A novel multiscale method for the prediction of the volumetric and gas solubility behavior of high-T g polyimides

Fluid Phase Equilibria

Volumn 333, Issue , 2012, Pages 87-96

  Minelli, Matteo ^a,b   De Angelis, Maria Grazia ^a   Hofmann, Dieter ^c  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b Advanced Applications in Mechanical Engineering and Materials Technology   (Italy)

^c FRAUNHOFER INSTITUTE FOR APPLIED POLYMER RESEARCH   (Germany)

Author keywords

Equations of State (EoS); Glassy polymers; Molecular Dynamics (MD); Multiscale simulation methods; Polyimides; Solubility

Indexed keywords

EQUATION OF STATE; EXPERIMENTAL VALUES; GAS SOLUBILITY; GLASSY POLYMERS; HIGH-T; MULTI-SCALE SIMULATION METHOD; MULTISCALE METHOD; NON EQUILIBRIUM; NONEQUILIBRIUM MODEL; PC-SAFT; PERTURBED-CHAIN STATISTICAL ASSOCIATING FLUID THEORIES; POLYMER DENSITIES; PRESSURE-VOLUME-TEMPERATURE BEHAVIORS; SIMULATED DATA;

CARBON DIOXIDE; COMPUTER SIMULATION; EQUATIONS OF STATE OF GASES; MOLECULAR DYNAMICS; POLYIMIDES; SOLUBILITY; SORPTION; SULFUR DIOXIDE;

POLYMERS;

EID: 84865999336     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2012.07.012     Document Type: Article

References (121)

1. Wijmans J.G., Baker R.W. J. Membr. Sci. 1995, 107:1-21.
2. Matteucci S., Yampolskii Y.P., Freeman B.D., Pinnau I. Materials Science of Membranes for Gas and Vapor Separation 2006, 1-47. John Wiley & Sons, New York, (Chapter 1). Y.P. Yampolskii, I. Pinnau, B.D. Freeman (Eds.).
3. Grate J.W., Abraham M.H. Sens. Actuators B - Chem. 1991, 3:85-111.
4. Adhikari B., Majumdar S. Prog. Polym. Sci. 2004, 29:699-766.
5. Masi P., Paul D.R. J. Membr. Sci. 1982, 12:137-151.
6. Del Nobile M.A., Mensitieri G., Manfredi C., Arpaia A., Nicolais L. Polym. Adv. Technol. 1996, 7:409-417.
7. Seifert B., Mihanetzis G., Groth T., Albrecht W., Richau K., Missirlis Y., Paul D., von Sengbusch G. Artif. Organs 2002, 26:189-199.
8. Krause B., Diekmann K., van der Vegt N.F.A., Wessling M. Macromolecules 2002, 35:1738-1745.
9. Sanchez I.C., Lacombe R.H. J. Phys. Chem. 1976, 80:2352-2362.
10. Lacombe R.H., Sanchez I.C. J. Phys. Chem. 1976, 80:2568-2580.
11. Sanchez I.C., Lacombe R.H. Macromolecules 1978, 11:1145-1156.
12. Sanchez I.C., Rodgers P.A. Pure Appl. Chem. 1990, 62:2107-2114.
13. Chapman W.G., Gubbins K.E., Jackson G., Radosz M. Fluid Phase Equilib. 1989, 52:31-38.
14. Chapman W.G., Gubbins K.E., Jackson G., Radosz M. Ind. Eng. Chem. Res. 1990, 29:1709-1721.
15. Huang S.H., Radosz M. Ind. Eng. Chem. Res. 1990, 29:2284-2294.
16. Gross J., Sadowski G. Ind. Eng. Chem. Res. 2001, 40:1244-1260.
17. Song Y., Lambert S.M., Prausnitz J.M. Macromolecules 1994, 27:441-448.
18. Song Y., Hino T., Lambert S.M., Prausnitz J.M. Fluid Phase Equilib. 1996, 117:69-76.
19. Hino T., Prausnitz J.M. Fluid Phase Equilib. 1997, 138:105-130.
20. Flory P.J. J. Chem. Phys. 1941, 9:660-661.
21. Flory P.J. J. Chem. Phys. 1942, 10:51-61.
22. Abrams M.M., Prausnitz J.M. AIChE J. 1975, 21:116-128.
23. Elbro H.S., Fredenslund A., Rasmussen P. Macromolecules 1990, 23:4707-4714.
24. Barrer R.M., Barrie J.A., Slater J. J. Polym. Sci. 1958, 27:177-197.
25. Bondar V.I., Kamiya Y., Yampol'skii Y.P. J. Polym. Sci. B: Polym. Phys. 1996, 34:369-378.
26. Doghieri F., Quinzi M., Rethwisch D.G., Sarti G.C. Predicting gas solubility in glassy polymers through non-equilibrium EOS. Advanced Materials for Membrane Separations 2004, 876:74-90. ACS Symposium Series, ACS, Washington, DC.
27. Giacinti Baschetti M., De Angelis M.G., Doghieri F., Sarti G.C. Solubility of gases in polymeric membranes. Chemical Engineering: Trends and Developments 2005, 41-61. Wiley, Chichester (UK). M.A. Galan, E. Martin del Valle (Eds.).
28. Doghieri F., Quinzi M., Rethwisch D.G., Sarti G.C. Predicting gas solubility in glassy polymers through non-equilibrium EOS. Materials Science of Membrane for Gas and Vapor Separations 2006, 137-158. J. Wiley, New York. Y.P. Yampolskii, I. Pinnau, B.D. Freeman (Eds.).
29. De Angelis M.G., Sarti G.C. Annu. Rev. Chem. Biomol. Eng. 2011, 2:97-120.
30. Zoller P., Walsh D. Standard Pressure-Volume-Temperature Data for Polymers 1995, Technomic, Lancaster, PA.
31. Galizia M., De Angelis M.G., Sarti G.C. J. Membr. Sci. 2012, 405-406:201-211.
32. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1987, Clarendon, Oxford.
33. Panagiotopoulos A.Z., Suter U.W., Reid R.C. Ind. Eng. Chem. Fundam. 1986, 25:525-535.
34. Widom B.J. J. Chem. Phys. 1963, 39:2808-2812.
35. Boulougouris G.C., Economou I.G., Theodorou D.N. Mol. Phys. 1999, 96:905-913.
36. Siegert M.R., Heuchel M., Hofmann D. J. Comput. Chem. 2007, 28:877-889.
37. Spyriouni T., Boulougouris G.C., Theodorou D.N. Macromolecules 2009, 42:1759-1769.
38. De Angelis M.G., Boulougouris G.C., Theodorou D.N. J. Phys. Chem. B 2010, 114:6233-6246.
39. Pandiyan S., Brown D., Neyertz S., van der Vegt N.F.A. Macromolecules 2010, 43:2605-2621.
40. Heuchel M., Hofmann D., Pullumbi P. Macromolecules 2004, 37:201-214.
41. Heuchel M., Bohning M., Holck O., Siegert M.R., Hofmann D. J. Polym. Sci. B 2006, 44:1874-1897.
42. Van Der Vegt N.F.A., Briels W.J., Wessling M., Strathmann H. J. Chem. Phys. 1999, 110:11061-11069.
43. Zhang L., Xiao Y., Chung T.S., Jiang J. Polymer 2010, 51:4439-4447.
44. Fermeglia M., Pricl S. AIChE J. 1999, 45:2619-2627.
45. Kanellopoulos V., Mouratides D., Pladis P., Kiparissides C. Ind. Eng. Chem. Res. 2006, 45:5870-5878.
46. Fermeglia M., Pricl S. AIChE J. 2001, 47:2371-2382.
47. Li Z.W., Lu Z.Y., Sun Z.Y., Li Z.S., An L.J. J. Phys. Chem. B 2007, 111:5934-5940.
48. Choi K., Jo W.H., Hsu S.L. Macromolecules 1998, 31:1366-1372.
49. van Amerongen G.J. Rubber Chem. Technol. 1964, 37:1065-1152.
50. Meares P. J. Am. Chem. Soc. 1954, 76:3415-3422.
51. Barbari T.A., Koros W.J., Paul D.R. J. Polym. Sci. B: Polym. Phys. 1988, 26:729-744.
52. Moore T.T., Koros W.J. J. Appl. Polym. Sci. 2007, 104:4053-4059.
53. D. Punsalan, A Sorption and Dilation Investigation of Amorphous Glassy Polymers and Physical Aging, PhD Dissertation, University of Texas, Austin, 2001.
54. Uriarte C., Alfageme J., Iruin J.J. Eur. Polym. J. 1998, 34:1405-1413.
55. Toi K., Nakamura T., Ito T., Kasai T. J. Appl. Polym. Sci. 1998, 69:1013-1017.
56. Uragami T., Hopfenberg H.B., Koros W.J., Yang D.K., Stannett V.T., Chern R.T. J. Polym. Sci. B: Polym. Phys. 1986, 24:779-792.
57. Felder R.M., Patton C.J., Koros W.J. J. Polym. Sci.: Polym. Phys. Ed. 1981, 19:1895-1909.
58. O'Brien K.C., Koros W.J., Husk G.R. Polym. Eng. Sci. 1987, 27:211-217.
59. Chern R.T., Koros W.J., Yui B., Hopfenberg H.B., Stannett V.T. J. Polym. Sci.: Polym. Phys. Ed. 1984, 22:1061-1084.
60. Grüger A., Gotthardt P., Pönitsch M., Brion H.G., Kirchheim R. J. Polym. Sci. B: Polym. Phys. 1998, 36:483-494.
61. Gotthardt P., Grüger A., Brion H.G., Plaetschke R., Kirchheim R. Macromolecules 1997, 30:8058-8065.
62. Wrasidlo W. J. Macromol. Sci. B Phys. 1972, 6:559-570.
63. Sun H., Rigby D. Spectrochim. Acta A 1997, 53:1301-1323.
64. Rigby D., Sun H., Eichinger B.E. Polym. Int. 1997, 44:311-330.
65. Theodorou D.N., Suter U.W. Macromolecules 1985, 18:1467-1478.
66. Theodorou D.N., Suter U.W. Macromolecules 1986, 19:139-154.
67. Hofmann D., Entrialgo-Castano M., Lerbret A., Heuchel M., Yampolskii Y. Macromolecules 2003, 36:8528-8538.
68. Hölck O., Siegert M.R., Heuchel M., Böhning M. Macromolecules 2006, 39:9590-9604.
69. Yani Y., Lamm M.H. Polymer 2009, 50:1324-1332.
70. Li M., Liu X.Y., Qin J.Q., Gu Y. Express Polym. Lett. 2010, 3:665-675.
71. http://accelrys.com/products/datasheets/synthia.pdf.
72. Hedenqvist M.S., Bharadwaj R., Boyd R.H. Macromolecules 1998, 31:1556-1564.
73. Yu K., Li Z., Sun J. Macromol. Theory Simul. 2001, 10:624-633.
74. Zhang J., Liang Y., Yan J., Lou J. Polymer 2007, 48:4900-4905.
75. Liang T., Yang X., Zhang X. J. Polym. Sci. B: Polym. Phys. 2001, 39:2243-2251.
76. Doghieri F., Sarti G.C. Macromolecules 1996, 29:7885-7896.
77. Doghieri F., Sarti G.C. J. Membr. Sci. 1998, 147:73-86.
78. Sarti G.C., Doghieri F. Chem. Eng. Sci. 1998, 53:3435-3447.
79. Punsalan D., Koros W.J. Polymer 2005, 46:10214-10220.
80. De Angelis M.G., Merkel T.C., Bondar V.I., Freeman B.D., Doghieri F., Sarti G.C. Macromolecules 2002, 35:1276-1288.
81. Wissinger G., Paulaitis M.E. J. Polym. Sci. B: Polym. Phys. 1987, 25:2497-2510.
82. Jordan S.S., Koros W.J. Macromolecules 1995, 28:2228-2235.
83. Fleming G.K., Koros W.J. Macromolecules 1990, 23:1353-1360.
84. Giacinti Baschetti M., Doghieri F., Sarti G.C. Ind. Eng. Chem. Res. 2001, 40:3027-3037.
85. Ferrari M.C., Galizia M., De Angelis M.G., Sarti G.C. Ind. Eng. Chem. Res. 2010, 49:11920-11935.
86. De Angelis M.G., Merkel T.C., Bondar V.I., Freeman B.D., Doghieri F., Sarti G.C. Macromolecules 2002, 35:1276-1288.
87. Hariharan R., Freeman B.D., Carbonell R.G., Sarti G.C. J. Appl. Polym. Sci. 1993, 50:1781-1795.
88. Chapman W.G., Jackson G., Gubbins K.E. Mol. Phys. 1988, 65:1057-1079.
89. Wertheim M.S. J. Stat. Phys. 1984, 35:19-34.
90. Wertheim M.S. J. Stat. Phys. 1984, 35:35-47.
91. Wertheim M.S. J. Stat. Phys. 1986, 42:459-476.
92. Wertheim M.S. J. Stat. Phys. 1986, 42:477-492.
93. Johnson J.K., Müller E.A., Gubbins K.E. J. Phys. Chem. 1994, 98:6413-6419.
94. Gil-Villegas A., Galindo A., Whitehead P.J., Mills S.J., Jackson G., Burgess A.N. J. Chem. Phys. 1997, 106:4168-4186.
95. Huang S.H., Radosz M. Ind. Eng. Chem. Res. 1991, 30:1994-2005.
96. Chen S.S., Kreglewski A., Ber A. Bunsen-Ges 1977, 81:1048-1052.
97. Barker J.A., Henderson D. J. Chem. Phys. 1967, 47:4714-4721.
98. http://www.cctplastics.com/.
99. http://www.ajedium.com/.
100. http://www.boedeker.com/.
101. Dlubek G., Pionteck J., Rätzke K., Kruse J., Faupel F. Macromolecules 2008, 41:6125-6133.
102. Zoller P. J. Polym. Sci.: Polym. Phys. Ed. 1982, 20:1453-1465.
103. Kilburn D., Dlubek G., Pionteck J., Alam M.A. Polymer 2006, 47:7774-7785.
104. Lyulin A.V., Balabaev N.K., Michels M.A.J. Macromolecules 2003, 36:8574-8575.
105. Buchholz J., Paul W., Varnik F., Binder K. J. Chem. Phys. 2002, 117:7364-7372.
106. Soldera A., Metatla N. Phys. Rev. E 2006, 74:061803.
107. Chang R.Y., Chen C.H., Su K.S. Polym. Eng. Sci. 1996, 36:1789-1795.
108. Giordano M., Russo M., Capoluongo P., Cusano A., Nicolais L. J. Non-Cryst. Solids 2005, 351:515-522.
109. Moynihan C.T., Easteal A.J., Wilder J. J. Phys. Chem. 1974, 78:2673-2677.
110. Fan C.F., Gagin T., Shi W., Smith K.A. Macromol. Theory Simul. 1997, 6:83-102.
111. Soldera A. Macromol. Symp. 1998, 133:21-32.
112. Marque G., Neyertz S., Verdu J., Prunier V., Brown D. Macromolecules 2008, 41:3349-3362.
113. Okamoto K.I., Tanihara N., Watanabe H., Tanaka K., Kita H., Nakamura A., Kusuki Y., Nakagawa K. J. Polym. Sci. B: Polym. Phys. 1992, 30:1223-1231.
114. Vankelecom I.F.J., Merckx E., Luts M., Uytterhoeven J.B. J. Phys. Chem. 1995, 99:13187-13192.
115. Kapton® Polyimide Film-Summary of Properties, E.I. Du Pont Company, 1981.
116. De Angelis M.G., Merkel T.C., Bondar V.I., Freeman B.D., Doghieri F., Sarti G.C. J. Polym. Sci. Part B, Polym. Phys. 1999, 37:3011-3026.
117. Stoll J., Vrabec J., Hasse H. AIChE J. 2003, 49:2187-2198.
118. Okamoto K.I., Tanaka K., Yokoshi O., Kita H. J. Polym. Sci. B: Polym. Phys. 1989, 27:643-854.
119. Wessling M., van der Boomgaard T., Mulder M.H.V., Smolders C.A. Makromol. Chem. - Macromol. Symp. 1993, 70/71:379-396.
120. Wijmans J.G. J. Membr. Sci. 2004, 237:39-50.
121. Volkov V.V., Bokarev A.K., Durgar'yan S.G. Polym. Sci. U.S.S.R. 1984, 26:1447-1453.