Prediction of infinite dilution benzene solubility in linear polyethylene melts via the direct particle deletion method

Journal of Physical Chemistry B

Volumn 114, Issue 19, 2010, Pages 6233-6246

  De Angelis, Maria Grazia ^a,b,c   Boulougouris, Georgios C ^a,b,c   Theodorou, Doros N ^a,b,c  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^c UNIVERSITY OF PATRAS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; COMPUTER SIMULATION; EQUATIONS OF STATE; POLYMERS; SOLUBILITY; SPHERES; THERMOPLASTICS;

ACCESSIBLE VOLUME; BENZENE MOLECULES; DELETION METHODS; EXCESS CHEMICAL POTENTIALS; EXPERIMENTAL DATA; HARD SPHERES; INFINITE DILUTION; LAW CONSTANTS; LINEAR POLYETHYLENE; MOLECULAR MODELS; MONTE CARLO; MONTE CARLO SIMULATION; OPTIMAL RANGES; POLYMER SYSTEMS; POLYMERIC PHASE; SOLUTE MOLECULES; TEMPERATURE RANGE; THERMODYNAMIC QUANTITIES; UNITED ATOMS;

MONTE CARLO METHODS;

EID: 77952481150     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp910132j     Document Type: Article

References (41)

1. Flory, P. J. J. Chem. Phys. 1941, 9, 660
2. Huggins, M. L. J. Chem. Phys. 1941, 9, 440
3. Abrams, M. M.; Prausnitz, J. M. AIChE J. 1975, 21, 116
4. Oishi, T.; Prausnitz, J. M. Ind. Eng. Chem. Res. 1978, 17, 333
5. Elbro, H. S.; Fredenslund, A.; Rasmussen, P. Macromolecules 1990, 23, 4707
6. Sanchez, I. C.; Lacombe, R. H. J. Phys. Chem. 1976, 80, 2352
7. Lacombe, R. H.; Sanchez, I. C. J. Phys. Chem. 1976, 80, 2568
8. Sanchez, I. C.; Lacombe, R. H. Macromolecules 1978, 11, 1145
9. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. Fluid Phase Equilib. 1989, 52, 31
10. Huang, S. H.; Radosz, M. Ind. Eng. Chem. Res. 1990, 29, 2284
11. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. Ind. Eng. Chem. Res. 1990, 29, 1709
12. Gross, J.; Sadowski, G. Ind. Eng. Chem. Res. 2001, 40, 1244
13. Gross, J.; Sadowski, G. Ind. Eng. Chem. Res. 2002, 41, 1084
14. Song, Y.; Lambert, S. M.; Prausnitz, J. M. Macromolecules 1994, 27, 441
15. Song, Y.; Hino, T.; Lambert, S. M.; Prausnitz, J. M. Fluid Phase Equilib. 1996, 117, 69
16. Hino, T.; Prausnitz, J. M. Fluid Phase Equilib. 1997, 138, 105
17. Widom, B. J. Chem. Phys. 1963, 39, 2808
18. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
19. Panagiotopoulos, A. Z.; Suter, U. W.; Reid, R. C. Ind. Eng. Chem. Fundam. 1986, 25, 525
20. Theodorou, D. N. Principles of molecular simulation of gas transport in polymers in material science of membranes. In Materials Science of Membranes; Yampolski, Y.; Pinnau, I.; Freeman, B. D., Eds.; John Wiley and Sons: New York, 2006p 47 - 92.
21. Pant, P.V. K.; Theodorou, D. N. Macromolecules 1995, 28, 7224
22. Mavrantzas, V. G.; Theodorou, D. N. Macromolecules 1998, 31, 6310
23. Dodd, L. R.; Theodorou, D. N. Mol. Phys. 1991, 72, 1313
24. Shing, K. S.; Gubbins, K. E. Mol. Phys. 1982, 46, 1109
25. Parsonage, N. G. J. Chem. Soc., Faraday Trans. 1995, 91, 2971
26. Parsonage, N. G. J. Chem. Soc., Faraday Trans. 1996a, 92, 1129
27. Parsonage, N. G. Mol. Phys. 1996b, 89, 1133
28. Kofke, D. A.; Cummings, P. T. Mol. Phys. 1997, 92, 973
29. Boulougouris, G. C.; Economou, I. G.; Theodorou, D. N. Mol. Phys. 1999, 96, 905
30. Boulougouris, G. C.; Economou, I. G.; Theodorou, D. N. J. Chem. Phys. 2001, 115, 8231
31. Boulougouris, G. C. Ph.D. Thesis, 2001, National Technical University of Athens.
32. Boulougouris, G. C.; Voutsas, E. C.; Economou, I. G.; Theodorou, D. N.; Tassios, D. P. J. Phys. Chem. B 2001, 105, 7792
33. Siegert, M. R.; Heuchel, M.; Hofmann, D. J. Comput. Chem. 2007, 28, 877
34. Spyriouni, T.; Boulougouris, G. C.; Theodorou, D. N. Macromolecules 2009, 42, 1759
35. Boulougouris, G. C. J. Chem. Eng. Data 2010, accepted for publication.
36. Karayiannis, N. Ch.; Mavrantzas, V. G.; Theodorou, D. N. Phys. Rev. Lett. 2002, 88, 105503
37. Ryckaert, J.-P.; Bellemans, A. Chem. Phys. Lett. 1975, 30, 123
38. Wick, C. D.; Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 8008
39. Doghieri, F.; Sarti, G. C. http://serwebdicma.ing.unibo.it/polymers/ index.htm.
40. De Angelis, M. G.; Sarti, G. C.; Doghieri, F. J. Membr. Sci. 2007, 289, 109
41. Wohlfarth, C. Vapour-liquid equilibrium data of binary polymer solutions. Physical Sciences Data; Elsevier: Amsterdam, 1994;, Vol. 44, Ch. 4, p 693.