Prediction of water solubility in glassy polymers using nonequilibrium thermodynamics

Industrial and Engineering Chemistry Research

Volumn 52, Issue 36, 2013, Pages 12865-12875

  Davis, Eric M ^a   Elabd, Yossef A ^a  

^a Drexel University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NON EQUILIBRIUM THERMODYNAMICS; NON-EQUILIBRIUM THERMODYNAMIC MODEL; POLY(METHYL METHACRYLATE) (PMMA); STATISTICAL ASSOCIATING FLUID THEORY; TIME-RESOLVED FOURIER TRANSFORM INFRARED; WATER SOLUBILITIES; WATER SORPTION ISOTHERMS; WATER VAPOR ACTIVITY;

ADSORPTION ISOTHERMS; ASSOCIATION REACTIONS; CHLORINE COMPOUNDS; ESTERS; FORECASTING; GLASS; POLYVINYL CHLORIDES; QUARTZ; SOLUBILITY; STYRENE; THERMODYNAMICS;

POLYMERS;

EID: 84884193878     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie401713h     Document Type: Article

References (95)

1. Langer, R. S.; Peppas, N. A. Present and future applications of biomaterials in controlled drug delivery systems Biomaterials 1981, 2, 201-214
2. Cath, T. Y.; Childress, A. E.; Elimelech, M. Forward osmosis: Principles, applications, and recent developments J. Membr. Sci. 2006, 281, 70-87
3. Geise, G. M.; Lee, H.-S.; Miller, D. J.; Freeman, B. D.; McGrath, J. E.; Paul, D. R. Water Purification by Membranes: The Role of Polymer Science J. Polym. Sci., Part B: Polym. Phys. 2010, 48, 1685-1718
4. Mauritz, K. A.; Moore, R. B. State of Understanding of Nafion Chem. Rev. 2004, 104, 4535-4585
5. Yang, Z.; Zhang, J.; Kintner-Meyer, M. C. W.; Lu, X.; Choi, D.; Lemmon, J. P.; Liu, J. Electrochemical Energy Storage for Green Grid Chem. Rev. 2011, 111, 3577-3613
6. van der Wel, G. K.; Adan, O. C. G. Moisture in organic coatings-a review Prog. Org. Coat. 1999, 37, 1-14
7. Auras, R.; Harte, B.; Selke, S. An Overview of Polylactides as Packaging Materials Macromol. Biosci. 2004, 4, 835-864
8. Connelly, R. W.; McCoy, N. R.; Koros, W. J.; Hopfenberg, H. B.; Stewart, M. E. The Effect of Sorbed Penetrants on the Aging of Previously Dilated Glassy Polymer Powders. I. Lower Alcohol and Water Sorption in Poly(methyl Methacrylate) J. Appl. Polym. Sci. 1987, 34, 703-719
9. Del Nobile, M. A.; Mensitieri, G.; Netti, P. A.; Nicolais, L. Anomalous Diffusion in Poly-Ether-Ether-Ketone Chem. Eng. Sci. 1994, 49, 633-644
10. Frisch, H. L. Sorption and Transport in Glassy Polymers-A Review Polym. Eng. Sci. 1980, 20, 2-13
11. Hernandez, R. J.; Gavara, R. Sorption and Transport of Water in Nylon-6 Films J. Polym. Sci., Part B: Polym. Phys. 1994, 32, 2367-2374
12. Schult, K. A.; Paul, D. R. Techniques for Measurement of Water Vapor Sorption and Permeation in Polymer Films J. Polym. Sci., Part B: Polym. Phys. 1996, 61, 1865-1876
13. Schult, K. A.; Paul, D. R. Water Sorption and Transport in a Series of Polysulfones J. Polym. Sci., Part B: Polym. Phys. 1996, 34, 2805-2817
14. Schult, K. A.; Paul, D. R. Water Sorption and Transport in Blends of Polyethyloxazoline and Polyethersulfone J. Polym. Sci., Part B: Polym. Phys. 1997, 35, 993-1007
15. Schult, K. A.; Paul, D. R. Water Sorption and Transport in Blends of Poly(vinyl pyrrolidone) and Polysulfone J. Polym. Sci., Part B: Polym. Phys. 1997, 35, 655-674
16. Chang, M.-J.; Myerson, A. S.; Kwei, T. K. The Effect of Hydrogen Bonding on Vapor Diffusion in Water-Soluble Polymers J. Appl. Polym. Sci. 1997, 66, 279-291
17. Rivin, D.; Kendrick, C. E.; Gibson, P. W.; Schneider, N. S. Solubility and transport behavior of water and alcohols in Nafion Polymer 2001, 42, 623-635
18. Kelkar, A. J.; Paul, D. R. Water vapor transport in a series of polyarylates J. Membr. Sci. 2001, 181, 199-212
19. Fu, H.; Jia, L.; Xu, J. Studies on the Sulfonation of Poly(phenylene oxide) (PPO) and Permeation Behavior of Gases and Water Vapor Through Sulfonated PPO Membranes: II. Permeation Behavior of Gases and Water Vapor Through Sulfonated PPO Membranes J. Appl. Polym. Sci. 1994, 51, 1405-1409
20. Du, A.; Koo, D.; Theryo, G.; Hillmyer, M. A.; Cairncross, R. A. Water transport and clustering behavior in homopolymer and graft copolymer polylactide J. Membr. Sci. 2012, 396, 50-56
21. Rodrígez, O.; Fornasiero, F.; Arce, A.; Radke, C. J.; Prausnitz, J. M. Solubilities and diffusivities of water vapor in poly(methylmethacrylate), poly(2-hydroxyethylmethacrylate), poly(N -vinyl-2-pyrrolidone) and poly(acrylonitrile) Polymer 2003, 44, 6323-6333
22. Arce, A.; Fornasiero, F.; Rodrígez, O.; Radke, C. J.; Prausnitz, J. M. Sorption and transport of water vapor in thin polymer films at 35 C Phys. Chem. Chem. Phys. 2004, 6, 103-108
23. Zimm, B. H.; Lundberg, J. L. Sorption of Vapors By High Polymers J. Chem. Phys. 1956, 60, 425-428
24. Davis, E. M.; Minelli, M.; Giancinti Baschetti, M.; Sarti, G. C.; Elabd, Y. A. Nonequilibrium Sorption of Water in Polylactide Macromolecules 2012, 45, 7486-7494
25. Davis, E. M.; Minelli, M.; Giacinti Baschetti, M.; Elabd, Y. A. Non-Fickian Diffusion of Water in Polylactide Ind. Eng. Chem. Res. 2013, 52, 8664-8673
26. Flory, P. J. Principles in Polymer Chemistry; Cornell University Press: Ithaca, NY, 1953.
27. Flory, P. J. Thermodynamics of High Polymer Solutions J. Chem. Phys. 1941, 9, 660-661
28. Flory, P. J. Thermodynamics of High Polymer Solutions J. Chem. Phys. 1942, 10, 51-61
29. Huggins, M. L. Solutions of Long Chain Compounds J. Chem. Phys. 1941, 9, 440
30. Hancock, B. C.; Zografi, G. The Use of Solution Theories for Predicting Water Vapor Absorption by Amorphous Pharmaceutical Solids: A Test of the Flory-Huggins and Vrentas Models Pharm. Res. 1993, 10, 1262-1267
31. Zhang, J.; Zografi, G. The Relationship between BET and Free Volume-Derived Models for Water Vapor Absorption by Amorphous Solids J. Pharm. Sci. 2000, 89, 1063-1072
32. Lim, L.-T.; Britt, I. J.; Tung, M. A. Sorption and Transport of Water Vapor in Nylon 6,6 Film J. Appl. Polym. Sci. 1999, 71, 197-206
33. Cornejo-Bravo, J. M.; Siegel, R. A. Water vapour sorption behaviour of copolymers of N, N -diethylaminoethyl methacrylate and methyl methacrylate Biomaterials 1996, 17, 1187-1193
34. Koros, W. J.; Chan, A. H.; Paul, D. R. Sorption and Transport of Various Gases in Polycarbonate J. Membr. Sci. 1977, 2, 165-190
35. Paul, D. R.; Koros, W. J. Effect of Partially Immobilizing Sorption on Permeability and the Diffusion Time Lab J. Polym. Sci., Polym. Phys. Ed. 1976, 14, 675-685
36. Koros, W. J.; Paul, D. R.; Rocha, A. A. Carbon Dioxide Sorption and Transport in Polycarbonate J. Polym. Sci., Polym. Phys. Ed. 1976, 14, 687-702
37. 2 Sorption and Poly(ethylene Terephthalate) above and below the Glass Transition J. Polym. Sci., Polym. Phys. Ed. 1978, 16, 1947-1963
38. Barrer, R. M.; Barrie, J. A.; Slater, J. Sorption and Diffusion in Ethyl Cellulose. Part III. Comparison between Ethyl Cellulose and Rubber J. Polym. Sci. 1958, 27, 177-197
39. Masi, P.; Paul, D. R.; Barlow, J. W. Gas Sorption and Transport in a Copolyester and Its Blend with Polycarbonate J. Polym. Sci., Polym. Phys. Ed. 1982, 20, 15-26
40. 2 Sorption and Permeation in Poly(Acrylonitrile) J. Membr. Sci. 1980, 6, 185-201
41. Felder, R. M.; Patton, C. J.; Koros, W. J. Dual-Mode Sorption and Transport of Sulfur Dioxide in Kapton Polyimide J. Polym. Sci., Polym. Phys. Ed. 1981, 19, 1895-1909
42. Barrie, J. A.; Williams, M. J. L.; Munday, K. Sorption and Diffusion of Hydrocarbon Vapors in Glassy Polymers Polym. Eng. Sci. 1980, 20, 20-29
43. Muruganandam, N.; Koros, W. J.; Paul, D. R. Gas Sorption and Transport in Substituted Polycarbonates J. Polym. Sci., Part B: Polym. Phys. 1987, 25, 1999-2026
44. Kirchheim, R. Sorption and Partial Molar Volume of Small Molecules in Glassy Polymers Macromolecules 1992, 25, 6952-6960
45. 4 in chemically modified poly(phenylene oxide) J. Membr. Sci. 1992, 67, 191-210
46. Doghieri, F.; Sarti, G. C. Nonequilibrium Lattice Fluids: A Predictive Model for the Solubility in Glassy Polymers Macromolecules 1996, 29, 7885-7896
47. De Angelis, M. G.; Sarti, G. C.; Doghieri, F. Correlations between Penetrant Properties and Infinite Dilution Gas Solubility in Glassy Polymers: NELF Model Derivation Ind. Eng. Chem. Res. 2007, 46, 7645-7656
48. Carlà, V.; Hussain, Y.; Grant, C.; Sarti, G. C.; Carbonell, R. G.; Doghieri, F. Modeling Sorption Kinetics of Carbon Dioxide in Glassy Polymeric Films Using the Nonequilibrium Thermodynamics Approach Ind. Eng. Chem. Res. 2009, 48, 3844-3854
49. Doghieri, F.; Ghedini, M.; Quinzi, M.; Rethwisch, D. G.; Sarti, G. C. In Advanced Materials for Membrane; Pinnau, I.; Freeman, B. D., Eds.; ACS Symposium Series 876; American Chemical Society: Washington, DC, 2004; pp 55-73.
50. Carlà, V.; Wang, K.; Hussain, Y.; Efimenko, K.; Genzer, J.; Grant, C.; Sarti, G. C.; Carbonell, R. G.; Doghieri, F. Nonequilibrium Model for Sorption and Swelling of Bulk Glassy Polymer Films with Supercritical Carbon Dioxide Macromolecules 2005, 38, 10299-10313
51. Giacinti Baschetti, M.; Doghieri, F.; Sarti, G. C. Solubility in Glassy Polymers: Correlations through the Nonequilibrium Lattice Fluid Model Ind. Eng. Chem. Res. 2001, 40, 3027-3037
52. 2 Ind. Eng. Chem. Res. 2006, 45, 1183-1200
53. De Angelis, M. G.; Sarti, G. C.; Doghieri, F. NELF model prediction of the infinite dilution gas solubility in glassy polymers J. Membr. Sci. 2007, 289, 106-122
54. De Angelis, M. G.; Sarti, G. C. Solubility and Diffusivity of Gases in Mixed Matrix Membranes Containing Hydrophobic Fumed Silica: Correlations and Predictions Based on the NELF Model Ind. Eng. Chem. Res. 2008, 47, 5214-5226
55. De Angelis, M. G.; Merkel, T. C.; Bondar, V. I.; Freeman, B. D.; Doghieri, F.; Sarti, G. C. Gas Sorption and Dilation in Poly(2,2- bistrifluoromethyl-4,5-difluoro-1,3-dioxole- co -tetrafluoroethylene): Comparison of Experimental Data with Predictions of the Nonequilibrium Lattice Fluid Model Macromolecules 2002, 35, 1276-1288
56. Sarti, G. C.; Doghieri, F. Predictions of the solubility of gases in glassy polymers based on the NELF model Chem. Eng. Sci. 1998, 53, 3435-3447
57. Doghieri, F.; Sarti, G. C. Predicting the low pressure solubility of gases and vapors in glassy polymers by the NELF model J. Membr. Sci. 1998, 147, 73-86
58. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. SAFT: Equation-of-State Solution Model for Associating Fluids Fluid Phase Equilib. 1989, 52, 31-38
59. De Angelis, M. G.; Doghieri, F.; Sarti, G. C.; Freeman, B. D. Modeling gas sorption in amorphous Teflon through the non equilibrium thermodynamics for glassy polymers (NET-GP) approach Desalination 2006, 193, 82-89
60. Doghieri, F.; Ghedini, M.; Quinzi, M.; Rethwisch, D.; Sarti, G. C. Gas solubility in glassy polymers: predictions from non-equilibrium EoS Desalination 2002, 144, 73-78
61. Sarti, G. C.; De Angelis, M. G. Calculation of the Solubility of Liquid Solutes in Glassy Polymers AIChE J. 2012, 58, 292-301
62. Arndt, M. C.; Sadowski, G. Modeling Poly(N -isopropylacrylamide) Hydrogels in Water/Alcohol Mixtures with PC-SAFT Macromolecules 2012, 45, 6686-6696
63. Scherillo, G.; Galizia, M.; Musto, P.; Mensitieri, G. Water Sorption Thermodynamics in Glassy and Rubbery Polymers: Modeling the Interactional Issues Emerging from FTIR Spectroscopy Ind. Eng. Chem. Res. 2013, 52, 8674-8691
64. Elabd, Y. A.; Barbari, T. A. Separating Solvation from Molecular Diffusion in Polymers AIChE J. 2001, 47, 1255-1262
65. Hallinan, D. T., Jr.; Elabd, Y. A. Diffusion of Water in Nafion Using Time-Resolved Fourier Transform Infrared-Attenuated Total Reflectance Spectroscopy J. Phys. Chem. B 2009, 113, 4257-4266
66. Crank, J. Mathematics of Diffusion, 2nd ed.; Wiley: New York, 2003.
67. Neogi, P. Part II: Anomalous Sorption AIChE J. 1983, 29, 833-839
68. Berens, A. R.; Hopfenberg, H. B. Diffusion and relaxation in glassy polymer powders: 2. Separation of diffusion and relaxation parameters Polymer 1978, 19, 489-496
69. Huang, S. J.; Durning, C. J.; Freeman, B. D. Modeling weakly non-linear two-stage sorption kinetics in glassy polymer films J. Membr. Sci. 1998, 143, 1-11
70. Roussis, P. P. Diffusion of Water Vapour in Polymethyl Methacrylate J. Membr. Sci. 1983, 15, 141-155
71. Barrie, J. A.; Machin, D. Diffusion and Association of Water in Some Polyalkylmethacrylates Trans. Faraday Soc. 1971, 67, 244-256
72. Bueche, F. Diffusion of Water in Polymethyl Methacrylate J. Polym. Sci. 1954, 14, 414-416
73. Hsu, W. P.; Li, R. J.; Myerson, A. S.; Kwei, T. K. Sorption and diffusion of water vapour in hydrogen-bonded polymer blends Polymer 1993, 34, 597-603
74. Huang, S. H.; Radosz, M. Equation of State for Small, Large, Polydisperse, and Associating Molecules: Extension to Fluid Mixtures Ind. Eng. Chem. Res. 1991, 30, 1994-2005
75. Huang, S. H.; Radosz, M. Equations of State for Small, Large, Polydisperse, and Associating Molecules Ind. Eng. Chem. Res. 1990, 29, 2284-2294
76. Kimmel, R. M.; Uhlmann, D. R. Effects of High Pressure on Amorphous Polymers: Densification of Polymethyl Methacrylate J. Appl. Phys. 1970, 41, 2917-2927
77. Turner, D. T. Polymethyl methacrylate plus water: sorption kinetics and volumetric changes Polymer 1982, 23, 197-202
78. Willis, H. A.; Zichy, V. J. I.; Hendra, P. J. The Laser-Raman and Infrared Spectra of Poly(Methyl Methacrylate) Polymer 1969, 10, 737-746
79. Scatena, L. F.; Brown, M. G.; Richmond, G. L. Water at Hydrophobic Surfaces: Weak Hydrogen Bonding and Strong Orientation Effects Science 2001, 292, 908-912
80. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Vibrational Spectroscopy of Water at the Vapor/Water Interface Phys. Rev. Lett. 1993, 70, 2313-2316
81. Buck, U.; Huisken, F. Infrared Spectroscopy of Size-Selected Water and Methanol Clusters Chem. Rev. 2000, 100, 3863-3890
82. Paul, J. B.; Collier, C. P.; Saykally, R. J.; Scherer, J. J.; O'Keefe, A. Direct Measurement of Water Cluster Concentration by Infrared Cavity Ringdown Laser Absorption Spectroscopy J. Phys. Chem. A 1997, 101, 5211-5214
83. Iwamoto, R.; Matsuda, T. Infrared and Near-Infrared Spectral Evidence for Water Clustering in Highly Hydrated Poly(methyl Methacrylate) Anal. Chem. 2007, 79, 3455-3461
84. Iwamoto, R.; Matsuda, T. Interaction of Water in Polymers: Poly(ethylene- co -vinyl acetate) and Poly(vinyl acetate) J. Polym. Sci., Part B: Polym. Phys. 2005, 43, 777-785
85. Pérez, C.; Muckle, M. T.; Zaleski, D. P.; Seifert, N. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Pate, B. H. Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy Science 2012, 336, 897-901
86. Yasuda, H.; Stannett, V. Permeation, Solution, and Diffusion of Water in Some High Polymers J. Polym. Sci. 1962, 57, 907-923
87. Day, A. G. Water Sorption in Dielectrics Trans. Faraday Soc. 1963, 59, 1218-1224
88. Elliot, J. R.; Lira, C. T. Introductory Chemical Engineering Thermodynamics, 1st ed.; Prentice Hall: Upper Saddle River, NJ, 1999.
89. Voutsas, E. C.; Boulougouris, G. C.; Economou, I. G.; Tassios, D. P. Water/Hydrocarbon Phase Equilibria Using the Thermodynamic Perturbation Theory Ind. Eng. Chem. Res. 2000, 39, 797-804
90. Pàmies, J. C.; Vega, L. F. Vapor-Liquid Equilibria and Critical Behavior of Heavy n -Alkanes Using Transferable Parameters from the Soft-SAFT Equation of State Ind. Eng. Chem. Res. 2001, 40, 2532-2543
91. 2S Ind. Eng. Chem. Res. 2008, 47, 8859-8868
92. Brouwers, H. J. H. Particle-size distribution and packing fraction of geometric random packings Phys. Rev. E 2006, 74, 031309(1-14)
93. Philipse, A. P. The Random Contact Equation and Its Implications for (Colloidal) Rods in Packings, Suspensions, and Anisotropic Powders Langmuir 1996, 12, 1127-1133
94. Shah, V. M.; Hardy, B. J.; Stern, S. A. Solubility of Carbon Dioxide, Methane, and Propane in Silicone Polymers. Effect of Polymer Backbone Chains J. Polym. Sci., Part B: Polym. Phys. 1993, 31, 313-317
95. Berens, A. R. The Solubility of Vinyl Chloride in Poly(Vinyl Chloride) Angew. Makromol. Chem. 1975, 47, 97-110