , B.S. , Msayib , K.J. , Fritsch , D. , Starannikova , L. , Belov , N. , Sanfirova , O. , Yampolskii , Y. and Shantarovich , V. 2008 . Gas permeation parameters and other physicochemical properties of a polymer of intrinsic microporosity: Polybenzodioxane PIM-1 . J. Membr. Sci. , 325 : 851 – 860 .
   Web of Science ®Google Scholar
• Robeson , L.M. 1991 . Correlation of separation factor vs. permeability for polymeric membranes . J. Membr. Sci. , 62 : 165 – 185 .
   Web of Science ®Google Scholar
• Ahn , J. , Chung , W.-J. , Pinnau , I. , Song , J. , Du , N. , Robertson , G.P. and Guiver , M.D. 2010 . Gas transport behavior of mixed-matrix membranes composed of silica nanoparticles in a polymer of intrinsic microporosity (PIM-1) . J. Membr. Sci. , 346 : 280 – 287 .
   Web of Science ®Google Scholar
• Du , N. , Robertson , G.P. , Song , J. , Pinnau , I. and Guiver , M.D. 2009 . High-performance carboxylated polymers of intrinsic microporosity with tunable gas transport properties . Macromolecules , 42 : 6038 – 6043 .
   Web of Science ®Google Scholar
• Du , N. , Robertson , G.P. , Song , J. , Pinnau , I. , Thomas , S. and Guiver , M.D. 2008 . Polymers of intrinsic microporosity containing trifluoromethyl and phenylsulfone groups as materials for membrane gas separation . Macromolecules , 41 : 9656 – 9662 .
   Web of Science ®Google Scholar
• Du , N. , Robertson , G.P. , Pinnau , I. and Guiver , M.D. 2009 . Polymers of intrinsic microporosity derived from novel disulfone-based monomers . Macromolecules , 42 : 6023 – 6030 .
   Web of Science ®Google Scholar
• Ghanem , B.S. , McKeown , N.B. , Budd , P.M. , Selbie , J.D. and Fritsch , D. 2008 . High-performance membranes from polyimides with intrinsic microporosity . Adv. Mater. , 20 : 2766 – 2771 .
   PubMed Web of Science ®Google Scholar
• Heuchel , M. , Fritsch , D. , Budd , P.M. , McKeown , N.B. and Hofmann , D. 2008 . Atomistic packing model and free volume distribution of a polymer with intrinsic microporosity . J. Membr. Sci. , 318 : 84 – 99 .
   Web of Science ®Google Scholar
• Theodorou , D.N. and Suter , U.W. 1985 . Detailed molecular structure of a vinyl polymer glass . Macromolecules , 18 : 1467 – 1478 .
   Web of Science ®Google Scholar
• Smith , W. and Forester , T.R. 1996 . DL_POLY 2.0: A general-purpose parallel molecular dynamics simulation package . J. Mol. Graph. , 14 : 136 – 141 .
   PubMedGoogle Scholar
• Smith , W. , Yong , C.W. and Rodger , P.M. 2002 . DL_POLY: Application to molecular simulation . Mol. Simul. , 28 : 385 – 471 .
   Web of Science ®Google Scholar
• Sun , H. 1995 . Ab-initio calculations and force-field development for computer-simulation of polysilanes . Macromolecules , 28 : 701 – 712 .
   Web of Science ®Google Scholar
• Sun , H. , Mumby , S.J. , Maple , J.R. and Hagler , A.T. 1994 . An ab-initio cff93 all-atom force-field for polycarbonates . J. Am. Chem. Soc. , 116 : 2978 – 2987 .
   Web of Science ®Google Scholar
• Sun , H. , Mumby , S.J. , Maple , J.R. and Hagler , A.T. 1995 . Ab initio calculations on small molecule analogues of polycarbonates . J. Phys. Chem. , 99 : 5873 – 5882 .
   Web of Science ®Google Scholar
• Sun , H. and Rigby , D. 1997 . Polysiloxanes: Ab initio force field and structural, conformational and thermophysical properties . Spectrochim. Acta A: Mol. Biomol. Spectrosc. , 53 : 1301 – 1323 .
   Web of Science ®Google Scholar
• Berendsen , H.J.C. , Postma , J.P.M. , Vangunsteren , W.F. , Dinola , A. and Haak , J.R. 1984 . Molecular-dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684 – 3690 .
   Web of Science ®Google Scholar
• Nagasaka , B. , Eguchi , T. , Nakayama , H. , Nakamura , N. and Ito , Y. 2000 . Positron annihilation and 129Xe NMR studies of free volume in polymers . Radiat. Phys. Chem. , 58 : 581 – 585 .
   Google Scholar
• Ban , S. and Vlugt , T.J.H. 2008 . Zeolite microporosity studied by molecular simulation . Mol. Simul. , 35 : 1105 – 1115 .
   Google Scholar
• Bhattacharya , S. and Gubbins , K.E. 2006 . Fast method for computing pore size distributions of model materials . Langmuir , 22 : 7726 – 7731 .
   PubMed Web of Science ®Google Scholar
• Widom , B. 1963 . Some topics in theory of fluids . J. Chem. Phys. , 39 : 2808 – 2812 .
   Web of Science ®Google Scholar
• P.M. Budd, personal communication.
   Google Scholar
• Babarao , R. and Jiang , J.W. 2008 . Molecular screening of metal-organic frameworks for CO2 storage . Langmuir , 24 : 6270 – 6278 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. and Jiang , J.W. 2008 . Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study . Energy Environ. Sci. , 1 : 139 – 143 .
   Google Scholar
• Yaghi , O.M. , O'Keeffe , M. , Ockwig , N.W. , Chae , H.K. , Eddaoudi , M. and Kim , J. 2003 . Reticular synthesis and the design of new materials . Nature (London) , 423 : 705 – 714 .
   PubMed Web of Science ®Google Scholar
• El-Kaderi , H.M. , Hunt , J.R. , Mendoza-Cortes , J.L. , Cote , A.P. , Taylor , R.E. , O'Keeffe , M. and Yaghi , O.M. 2007 . Designed synthesis of 3D covalent organic frameworks . Science , 316 : 268 – 272 .
   PubMed Web of Science ®Google Scholar
• Shieh , J.J. and Chung , T.S. 1999 . Gas permeability, diffusivity, and solubility of poly(4-vinylpyridine) film . J. Polym. Sci. B: Polym. Phys. , 37 : 2851 – 2861 .
   Web of Science ®Google Scholar
• Meunier , M. 2005 . Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations . J. Chem. Phys. , 123 : 1 – 7 .
   Google Scholar
• Gestoso , P. and Meunier , M. 2008 . Barrier properties of small gas molecules in amorphous cis-1,4-polybutadiene estimated by simulation . Mol. Simul. , 34 : 1135 – 1141 .
   Web of Science ®Google Scholar
• Sarkisov , L. , Duren , T. and Snurr , R. 2004 . Molecular modelling of adsorption in novel nanoporous metal-organic materials . Mol. Phys. , 102 : 211 – 221 .
   Web of Science ®Google Scholar
• Skoulidas , A.I. and Sholl , D. 2005 . Self-diffusion and transport diffusion of light gases in metal-organic framework self-diffusion and transport diffusion of light gases in metal-organic framework . J. Phys. Chem. B , 109 : 15760 – 15768 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. and Jiang , J.W. 2008 . Diffusion and separation of CO2 and CH4 in silicalite, C168 schwarzite, and irmof-1: A comparative study from molecular dynamics simulation . Langmuir , 24 : 5474 – 5484 .
   PubMed Web of Science ®Google Scholar
• Shantarovich , V.P. , Kevdina , I.B. , Yampolskii , Y.P. and Alentiev , A.Y. 2000 . Positron annihilation lifetime study of high and low free volume glassy polymers: Effects of free volume sizes on the permeability and permselectivity . Macromolecules , 33 : 7453 – 7466 .
   Google Scholar
• Lin , H. and Freeman , B.D. 2004 . Gas solubility, diffusivity and permeability in poly(ethylene oxide) . J. Membr. Sci. , 239 : 105 – 117 .
   Web of Science ®Google Scholar
• Merkel , T.C. , Bondar , V.I. , Nagai , K. , Freeman , B.D. and Pinnau , I. 2000 . Gas sorption, diffusion, and permeation in poly(dimethylsiloxane) . J. Polym. Sci. B: Polym. Phys. , 38 : 415 – 434 .
   Web of Science ®Google Scholar
• Teplyakov , V. and Meares , P. 1990 . Correlation aspects of the selective gas permeabilities of polymeric materials and membranes . Gas Sep. Purif. , 4 : 66 – 74 .
   Google Scholar
• Breck , D.W. 1974 . Zeolite Molecular Sieves: Structure, Chemistry and Use , New York : John Wiley & Sons, Inc. .
   Google Scholar
• Poling , B.E. , Prausnitz , J.M. and O'Connell , J.P. 2000 . The Properties of Gases and Liquids , 5th ed. , New York : McGraw-Hill .
   Google Scholar