Molecular simulation of CO2/CH4 permeabilities in polyamide-imide isomers

Journal of Membrane Science

Volumn 348, Issue 1-2, 2010, Pages 204-212

  Chen, Yu ^a   Liu, Qing Lin ^a   Zhu, Ai Mei ^a   Zhang, Qiu Gen ^a   Wu, Jian Yang ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

Diffusion; Molecular simulations; Polyamide imides; Separation

Indexed keywords

DIFFUSION PROPERTIES; FRACTIONAL FREE VOLUME; GLASS TRANSITION TEMPERATURE; HEXAFLUOROPROPANE DIANHYDRIDE (6FDA); MOLECULAR SIMULATIONS; PERMSELECTIVITIES; STRUCTURAL DEPENDENCE; STRUCTURE PROPERTY RELATIONSHIPS;

AMINES; CAPILLARITY; DIFFUSION; GLASS TRANSITION; MOLECULAR SIEVES; POLYAMIDEIMIDES; SIEVES; SORPTION;

ISOMERS;

2,2 BIS(3,4 DECARBOXYPHENYL)HEXAFLUOROPROPANE DIANHYDRIDE; CARBON DIOXIDE; METHANE; N,N BIS (AMINOPHENYL)PERFLUOROALKANE ALPHA,OMEGA DICARBOXAMIDE DIAMINE; POLYAMIDE; TETRAFLUOROETHYLENE; UNCLASSIFIED DRUG;

ARTICLE; CONTROLLED STUDY; DIFFUSION; GLASS TRANSITION TEMPERATURE; ISOMERISM; MEMBRANE PERMEABILITY; MEMBRANE TECHNOLOGY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SEPARATION TECHNIQUE; STRUCTURE ACTIVITY RELATION; X RAY DIFFRACTION;

EID: 73149084852     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2009.11.002     Document Type: Article

References (44)

1. Baker R.W. Membrane Technology and Applications. 2nd ed. (2004), J. Wiley, New York
2. 2 gas separation membranes for the capture of carbon dioxide from power plant flue gases. J. Membr. Sci. 279 (2006) 1-49
3. 2 capture by aqueous amines. Ind. Eng. Chem. Res. 45 (2006) 2457-2464
4. Huang S.H., Hu C.C., Lee K.R., Liaw D.J., and Lai J.Y. Gas separation properties of aromatic poly(amide-imide) membranes. Eur. Polym. J. 42 (2006) 140-148
5. Mehdipour-Ataei S., and Zigheimat F. Soluble poly(amide imide)s containing oligoether spacers. Eur. Polym. J. 43 (2007) 1020-1026
6. Khoee S., Sadeghi F., and Zamani S. Preparation, characterization and fluorimetric studies of novel photoactive poly(amide-imide) from 1-naphthaldehyde and 2,6-diaminopyridine by microwave-irradiation. J. Photochem. Photobiol. A: Chem. 189 (2007) 30-38
7. Patil P.S., Pal R.R., Salunkhe M.M., Maldar N.N., and Wadgaonkar P.P. Synthesis of aromatic poly(amide-imide)s from novel diimide-diacid (DIDA) containing sulphone and bulky pendant groups by direct poly condensation with various diamines. Eur. Polym. J. 43 (2007) 5047-5054
8. 2 separations. J. Membr. Sci. 320 (2008) 65-72
9. Wang Y., Jiang L., Matsuurac T., Chung T.S., and Goha S.H. Investigation of the fundamental differences between polyamide-imide (PAI) and polyetherimide (PEI) membranes for isopropanol dehydration via pervaporation. J. Membr. Sci. 318 (2008) 217-226
10. 4 separation Part 2. Suppression of plasticization. J. Membr. Sci. 214 (2003) 57-69
11. Cao C., Chung T.S., Lui Y., Wang R., and Pramoda K.P. Chemical cross-linking modification of 6FDA-2,6-DAT hollow fiber membranes for natural gas separation. J. Membr. Sci. 216 (2003) 257-268
12. 4. Chem. Ind. Eng. Prog. 26 (2007) 1075-1079
13. Aitken C.L., Koros W.J., and Paul D.R. Effect of structural symmetry on gas transport properties of polysulfones. Macromolecules 25 (1992) 3424-3434
14. Coleman M.R., and Koros W.J. Conditioning of fluorine-containing polyimides. 2. Effect of conditioning protocol at 8% volume dilation on gas transport properties. Macromolecules 32 (1999) 3106-3133
15. Coleman M.R., and Koros W.J. Isomeric polyimides based on fluorinated dianydrides and diamines for gas separation applications. J. Membr. Sci. 50 (1990) 285-297
16. Schneider H.A., Steinhauser N., and Mülhaupt R. Influence of flexible oligo(tetrafluoroethene) segments on the glass temperature of poly(aramide)s and poly(amide imide)s. Polym. Bull. 32 (1994) 339-346
17. Xu Z.K., Böhning M., and Springer J. Gas transport properties of highly fluorinated polyamideimides. Polymer 38 (1997) 581-588
18. Hofmann D., Fritz L., Ulbrich J., Schepers C., and Bohning M. Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials. Macromol. Theory Simul. 9 (2000) 293-327
19. Neyertz S., and Brown D. Influence of system size in molecular dynamics simulations of gas permeation in Glassy polymers. Macromolecules 37 (2004) 10109-10122
20. Neyertz S. Molecular dynamics simulations of helium permeation in polyimides with a bulky dianhydride and a fluorinated diamine. Macromol. Theory Simul. 16 (2007) 513-524
21. Neyertz S., and Brown D. Molecular dynamics simulations of oxygen transport through a full atomistic polyimide membrane. Macromolecules 41 (2008) 2711-2721
22. Sridhar S., Smitha B., Mayor S., Prathab B., and Aminabhavi T.M. Gas permeation properties of polyamide membrane prepared by interfacial polymerization. J. Mater. Sci. 42 (2007) 9392-9401
23. Richeton J., Ahzi S., Vecchio K.S., Jiang K.C., and Adharapurapu R.R. Influence of temperature and strain rate on the mechanical behavior of three amorphous polymers: characterization and modeling of the compressive yield stress. Int. J. Solids Struct. 43 (2006) 2318-2335
24. Schmidtke E., Günther-Schade K., Hofmann D., and Faupel F. The distribution of the unoccupied volume in glassy polymers. J. Mol. Graph. Model. 22 (2004) 309-316
25. Hofmann D., Ulbrich J., Fritsch D., and Paul D. Molecular modeling simulation of gas transport in amorphous polyimide and poly (amide imide) membrane materials. Polymer 37 (1996) 4773-4785
26. Metropolis N., Resenbluth A.W., Rosenbluth M.N., Teller A.H., and Teller E. Equation of state calculations by fast computing machines. J. Chem. Phys. 21 (1953) 1087-1109
27. Fried J.R., and Ren P. The atomistic simulation of the gas permeability of poly (organophosphazenes). Part 1. Poly (dibutoxyphosphazenes). Comput. Theor. Polym. Sci. 10 (2000) 447-463
28. Wang X.Y., Hill A.J., Freeman B.D., and Sanchez I.C. Structural, sorption and transport characteristics of an ultrapermeable polymer. J. Membr. Sci. 314 (2008) 15-23
29. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase application-overview with details on alkane and benzene compounds. J. Phys. Chem. B 102 (1998) 7338-7364
30. Sun H. Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters. J. Comput. Chem. 15 (1995) 752-768
31. Sun H., Ren P., and Fried J.R. The COMPASS force field: parameterization and validation for phosphazenes. Comput. Theor. Polym. Sci. 8 (1998) 229-246
32. Pant P.V.K., and Boyd R.H. Simulation of diffusion of small-molecule penetrants in polymers. Macromolecules 25 (1992) 494-495
33. Martyna G.J., Tuckerman M.E., Tobias D.J., and Klein M.L. Explicit reversible integrators for extended systems dynamics. Mol. Phys. 87 (1996) 1117-1157
34. Liang T., Yang X., and Zhang X. Prediction of polyimide materials with high glass transition temperatures. J. Polym. Sci. Part B: Polym. Phys. 39 (2001) 2243-2251
35. Jawalkar S.S., and Aminabhavi T.M. Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly {(1,5-naphthalene)-co-[1,4-durene-2,2′-bis(3,4-dicarbonxyl phenyl) hexafluoropropane diimide]}. Polym. Int. 56 (2007) 928-934
36. Lim S.Y., and Tsotsis T.T. Molecular simulation of diffusion and sorption of gases in an amorphous polymer. J. Chem. Phys. 119 (2003) 496-502
37. Patel R.R., Mohanraj R., and Pittman C.U. Properties of polystyrene and polymethyl methacrylate copolymers of polyhedral oligomeric silsesquioxanes: a molecular dynamics study. J. Polym. Sci. Part B: Polym. Phys. 44 (2006) 234-248
38. Sperling L.H. Introduction to Physical Polymer Science. 3rd ed. (2001), Wiley-Interscience, New York
39. Lozano A.E., de la Campa J.G., and Abajo De. Aromatic polyamides and polyimides derived from 3,3′-diaminobiphenyl: synthesis, characterization, and molecular simulation study. J. Polym. Sci. Part A: Polym. Chem. 37 (1999) 4646-4655
40. Mi Y., Stern S.A., and Trohalaki S. Dependence of the gas permeability of some polyimide isomers on their intrasegmental mobility. J. Membr. Sci. 77 (1993) 41-48
41. Stern S.A., Liu Y., and Feld W.A. Structure/permeability relationships of polyimides with branched or extended diamine moieties. J. Polym. Sci. Part B: Polym. Phys. 31 (1993) 939-951
42. Connolly M.L. Computation of molecular volume. J. Am. Chem. Soc. 107 (1985) 1118-1124
43. Neyertz S., and Tutorial:. Molecular dynamics simulations of microstructure and transport phenomena in glassy polymers. Soft Mater. 4 (2006) 15-83
44. Liu Q.L., and Huang Y. Transport behavior of oxygen and nitrogen through organasilicon-containing polystyrenes by molecular simulation. J. Phys. Chem. B 110 (2006) 17375-17382