A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations
Source abstract
Abstract
Abstract Molecular dynamics simulations (MD) of pure nitrogen, pure methane and mixed nitrogen/methane sorption in two fluorinated homopolyimides, 6FDA-mPDA and 6FDA-durene, as well as in the block copolyimide 6FDA-mPDA/durene were conducted as a complement to a series of experimental studies of the corresponding dense flat membranes. These polyimides are known to vary significantly in their gas separation properties. Gas insertion in the model polymer matrices was carried out in a stepwise procedure in order to avoid pre-swelling and to mimic as close as possible the experimental approach. An iterative technique was used to determine the sorption isotherms for the single-component uptakes up to feed pressures exceeding 60 bar. A novel iterative method was also used to determine the mixed-gas uptakes at an elevated pressure in the models and under similar conditions to mixtures in natural gas processing. Volume dilation effects were also examined. Estimating the permselectivity of the polyimides exclusively from the results for pure gases can lead to erroneous conclusions.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Membrane Separation and Gas Transport · Synthesis and properties of polymers · Graphene research and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (94)
Show source-provided references
1. Faiz · Sep. Purif. Technol. · 2011 · 76 · 35110.1016/j.seppur.2010.11.005 ↗
2. Lin · Adv. Mater. · 2006 · 18 · 3910.1002/adma.200501409 ↗
3. Wind · J. Membr. Sci. · 2004 · 228 · 22710.1016/j.memsci.2003.10.011 ↗
4. Lokhandwala · J. Membr. Sci. · 2010 · 346 · 27010.1016/j.memsci.2009.09.046 ↗
5. White · J. Membr. Sci. · 1995 · 103 · 7310.1016/0376-7388(94)00313-N ↗
6. Baker · Ind. Eng. Chem. Res. · 2008 · 47 · 210910.1021/ie071083w ↗
7. K.F. Butwell, W.B. Dolan, S.M. Kuznicki, Selective removal of nitrogen from natural gas by pressure swing adsorption, USA Pat., US 6197092 B1, 2001, http://www.google.com/patents/US6197092.
8. Bernardo · Ind. Eng. Chem. Res. · 2009 · 48 · 463810.1021/ie8019032 ↗
9. P.H.M. Feron, V.V. Volkov, V.S. Khotimsky, V.V. Teplyakov, Membrane gas separation, USA Pat., US7591878 B2, 2009, http://www.google.com/patents/US7591878.
10. Keskin · J. Phys. Chem. C · 2007 · 111 · 1405510.1021/jp075290l ↗
11. Cecopieri-Gómez · J. Membr. Sci. · 2007 · 293 · 5310.1016/j.memsci.2007.01.034 ↗
12. Ghosal · Polym. Adv. Technol. · 1994 · 5 · 67310.1002/pat.1994.220051102 ↗
13. Pandey · Prog. Polym. Sci. · 2001 · 26 · 85310.1016/S0079-6700(01)00009-0 ↗
14. Favre · J. Membr. Sci. · 2004 · 229 · 24110.1016/j.memsci.2003.10.001 ↗
15. Koros · J. Membr. Sci. · 2000 · 175 · 18110.1016/S0376-7388(00)00418-X ↗
16. Yampolskii · 2006
17. V.T. Stannett, W.J. Koros, D.R. Paul, H.K. Lonsdale, R.W. Baker, Recent advances in membrane science and technology, in: Chemistry, Springer Berlin Heidelberg, Berlin, Heidelberg, 1979, pp. 69–121.10.1007/3-540-09442-3_5 ↗
18. Ghosh · 1996
19. Kim · J. Appl. Polym. Sci. · 1987 · 34 · 176710.1002/app.1987.070340433 ↗
20. Hosseini · J. Membr. Sci. · 2009 · 328 · 17410.1016/j.memsci.2008.12.005 ↗
21. Robeson · J. Membr. Sci. · 2008 · 320 · 39010.1016/j.memsci.2008.04.030 ↗
22. Kim · J. Membr. Sci. · 1988 · 37 · 4510.1016/S0376-7388(00)85068-1 ↗
23. Tanaka · J. Polym. Sci. Part B: Polym. Phys. · 1992 · 30 · 90710.1002/polb.1992.090300813 ↗
24. Kim · J. Appl. Polym. Sci. · 2000 · 77 · 275610.1002/1097-4628(20000919)77:12<2756::AID-APP240>3.0.CO;2-C ↗
25. Tanaka · J. Polym. Sci., Part B: Polym. Phys. · 1995 · 33 · 190710.1002/polb.1995.090331306 ↗
26. Wang · Polym. Bull. · 2008 · 60 · 13710.1007/s00289-007-0841-2 ↗
27. Lin · J. Membr. Sci. · 2001 · 186 · 18310.1016/S0376-7388(01)00333-7 ↗
28. Tanaka · J. Membr. Sci. · 1996 · 121 · 19710.1016/S0376-7388(96)00182-2 ↗
29. Tai-Shung · J Appl Polym Sci · 2001 · 81 · 355210.1002/app.1812 ↗
30. Cheng · J. Appl. Polym. Sci. · 2003 · 90 · 218710.1002/app.12874 ↗
31. Tanis · Phys. Chem. Chem. Phys. · 2014 · 16 · 2304410.1039/C4CP03039G ↗
32. Yahaya · Chem. Eng. J. · 2016 · 304 · 102010.1016/j.cej.2016.06.076 ↗
33. Heck · Sep. Purif. Technol. · 2017 · 173 · 18310.1016/j.seppur.2016.09.024 ↗
34. Heuchel · Desalination · 2002 · 144 · 6710.1016/S0011-9164(02)00290-4 ↗
35. McKechnie · Macromolecules · 1992 · 25 · 156210.1021/ma00031a031 ↗
36. Neyertz · Soft Mater. · 2007 · 4 · 1510.1080/15394450601155608 ↗
37. Neyertz · Macromolecules · 2009 · 42 · 852110.1021/ma901478d ↗
38. Neyertz · Macromolecules · 2013 · 46 · 243310.1021/ma302073u ↗
39. Neyertz · Macromol. Theory Simul. · 2007 · 16 · 51310.1002/mats.200700017 ↗
40. Chen · J. Appl. Polym. Sci. · 2011 · 120 · 185910.1002/app.33411 ↗
41. Wang · Polymer · 2005 · 46 · 915510.1016/j.polymer.2005.06.122 ↗
42. Jawalkar · Polym. Int. · 2007 · 56 · 92810.1002/pi.2226 ↗
43. Hofmann · Macromol. Theory Simul. · 2000 · 9 · 29310.1002/1521-3919(20000701)9:6<293::AID-MATS293>3.0.CO;2-1 ↗
44. Chen · J. Membr. Sci. · 2010 · 348 · 20410.1016/j.memsci.2009.11.002 ↗
45. Hölck · J. Membr. Sci. · 2013 · 428 · 52310.1016/j.memsci.2012.10.023 ↗
46. Velioğlu · J. Membr. Sci. · 2012 · 417–418 · 21710.1016/j.memsci.2012.06.043 ↗
47. van der Vegt · J. Chem. Phys. · 1999 · 110 · 1106110.1063/1.479042 ↗
48. Pandiyan · Macromolecules · 2010 · 43 · 260510.1021/ma902507d ↗
49. Neyertz · Macromolecules · 2010 · 43 · 781310.1021/ma1010205 ↗
50. Neyertz · Macromolecules · 2010 · 43 · 921010.1021/ma1019895 ↗
51. D. Brown, The gmq User Manual Version 5, 2013, http://www.lmops.univ-savoie.fr/brown/gmq_man_V5.pdf.
52. Clark · J. Comput. Chem. · 1989 · 10 · 98210.1002/jcc.540100804 ↗
53. M.J.T. Frisch, G.W. Schlegel, H.B. Scuseria, G.E. Robb, M.A. Cheeseman, J.R. Montgomery, Jr., J.A. Vreven, T. Kudin, K.N. Burant, J.C. Millam, J.M. Iyengar, S.S. Tomasi, J. Barone, V. Mennucci, B. Cossi, M. Scalmani, G. Rega, N. Petersson, G.A. Nakatsuji, H. Hada, M. Ehara, M. Toyota, K. Fukuda, R. Hasegawa, J. Ishida, M. Nakajima, T. Honda, Y. Kitao, O. Nakai, H. Klene, M. Li, X. Knox, J. E. Hratchian, H.P. Cross, J.B. Bakken, V. Adamo, C. Jaramillo, J. Gomperts, R. Stratmann, R.E. Yazyev, O. Austin, A.J. Cammi, R. Pomelli, C. Ochterski, J.W. Ayala, P.Y. Morokuma, K. Voth, G.A. Salvador, P. Dannenberg, J.J. Zakrzewski, V.G. Dapprich, S. Daniels, A.D. Strain, M.C. Farkas, O. Malick, D.K. Rabuck, A.D. Raghavachari, K. Foresman, J.B. Ortiz, J.V. Cui, Q. Baboul, A.G. Clifford, S. Cioslowski, J. Stefanov, B.B. Liu, G. Liashenko, A. Piskorz, P. Komaromi, I. Martin, R.L. Fox, D.J. Keith, T. Al-Laham, M.A. Peng, C.Y. Nanayakkara, A. Challacombe, M. Gill, P.M.W. Johnson, B. Chen, W. Wong, M.W. Gonzalez, C. and Pople, J. A., Gaussian 03, Gaussian, Inc, Wallingford CT, 2004, http://www.gaussian.com.
54. Ciccotti · Mol. Phys. · 1982 · 47 · 125310.1080/00268978200100942 ↗
55. Hammonds · Comput. Phys. Commun. · 1991 · 62 · 33610.1016/0010-4655(91)90105-T ↗
56. Berendsen · J. Chem. Phys. · 1984 · 81 · 368410.1063/1.448118 ↗
57. Brown · Mol. Phys. · 1995 · 84 · 57710.1080/00268979500100371 ↗
58. Ewald · Annalen der Physik · 1921 · 369 · 25310.1002/andp.19213690304 ↗
59. Vrabec · J. Phys. Chem. B · 2001 · 105 · 1212610.1021/jp012542o ↗
60. Yin · J. Comput. Chem. · 1998 · 19 · 33410.1002/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.0.CO;2-U ↗
61. Pandiyan · J. Polym. Sci. Part B: Polym. Phys. · 2009 · 47 · 116610.1002/polb.21717 ↗
62. Neyertz · J. Chem. Phys. · 2001 · 115 · 70810.1063/1.1379073 ↗
63. Lyulin · Macromolecules · 2013 · 46 · 635710.1021/ma4011632 ↗
64. Staudt-Bickel · J. Membr. Sci. · 2000 · 170 · 20510.1016/S0376-7388(99)00351-8 ↗
65. Neyertz · Macromolecules · 2005 · 38 · 1028610.1021/ma051463y ↗
66. Neyertz · J. Membr. Sci. · 2006 · 280 · 51710.1016/j.memsci.2006.02.011 ↗
67. Neyertz · Macromolecules · 2008 · 41 · 271110.1021/ma7026676 ↗
68. Neyertz · J. Membr. Sci. · 2014 · 460 · 21310.1016/j.memsci.2014.03.002 ↗
69. Neyertz · J. Membr. Sci. · 2016 · 520 · 38510.1016/j.memsci.2016.08.003 ↗
70. NIST, http://webbook.nist.gov/chemistry/fluid/, Accessed 17th July 2015, 2015.
71. Ben-Naim · J. Chem. Phys. · 1984 · 81 · 201610.1063/1.447824 ↗
72. D. Frenkel, B. Smit, Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science), Academic Press, 2001.
73. Widom · J. Chem. Phys. · 1963 · 39 · 280810.1063/1.1734110 ↗
74. Cuthbert · Macromolecules · 1997 · 30 · 305810.1021/ma960776d ↗
75. Tamai · Macromolecules · 1995 · 28 · 254410.1021/ma00111a058 ↗
76. Deitrick · J. Chem. Phys. · 1989 · 90 · 237010.1063/1.455979 ↗
77. Dömötör · J. Phys. Chem. B · 2004 · 108 · 241310.1021/jp0367427 ↗
78. Humphrey · J. Mol. Graph. · 1996 · 14 · 3310.1016/0263-7855(96)00018-5 ↗
79. Bondar · J. Polym. Sci., Part B: Polym. Phys. · 1996 · 34 · 36910.1002/(SICI)1099-0488(19960130)34:2<369::AID-POLB18>3.0.CO;2-H ↗
80. Kirchheim · Macromolecules · 1992 · 25 · 695210.1021/ma00051a036 ↗
81. Hölck · Macromolecules · 2006 · 39 · 959010.1021/ma061562r ↗
82. Ismail · Sep. Purif. Technol. · 2002 · 27 · 17310.1016/S1383-5866(01)00211-8 ↗
83. Böhning · Polymer · 1998 · 39 · 518310.1016/S0032-3861(97)10114-8 ↗
84. Pope · Macromolecules · 1990 · 23 · 298810.1021/ma00213a029 ↗
85. De Angelis · Macromolecules · 2002 · 35 · 127610.1021/ma0106090 ↗
86. De Angelis · J. Polym. Sci., Part B: Polym. Phys. · 1999 · 37 · 301110.1002/(SICI)1099-0488(19991101)37:21<3011::AID-POLB11>3.0.CO;2-V ↗
87. Bos · J. Membr. Sci. · 1999 · 155 · 6710.1016/S0376-7388(98)00299-3 ↗
88. Wessling · J. Polym. Sci., Part B: Polym. Phys. · 1995 · 33 · 137110.1002/polb.1995.090330907 ↗
89. Koros · J. Polym. Sci.: Polym. Phys. Ed. · 1980 · 18 · 981
90. Koros · J. Polym. Sci.: Polym. Phys. Ed. · 1981 · 19 · 1513
91. Humphrey · J. Mol. Graphics · 1996 · 14 · 3310.1016/0263-7855(96)00018-5 ↗
92. Antonson · Ind. Eng. Chem. Process Des. Dev. · 1977 · 16 · 46310.1021/i260064a005 ↗
93. McCandless · Ind. Eng. Chem. Process Des. Dev. · 1972 · 11 · 47010.1021/i260044a003 ↗
94. Khan · J. Membr. Sci. · 2011 · 372 · 8710.1016/j.memsci.2011.01.056 ↗