Capabilities, limitations and challenges of a simplified PC-SAFT equation of state

Fluid Phase Equilibria

Volumn 241, Issue 1-2, 2006, Pages 344-353

  Von Solms, Nicolas ^a   Kouskoumvekaki, Irene A ^a   Michelsen, Michael L ^a   Kontogeorgis, Georgios M ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Association; Equation of state; LLE; PC SAFT; Polymers; VLE

Indexed keywords

ASSOCIATION REACTIONS; COPOLYMERS; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA; SOLVENTS; TERNARY SYSTEMS;

CHAIN MOLECULES; LIQUID LIQUID EQUILIBRIA; PERTURBED-CHAIN STATISTICAL ASSOCIATING FLUID THEORY(PC SAFT); POLYMER-SOLVENT SYSTEMS;

EQUATIONS OF STATE;

ASSOCIATION REACTIONS; COPOLYMERS; EQUATIONS OF STATE; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA; SOLVENTS; TERNARY SYSTEMS;

EID: 33644753734     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2006.01.001     Document Type: Article

References (64)

1. M.S. Wertheim Fluids with highly directional attractive forces. I. Statistical thermodynamics J. Stat. Phys. 35 1984 19
2. M.S. Wertheim Fluids with highly directional attractive forces. II. Thermodynamic perturbation theory and integral equations J. Stat. Phys. 35 1984 35
3. M.S. Wertheim Fluids with highly directional attractive forces. III. Multiple attraction site J. Stat. Phys. 42 1986 459
4. M.S. Wertheim Fluids with highly directional attractive forces. IV. Equilibrium polymerization J. Stat. Phys. 42 1986 477
5. J. Gross, and G. Sadowski Perturbed-chain SAFT: an equation of state based on a perturbation theory for chain molecules Ind. Eng. Chem. Res. 40 2001 1244
6. N. von Solms, M.L. Michelsen, and G.M. Kontogeorgis Computational and physical performance of a modified PC-SAFT equation of state for highly asymmetric and associating mixtures Ind. Eng. Chem. Res. 42 2003 1098
7. I.A. Kouskoumvekaki, N. von Solms, M.L. Michelsen, and G.M. Kontogeorgis Application of the perturbed chain SAFT equation of state to complex polymer systems using simplified mixing rules Fluid Phase Equilib. 215 2004 71
8. S. Gupta, and J.D. Olson Industrial needs in physical properties Ind. Eng. Chem. Res. 42 2003 6359
9. W. Arlt, O. Spuhl, and A. Klamt Challenges in thermodynamics Chem. Eng. Process. 43 2004 221
10. I.A. Kouskoumvekaki, N. von Solms, T. Lindvig, M.L. Michelsen, and G.M. Kontogeorgis Novel method for estimating pure-component parameters for polymers: application to the PC-SAFT equation of state Ind. Eng. Chem. Res. 43 2004 2830
11. J. Gross, and G. Sadowski Modelling polymer systems using the perturbed-chain statistical association fluid theory equation of state Ind. Eng. Chem. Res. 41 2002 1084
12. T. Lindvig, M.L. Michelsen, and G.M. Kontogeorgis Liquid-liquid equilibria for binary and ternary polymer solutions with PC-SAFT Ind. Eng. Chem. Res. 43 2003 1125
13. T. Lindvig, I.G. Economou, R.P. Danner, M.L. Michelsen, and G.M. Kontogeorgis Modeling of multicomponent vapor-liquid equilibria for polymer-solvent systems Fluid Phase Equilib. 220 2004 11
14. G.M. Kontogeorgis, Aa. Fredenslund, and D.P. Tassios Simple activity-coefficient model for the prediction of solvent activities in polymer solutions Ind. Eng. Chem. Res. 32 1993 362
15. I.A. Kouskoumvekaki, M.L. Michelsen, and G.M. Kontogeorgis An improved entropic expression for polymer solutions Fluid Phase Equilib. 202 2002 325
16. K. Kniaz Influence of size and shape effects on the solubility of hydrocarbons - the role of the combinatorial entropy Fluid Phase Equilib. 68 1991 35
17. T. Oishi, and J.M. Prausnitz Estimation of solvent activities in polymer-solutions using a group-contribution method Ind. Eng. Chem. Process. Des. Dev. 17 1978 333
18. J.F. Graf, M.M. Coleman, and P.C. Painter An equation of state theory for hydrogen-bonding polymer mixtures J. Phys. Chem. 95 1991 6710
19. V.I. Harismiadis, A.R.D. van Bergen, A. Saraiva, G.M. Kontogeorgis, D.P. Tassios, and Aa. Fredenslund Miscibility of polymer blends with engineering models AIChE J. 42 1996 3170
20. E.C. Voutsas, G.D. Pappa, C.J. Boukouvalas, and D.P. Tassios Miscibility in binary polymer blends: correlation and prediction Ind. Eng. Chem. Res. 43 2004 1312
21. J. Gross, and G. Sadowski Application of the perturbed-chain SAFT equation of state to associating systems Ind. Eng. Chem. Res. 41 2002 5510
22. I.G. Economou, and C. Tsonopoulos Associating models and mixing rules in equations of state for water/hydrocarbon mixtures Chem. Eng. Sci. 52 1997 511
23. E. Karakatsani, Th. Spyriouni, and I.G. Economou SAFT-based models for aqueous systems containing an explicit dipole-dipole interaction term Poster Presentation at the 20th European Symposium on Applied Thermodynamics Lahnstein, Germany, 9-12 October 2003 453 456
24. G.S. Rushbrook, G. Stell, and J.S. Høye Theory of polar liquids. 1. Dipolar hard spheres Mol. Phys. 26 1973 1199
25. J. Gross An equation-of-state contribution for polar components: quadrupolar molecules AIChE J. 51 2005 2556
26. I.G. Economou, and M.D. Donohue Equation of state with multiple associating sites for water and water-hydrocarbon mixtures Ind. Eng. Chem. Res. 31 1992 2388
27. C. McCabe, A. Galindo, and P.T. Cummings Anomalies in the solubility of alkanes in near-critical water J. Phys. Chem. B 107 2003 12307
28. S.J. Suresh, and J.R. Elliott Jr. Multiphase equilibrium analysis via a generalized equation of state for associating mixtures Ind. Eng. Chem. Res. 31 1992 2783
29. I.V. Yakoumis, G.M. Kontogeorgis, E.C. Voutsas, E.M. Hendriks, and D.P. Tassios Prediction of phase equilibria in binary aqueous systems containing alkanes, cycloalkanes, and alkenes with the Cubic-Plus-Association equation of state Ind. Eng. Chem. Res. 37 1998 4175
30. G.M. Kontogeorgis, I.V. Yakoumis, H. Meijer, E.M. Hendriks, and T. Moorwood Multicomponent phase equilibrium calculations for water-methanol-alkane mixtures Fluid Phase Equilib. 158-160 1999 201
31. E.C. Voutsas, G.C. Boulougouris, I.G. Economou, and D.P. Tassios Water/hydrocarbon phase equilibria using the thermodynamic perturbation theory Ind. Eng. Chem. Res. 39 2000 797
32. M.N. Garcia-Lisbona, A. Galindo, G. Jackson, and G.A.N. Burgess Predicting the high-pressure phase equilibria of binary aqueous solutions of 1-butanol, n-butoxyoethanol and n-decylpentaoxyethylene ether (C10E5) using the SAFT-HS approach Mol. Phys. 93 1998 57
33. I.A. Kouskoumvekaki, G. Krooshof, M.L. Michelsen, and G.M. Kontogeorgis Application of the simplified perturbed chain SAFT equation of state to the vapor liquid equilibria of binary and ternary mixtures of polyamide 6 with several solvents Ind. Eng. Chem. Res. 43 2004 826
34. E.A. Tritopoulou, G.D. Pappa, E.C. Voutsas, I.G. Economou, and D.P. Tassios Modeling of liquid-liquid phase equilibria in aqueous solutions of poly(ethylene glycol) with a UNIFAC-based model Ind. Eng. Chem. Res. 42 2003 5399
35. J. Suresh, and E.J. Beckman Prediction of liquid-liquid equilibria in ternary mixtures from binary data Fluid Phase Equilib. 99 1994 219
36. S.G. Sauer, and W.G. Chapman A parametric study of dipolar chain theory with applications to ketone mixtures Ind. Eng. Chem. Res. 42 2003 5687
37. F. Tumakaka, and G. Sadowski Application of the perturbed-chain SAFT equation of state to polar systems Fluid Phase Equilib. 217 2004 233
38. N. von Solms, M.L. Michelsen, and G.M. Kontogeorgis Applying association theories to polar fluids Ind. Eng. Chem. Res. 43 2004 1803
39. P.K. Jog, S.G. Sauer, J. Blaesing, and W.G. Chapman Application of dipolar chain theory to the phase behaviour of polar fluids and mixtures Ind. Eng. Chem. Res. 40 2001 4641
40. P.K. Jog, A. Garcia-Cuellar, and W.G. Chapman Extensions and applications of the SAFT equation of state to solvents, monomers, and polymers Fluid Phase Equilib. 321 1999 158 160
41. N.G. Voros, and D.P. Tassios Vapor-liquid-equilibria in nonpolar weakly polar systems with different types of mixing rules Fluid Phase Equilib. 91 1993 1
42. G. Soave Presentation at the IVC-SEP Discussion Meeting Lyngby, Denmark, June 2002
43. F. Tumakaka, J. Gross, and G. Sadowski Modeling of polymer phase equilibria using perturbed-chain SAFT Fluid Phase Equilib. 194-197 2002 541
44. R.L. Brinkley, and R.B. Gupta Intra- and Intermolecular hydrogen bonding of 2-methoxyethanol and 2-butoxyethanol in n-hexane Ind. Eng. Chem. Res. 37 1998 4823
45. R.B. Gupta, and R.L. Brinkley Hydrogen-bond cooperativity in 1-alkanol + n-alkane binary mixtures AIChE J. 44 1998 207
46. S.I. Sandler, J.P. Wolbach, M. Castier, and G. Escobedo-Alvarado Modeling of thermodynamically difficult systems Fluid Phase Equilib. 136 1997 15
47. J.P. Wolbach, and S.I. Sandler Thermodynamics of hydrogen bonding from molecular orbital theory. 1. Water AIChE J. 43 1997 1589
48. J.P. Wolbach, and S.I. Sandler Thermodynamics of hydrogen bonding from molecular orbital theory. 2. Organics AIChE J. 43 1997 1597
49. J.P. Wolbach, and S.I. Sandler Using molecular orbital calculations to describe the phase behavior of hydrogen bonding fluids Ind. Eng. Chem. Res. 36 1997 4041
50. J.P. Wolbach, and S.I. Sandler Using molecular orbital calculations to describe the phase behavior of cross-associating mixtures Ind. Eng. Chem. Res. 37 1998 2917
51. L.F. Cameretti, G. Sadowski, and J.M. Mollerup Modeling of aqueous electrolyte solutions with perturbed-chain statistical associated fluid theory Ind. Eng. Chem. Res. 44 2005 3355
52. R.J. Kokes, A.R. di Pietro, and F.A. Long Equilibrium sorption of several organic diluents in polyvinyl acetate J. Am. Chem. Soc. 75 1953 6319
53. A.R. Shultz, and P.J. Flory Phase equilibria in polymer solvent systems J. Am. Chem. Soc. 74 1952 4760
54. S. Rostami, and D.J. Walsh Simulation of upper and lower critical phase-diagrams for polymer mixtures at various pressures Macromolecules 18 1985 1228
55. J. Gross Application of PC-SAFT to polymer systems and polar components Presentation at the IVC-SEP Discussion Meeting Lyngby, Denmark, June 2003
56. F. Becker, M. Buback, H. Latz, G. Sadowski, and F. Tumakaka Cloud-point of ethylene-(meth)acrylate copolymers in fluid ethane up to high pressures and temperatures - experimental study and PC-SAFT modeling Fluid Phase Equilib. 215 2004 263
57. P.D. Ting, P.C. Joyce, P.K. Jog, W.G. Chapman, and M.C. Thies Phase equilibrium modeling of mixtures of long-chain and short-chain alkanes using Peng-Robinson and SAFT Fluid Phase Equilib. 206 2003 267
58. A. Ghosh, W.G. Chapman, and R.N. French Gas solubility in hydrocarbons - a SAFT-based approach Fluid Phase Equilib. 209 2003 229
59. N. von Solms, I.A. Kouskoumvekaki, T. Lindvig, M.L. Michelsen, and G.M. Kontogeorgis A novel approach to liquid-liquid equilibrium in polymer systems with application to simplified PC-SAFT Fluid Phase Equilib. 222 2004 87
60. N. von Solms, M.L. Michelsen, and G.M. Kontogeorgis Prediction and correlation of high-pressure gas solubility in polymers with simplified PC-SAFT Ind. Eng. Chem. Res. 44 2005 3330
61. 2 + alkylbenzene systems with the PC-SAFT model Poster Presentation at the 20th European Symposium on Applied Thermodynamics Lahnstein, Germany, 9-12 October 2003 445 452
62. E. Kukova, M. Petermann, and E. Weidner Thermo- and fluid-dynamic properties of high viscous polyethylene glycols in presence of compressed carbon dioxide Poster Presentation at the 20th European Symposium on Applied Thermodynamics Lahnstein, Germany, 9-12 October 2003 121 126
63. J.O. Tanbonliong, and J.M. Prausnitz Vapour-liquid equilibria for some binary and ternary polymer solutions Polymer 38 1997 23
64. Gross J.O. Spuhl, F. Tumakaka, and G. Sadowski Modeling copolymer systems using the perturbed-chain SAFT equation of state Ind. Eng. Chem. Res. 42 2003 1266