Prediction of solubility of α-olefins in polyolefins using a combined equation of state - Molecular dynamics approach

Industrial and Engineering Chemistry Research

Volumn 45, Issue 17, 2006, Pages 5870-5878

  Kanellopoulos, Vassileios ^a   Mouratides, Dimitrios ^a   Pladis, Prokopis ^a   Kiparissides, Costas ^a  

^a ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

EQUATIONS OF STATE; MOLECULAR DYNAMICS; POLYOLEFINS; PRESSURE EFFECTS; SOLUBILITY; THERMAL EFFECTS;

BINARY SYSTEMS; POLYMER CHAINS; SANCHEZ-LACOMBE EQUATIONS OF STATE (SL EOS); SEMICRYSTALLINE POLYOLEFINS;

OLEFINS;

EQUATIONS OF STATE; MOLECULAR DYNAMICS; OLEFINS; POLYOLEFINS; PRESSURE EFFECTS; SOLUBILITY; THERMAL EFFECTS;

EID: 33748448881     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie060137j     Document Type: Article

References (28)

1. Zhong, C.; Masuoka, H. Modeling of Gas Solubilities in Polymers with Cubic Equation of State. Fluid Phase Equilib. 1998, 144, 49.
2. Kiparissides, C.; Dimos, V.; Boultouka, T.; Anastasiades, A.; Chasiotis, A. Experimental and Theoretical Investigation of Solubility and Diffusion of Ethylene in Semicrystalline PE at Elevated Pressures and Temperatures. J. Appl. Polym. Sci. 2003, 87, 953.
3. Hernadez-Munoz, P.; Gavara, R.; Hernadez, R. J. Evaluation of Solubility and Diffusion Coefficients in Polymer Film-Vapor Systems by Sorption Experiments. J. Membr. Sci. 1999, 154, 195.
4. Chen, C. M. Gas Phase Olefin Copolymerization with Ziegler-Natta Catalysts. Ph.D. Thesis, University of Wisconsin-Madison, Madison, Wisconsin, 1991.
5. Sarti, G. C., Doghieri, F. Predictions of the Solubility of Gases in Glussy Polymers Based on the NELF Model. Chem. Eng? Sci. 1998, 53, 3435.
6. Doghieri, F.; Sarti, G. C. Predicting the Low Pressure Solubility of Gases and Vapors in Glussy Polymers by the NELF Model. J. Membr. Sci. 1998, 147, 73.
7. Yoon, J. S.; Yoo, h. S.; Kang, K. S. Solubility of α-Olefins in Linear Low Density Polyethylenes. Eur. Polym. J. 1996, 32, 1333.
8. Gauter, K.; Heidemann, R. A. Modeling Polyethylene-Solvent Mixtures with the Sanchez-Lacombe Equation. Fluid Phase Equilib. 2001, 183-184, 87.
9. Koak, N.; Visser, R. M.; de Loos, Th. W. High-Pressure Phase Behaviour of the Systems Polyethylene+Ethylene and Polybutene+1-Butene. Fluid Phase Equilib. 1999, 158-160, 835.
10. Orbey, H.; Bokis, C. P.; Chen, C. C. Equation of State Modeling of Phase Equilibrium in the Low-Density Polyethylene Process: The Sanchez-Lacombe, Statistical Associating Fluid Theory, and Polymer-Soave-Redlich-Kwong Equations of State. Ind. Eng. Chem. Res. 1998, 37, 4481.
11. Sato, Y.; Yurugi, M.; Fujiwara, K.; Takishima, S.; Masuoka, H. Solubilities of Carbon Dioxide and Nitrogen in Polystyrene Under High Temperature and Pressure. Fluid Phase Equilib. 1996, 125, 129.
12. Sato, Y.; Fujiwara, K.; Takikawa, T.; Sumarno; Takishima, S.; Masuoka, H. Solubilities and Diffusion Coefficients of Carbon Dioxide and Nitrogen in Polypropylene, High-density Polyethylene and Polystyrene Under High Pressures and Temperatures. Fluid Phase Equilib. 1999, 162, 261.
13. Sato, Y.; Tsuboi, A.; Sorakubo, A.; Takishima, S.; Masuoka, H.; Ishikawa, T. Vapor-Liquid Equilibrium Ratios for Hexane at Infinite Dilution in Ethylene+Impact Polypropylene Copolymer and Propylene+Impact Polypropylene Copolymer. Fluid Phase Equilib. 2000, 170, 49.
14. Sato, Y.; Yurugi, M.; Yamabiki, T.; Takishima, S.; Masuoka, H. Solubility of Propylene in Semicrystalline Polypropylene. J. Appl. Polym. Sci. 2001, 79, 1134.
15. Sato, Y.; Takikawa, T.; Takishima, S.; Masuoka, H. Solubilities and Diffusion Coefficients of Carbon Dioxide in Poly(vinyl acetate) and Polystyrene. J. Supercrit. Fluids 2001, 19, 187.
16. Sanchez, I. C.; Lacombe, R. H. An Elementary Molecular Theory of Classical Fluids. Pure Fluids. J. Phys. Chem. 1976, 80, 2352.
17. Sanchez, I. C.; Lacombe, R. H. Statistical Thermodynamics of Polymer Solutions. Macromolecules 1978, 11, 1145.
18. McHugh, M.; Krukonis V. Supercritical Fluid Extraction, 2nd ed.; Butterworth-Heinemann Publishing: Woburn, MA, 1994.
19. Fermeglia, M.; Priel, S.; Equation-of-State Parameters for Pure Polymers by Molecular Dynamics Simulations. AIChE J. 1999, 45, 2619.
20. Rigby, D. Fluid Density Predictions Using the COMPASS Force Field. Fluid Phase Equilib. 2004, 217, 77.
21. Sun, H.; Ren, P.; Fried, J. R. The COMPASS Force Field: Parametrization and Validation for Phosphazenes. Comput. Theor. Polym. Sci. 1998, 8, 229.
22. Sun, H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications-Overview with Details on Alkane and Benzene Compounds. J. Phys. Chem. 1998, 102, 7338.
23. Jo, W. H.; Choi, K. Determination of Equation-of-State Parameters by Molecular Simulations and Application to the prediction of Surface Properties for Polyethylene. Macromolecules 1997, 30, 1800.
24. Li, Y.; Mattice, W. L.; Atom Based Modeling of Amorphous 1,4-cis-Polybutadiene. Macromolecules 1992, 25, 4942.
25. Fan, C. F.; Cagin, T.; Chen, Z. M.; Smith, K. A. Molecular Modeling of Polycarbonate. I. Force Field Static Structure, and Mechanical Properties. Macromolecules 1994, 27, 2383.
26. Moore, S. J.; Wanke, S. E. Solubility of Ethylene, 1-Butene and 1-Hexene in Polyethylenes. Chem. Eng. Sci. 2001, 56, 4121.
27. 4-TEA. J. Appl. Polym. Sci. 2002, 84, 1566.
28. Yoon, J. S.; Chung, C. Y.; Lee, L. H. Solubility and Diffusion Coefficient of Gaseous Ethylene and α-Olefin in Ethylene/α-Olefin Random Copolymer. Eur. Polym. J. 1994, 30, 1209.