Phase behavior of polymer solutions from macroscopic properties: Application to the perturbed chain statistical associating fluid theory equation of state

Industrial and Engineering Chemistry Research

Volumn 50, Issue 2, 2011, Pages 1046-1055

  Castro Marcano, F ^a   Catano Barrera A M ^a,b   Colina, C M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b SCHOOL OF ENGINEERING AND SCIENCES   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX OPTIMIZATION; EQUATION OF STATE; EXPERIMENTAL DATA; HILDEBRAND; MACROSCOPIC PROPERTIES; MOLECULAR PARAMETERS; N-ALKANES; PARAMETRIZATIONS; PC-SAFT; PC-SAFT EQUATION; PERTURBED-CHAIN STATISTICAL ASSOCIATING FLUID THEORIES; POLAR COMPOUNDS; POLYISOBUTYLENES; POLYMER-SOLVENT INTERACTIONS; PREDICTIVE CAPACITY; TERNARY POLYMER SOLUTION;

ESTERS; ETHERS; KETONES; PARAFFINS; PHASE EQUILIBRIA; POLYBUTADIENES; POLYSTYRENES; SOLVENTS;

EQUATIONS OF STATE;

EID: 78651386178     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie1010977     Document Type: Conference Paper

References (63)

1. Pfohl, O.; Brunner, G. Use of BACK to modify SAFT in order to enable density and phase equilibrium calculations connected to gas-extraction processes Ind. Eng. Chem. Res. 1998, 37, 2966
2. Sadowski, G. Thermodynamics of polymer systems Macromol. Symp. 2004, 206, 333
3. Patterson, D. Free volume and polymer solubility. A qualitative view Macromolecules 1969, 2, 672
4. Wohlfarth, C. Vapour-Liquid Equilibrium Data of Binary Polymer Solutions, Physical Sciences Data 44; Elsevier: Amsterdam, The Netherlands, 1994.
5. Chen, C. C. A segment-based local composition model for the Gibbs energy of polymer solutions Fluid Phase Equilib. 1993, 83, 301
6. Oishi, T.; Prausnitz, J. M. Estimation of solvent activities in polymer solutions using a group-contribution method Ind.Eng. Chem.Process Des. Dev. 1978, 17, 333
7. Flory, P. J. Thermodynamics of high polymer solutions J. Chem. Phys. 1941, 9, 660
8. Flory, P. J. Thermodynamics of high polymer solutions J. Chem. Phys. 1942, 10, 51
9. Flory, P. J. Thermodynamics of polymer solutions Discuss. Faraday Soc. 1970, 49, 7
10. Huggins, M. L. Solutions of long chain compounds J. Chem. Phys. 1941, 9, 440
11. Huggins, M. L. Some properties of solutions of long-chain compounds J. Phys.Chem. 1942, 46, 151
12. Sanchez, I. C.; Lacombe, R. H. An elementary molecular theory of classical fluids. Pure fluids J. Phys. Chem. 1976, 80, 2352
13. Sanchez, I. C.; Lacombe, R. H. Statistical thermodynamics of polymer solutions Macromolecules 1978, 11, 1145
14. Fischer, K.; Gmehling, J. Further development, status and results of the PSRK method for the prediction of vapor-liquid equilibria and gas solubilities Fluid Phase Equilib. 1996, 121, 185
15. 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
16. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. New reference equation of state for associating liquids Ind. Eng. Chem. Res. 1990, 29, 1709
17. Blas, F. J.; Vega, L. F. Prediction of binary and ternary diagrams using the statistical associating fluid theory (SAFT) equation of state Ind. Eng. Chem. Res. 1998, 37, 660
18. Blas, F. J.; Vega, L. F. Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory J. Chem. Phys. 1998, 109, 7405
19. Gil-Villegas, A.; Galindo, A.; Whitehead, P. J.; Mills, S. J.; Jackson, G.; Burgess, A. N. Statistical associating fluid theory for chain molecules with attractive potentials of variable range J. Chem. Phys. 1997, 106, 4168
20. Galindo, A.; Davies, L. A.; Gil-Villegas, A.; Jackson, G. The thermodynamics of mixtures and the corresponding mixing rules in the SAFT-VR approach for potentials of variable range Mol. Phys. 1998, 93, 241
21. Gross, J.; Sadowski, G. Perturbed-Chain SAFT: An equation of state based on a perturbation theory for chain molecules Ind. Eng. Chem. Res. 2001, 40, 1244
22. Gross, J.; Sadowski, G. Modeling polymer systems using the perturbed-chain statistical associating fluid theory equation of state Ind. Eng. Chem. Res. 2002, 41, 1084
23. Tumakaka, F.; Gross, J.; Sadowski, G. Thermodynamic modeling of complex systems using PC-SAFT Fluid Phase Equilib. 2005, 228-229, 89
24. Tumakaka, F.; Gross, J.; Sadowski, G. Modeling of polymer phase equilibria using perturbed-chain SAFT Fluid Phase Equilib. 2002, 194-197, 541
25. Tumakaka, F.; Sadowski, G. Application of the perturbed-chain SAFT equation of state to polar systems Fluid Phase Equilib. 2004, 217, 233
26. Becker, F.; Buback, M.; Latz, H.; Sadowski, G.; Tumakaka, F. Cloud-point curves of ethylene-(meth)acrylate copolymers in fluid ethene up to high pressures and temperatures-experimental study and PC-SAFT modeling Fluid Phase Equilib. 2004, 215, 263
27. von Solms, N.; Michelsen, M. L.; Kontogeorgis, G. M. Computational and physical performance of modified PC-SAFT equation of state for highly asymmetric and associating mixtures Ind. Eng. Chem. Res. 2003, 42, 1098
28. Hasch, B. M.; Lee, S. H.; McHugh, M. A. Strengths and limitations of SAFT for calculating polar copolymer-solvent phase behavior J. Appl. Polym. Sci. 1996, 59, 1107
29. 2 at high pressures: Experiments and modeling J. Appl. Polym. Sci. 1999, 73, 1979
30. Tihic, A.; Kontogeorgis, G. M.; von Solms, N.; Michelsen, M. L.; Constantinou, L. A predictive group-contribution simplified PC-SAFT equation of state: Application to polymer systems Ind. Eng. Chem. Res. 2008, 47, 5092
31. Kouskoumvekaki, I.; von Solms, N.; Lindvig, T.; Michelsen, M.; Kontogeorgis, G. Novel method for estimating pure-component parameters for polymers: Application to the PC-SAFT equation of state Ind. Eng. Chem. Res. 2004, 43, 2830
32. McCabe, C.; Galindo, A.; Garcia-Lisbona, M. N.; Jackson, G. Examining the adsorption (vapor-liquid equilibria) of short-chain hydrocarbons in low-density polyethylene with the SAFT-VR approach Ind. Eng. Chem. Res. 2001, 40, 3835
33. Pedrosa, N.; Vega, L. F.; Coutinho, J. A. P.; Marrucho, I. M. Phase equilibria calculations of polyethylene solutions from SAFT-type equations of state Macromolecules 2006, 39, 4240
34. Huang, S. H.; Radosz, M. Equation of state for small, large, polydisperse, and associating molecules Ind. Eng. Chem. Res. 1990, 29, 2284
35. Peng, Y.; Goff, K. D.; dos Ramos, M. C.; McCabe, C. Predicting the phase behavior of polymer systems with the GC-SAFT-VR approach Ind. Eng. Chem. Res. 2010, 49, 1378
36. Clark, G. N. I.; Galindo, A.; Jackson, G.; Rogers, S.; Burgess, A. N. Modeling and understanding closed-loop liquid-liquid immiscibility in aqueous solutions of poly(ethylene glycol) using the SAFT-VR approach with transferable parameters Macromolecules 2008, 41, 6582
37. Paricaud, P.; Galindo, A.; Jackson, G. Examining the effect of chain length polydispersity on the phase behavior of polymer solutions with the statistical associating fluid theory (Wertheim TPT1) using discrete and continuous distributions J. Chem. Phys. 2007, 127, 154906
38. Gross, J.; Sadowski, G. Application of the perturbed-chain SAFT equation of state to associating systems Ind. Eng. Chem. Res. 2002, 41, 5510
39. Pfohl, O.; Giese, T.; Dohrn, R.; Brunner, G. Comparison of 12 equations of state with respect to gas-extraction processes: Reproduction of pure-component properties when enforcing the correct critical temperature and pressure Ind. Eng. Chem. Res. 1998, 37, 2957
40. Castro-Marcano, F.; Colina, C. M.; Olivera-Fuentes, C. Parametrization of molecular-based equations of state: The PC-SAFT, soft-SAFT, PHSC and PSCT models Polish J. Chem. 2006, 80, 37
41. Plackov, D.; Mainwaring, D. E.; Sadus, R. J. Prediction of one-component vapour-liquid equilibria from the triple point to the critical point using a simplified perturbed hard-chain theory equation of state Fluid Phase Equilib. 1995, 109, 171
42. Gauter, K.; Heidemann, R. A. A proposal for parametrizing the Sanchez-Lacombe equation of state Ind. Eng. Chem. Res. 2000, 39, 1115
43. Bouza, A.; Colina, C. M.; Olivera-Fuentes, C. G. Parametrization of molecular-based equation of state Fluid Phase Equilib. 2005, 228, 561
44. Sanchez, I. C.; Lacombe, R. H. An elementary equation of state for polymer liquids J. Polym. Sci., Part C: Polym. Lett. 1977, 15, 71
45. Orwoll, R. A.; Arnold, P. A. In Physical Properties of Polymers Handbook, 2 nd ed.; Mark, J. E., Ed.; Springer: New York, 2007.
46. Schuld, N.; Wolf, B. In Polymer Handbook, 4 th ed.; Brandrup, J.; Immergut, E.; Grulke, E., Eds.; Wiley-Interscience: New York, 1999.
47. Barton, A. CRC Handbook of Polymer-Liquid Interaction Parameters and Solubility Parameters; CRC Press: Boca Raton, FL, 1990.
48. Du, Y.; Xue, Y.; Frisch, H. In Physical Properties of Polymers Handbook, 2 nd ed.; Mark, J. E., Ed.; Springer: New York, 2007.
49. Castro-Marcano, F.; Catano-Barrera, A.; Colina, C. M. Ind. Eng. Chem. Res., to be submitted for publication.
50. Laursen, T. VLXE ApS. VLXE Thermodynamic Software, June 2008; http://www.vlxe.com.
51. Colina, C.; Gubbins, K. Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/ n-perfluoroalkane/ n-alkane ternary mixtures J. Phys. Chem. B 2005, 109, 2899
52. Zeman, L.; Delmas, G.; Biros, J.; Patterson, D. Pressure effects in polymer solution phase equilibria. I. The lower critical solution temperature of polyisobutylene and polydimethylsiloxane in lower alkanes J. Phys. Chem. 1972, 76, 1206
53. Liddell, A. H.; Swinton, F. L. Thermodynamic properties of some polymer solutions at elevated temperatures Discuss. Faraday Soc. 1970, 49, 115
54. Yeo, S. D.; Kang, I. S.; Kiran, E. Critical polymer concentrations of polyethylene solutions in pentane J. Chem. Eng. Data 2002, 47, 571
55. Tork, T.; Sadowski, G.; Arlt, W.; de Haan, A.; Krooshof, G. Modelling of high-pressure phase equilibria using the Sako-Wu-Prausnitz equation of state. II. Vapour-liquid equilibria and liquid-liquid equilibria in polyolefin systems Fluid Phase Equilib. 1999, 163, 79
56. Nakajima, A.; Fujiwara, H.; Hamada, F. Phase relationships and thermodynamic interactions in linear polyethylene-diluent systems J. Polym. Sci., Part A-2: Polym. Phys. 1966, 4, 507
57. Brown, W. B.; Gee, G.; Taylor, W. D. Studies in thermodynamics of polymer-liquid systems. Part III. Polypropylene plus various ketones Polymer 1964, 5, 343
58. Whaley, P. D.; Winter, H. H.; Ehrlich, P. Phase equilibria of polypropylene with compressed propane and related systems. 1. Isotactic and atactic polypropylene with propane and propylene Macromolecules 1997, 30, 4882
59. Enders, S.; de Loos, T. W. Pressure dependence of the phase behaviour of polystyrene in methylcyclohexane Fluid Phase Equilib. 1997, 139-335
60. Wohlfarth, C. CRC Handbook of Thermodynamic Data of Polymer Solutions at Elevated Pressures; Taylor & Francis: Boca Raton, FL, 2008.
61. Bohossian, T.; Charlet, G.; Delmas, G. Solution properties and characterization of polyisoprenes at a lower critical solution temperature (LCST) Polymer 1989, 30, 1695
62. Kozlowska, M.; Domanska, U.; Dudek, D.; Rogalski, M. Surface tension, (solid + liquid) equilibria and (liquid + liquid) equilibria for (iPBu-1 + hydrocarbon, or alcohol) systems Fluid Phase Equilib. 2005, 236, 184
63. Kouskoumvekaki, I. A.; von Solms, N.; Michelsen, M. L.; Kontogeorgis, G. M. Application of the perturbed chain SAFT equation of state to complex polymer systems using simplified mixing rules Fluid Phase Equilib. 2004, 215, 71