Molecular dynamics simulations and integral equation theory of alkane chains: Comparison of explicit and united atom models

Macromolecules

Volumn 36, Issue 6, 2003, Pages 2158-2164

  Tsige, Mesfin ^a   Curro, John G ^a   Grest, Gary S ^a   McCoy, John D ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b NEW MEXICO INSTITUTE OF MINING AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSIBILITY; COMPUTER SIMULATION; CORRELATION METHODS; INTEGRAL EQUATIONS; MACROMOLECULES; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; PRESSURE EFFECTS;

CHAIN POLYMERS;

POLYETHYLENES;

EID: 0037465819     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma0212543     Document Type: Article

References (42)

1. Honnell, K. G.; McCoy, J. D.; Curro, J. G.; Schweizer, K. S.; Narten, A.; Habenschuss, A. J. Chem. Phys. 1991, 94, 4659.
2. Narten, A.; Habenschuss, A.; Honnell, K. G.; McCoy, J. D.; Curro, J. G.; Schweizer, K. S. J. Chem. Soc., Faraday Trans. 1992, 88, 1791.
3. Londono, J. D.; Habenschuss, A.; Curro, J. G.; Rajasekaran, J. J. J. Polym. Sci., Part B 1996, 34, 3055.
4. Weber, T. A.; Helfand, E. J. Chem. Phys. 1979, 71, 4760.
5. Vacatello, M.; Avitabile, G.; Corradini, P.; Tuzi, A. J. Chem. Phys. 1980, 73, 548.
6. Rigby, D.; Roe, R.-J. J. Chem. Phys. 1987, 87, 7285.
7. Sorensen, R. A.; Liau, W. B.; Kesner, L.; Boyd, R. H. Macromolecules 1988, 21, 200.
8. Boyd, R. H. Macromolecules 1989, 22, 2477. Boyd, R. H.; Pant, P. V. K. Macromolecules 1991, 24, 4078. Jin, Y.; Pernice, M.; Boyd, R. H. Comput. Theor. Polym. Sci. 1996, 6, 9.
9. Boyd, R. H. Macromolecules 1989, 22, 2477. Boyd, R. H.; Pant, P. V. K. Macromolecules 1991, 24, 4078. Jin, Y.; Pernice, M.; Boyd, R. H. Comput. Theor. Polym. Sci. 1996, 6, 9.
10. Boyd, R. H. Macromolecules 1989, 22, 2477. Boyd, R. H.; Pant, P. V. K. Macromolecules 1991, 24, 4078. Jin, Y.; Pernice, M.; Boyd, R. H. Comput. Theor. Polym. Sci. 1996, 6, 9.
11. Yoon, D. Y.; Smith, G. D.; Matsuda, T. J. Chem. Phys. 1993, 98, 10037.
12. Smith, G. D.; Yoon, D. Y. J. Chem. Phys. 1994, 100, 649. Paul, W.; Smith, G. D.; Yoon, D. Y. Macromolecules 1997, 30, 7772.
13. Smith, G. D.; Yoon, D. Y. J. Chem. Phys. 1994, 100, 649. Paul, W.; Smith, G. D.; Yoon, D. Y. Macromolecules 1997, 30, 7772.
14. Dodd, L. R.; Theodorou, D. N. Adv. Polym. Sci. 1994, 116, 249. Uhlherr, A.; Mavrantzas, V. G.; Doxastakis, M.; Theodorou, D. N. Macromolecules 2001, 34, 8554. Marvantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules 1999, 32, 5072.
15. Dodd, L. R.; Theodorou, D. N. Adv. Polym. Sci. 1994, 116, 249. Uhlherr, A.; Mavrantzas, V. G.; Doxastakis, M.; Theodorou, D. N. Macromolecules 2001, 34, 8554. Marvantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules 1999, 32, 5072.
16. Dodd, L. R.; Theodorou, D. N. Adv. Polym. Sci. 1994, 116, 249. Uhlherr, A.; Mavrantzas, V. G.; Doxastakis, M.; Theodorou, D. N. Macromolecules 2001, 34, 8554. Marvantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules 1999, 32, 5072.
17. Mondello, M.; Grest, G. S.; Webb, E. B.; III; Peczak, P. J. Chem. Phys. 1998, 209, 798.
18. Curro, J. G.; Webb III, E. B.; Grest, G. S.; Weinhold, J. D.; Pütz, M. Macromolecules 1999, 111, 9073.
19. A comparison of the performance of three explicit atom models for the density and heat of vaporization for short alkanes is given in: Kaminski, G.; Jorgensen, W. L. J. Phys. Chem. 1996, 100, 18010 and for the liquid vapor phase diagram in: Chen, B.; Martin, M. G.; Seipmann, J. I. J. Phys. Chem. B 1998, 102, 2578.
20. A comparison of the performance of three explicit atom models for the density and heat of vaporization for short alkanes is given in: Kaminski, G.; Jorgensen, W. L. J. Phys. Chem. 1996, 100, 18010 and for the liquid vapor phase diagram in: Chen, B.; Martin, M. G.; Seipmann, J. I. J. Phys. Chem. B 1998, 102, 2578.
21. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
22. Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905.
23. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 706, 6638.
24. Padilla, P.; Toxvaerd, S. J. Chem. Phys. 1991, 94, 5650; J. Chem. Phys. 1991, 95, 509.
25. Padilla, P.; Toxvaerd, S. J. Chem. Phys. 1991, 94, 5650; J. Chem. Phys. 1991, 95, 509.
26. Paul, W.; Yoon, D. Y.; Smith, G. D. J. Chem. Phys. 1995, 103, 1702.
27. McCoy, J. D.; Curro, J. G. Macromolecules 1998, 31, 9362.
28. Londono, J. D.; Annis, B. K.; Turner, J. Z.; Soper, A. K. J. Chem. Phys. 1994, 101, 7868.
29. Londono, J. D.; Annis, B. K.; Habenschuss, A.; Smith, G. D.; Borodin, O.; Tso, C.; Hsieh; Soper, A. K. J. Chem. Phys. 1999, 710, 8786.
30. Weeks, J. D.; Chandler, D.; Andersen, H. C. J. Chem. Phys. 1971, 54, 5237.
31. Cerius2 Simulation Tools User's Reference, Molecular Simulations Inc., Cambridge, MA, 1994.
32. Pütz, M.; Curro, J. G.; Grest, G. S. J. Chem. Phys. 2001, 114, 2847.
33. Weinhold, J. D.; Curro, J. G.; Habenschuss, A.; Londono, J. D. Macromolecules 1999, 32, 7276.
34. Schweizer, K. S.; Curro, J. G. Phys. Rev. Lett. 1987, 58, 246.
35. Curro, J. G.; Schweizer, K. S. Macromolecules 1987, 20, 1928.
36. For reviews see: Schweizer, K. S.; Curro, J. G. Adv. Polym. Sci. 1994, 116, 321; Adv. Chem. Phys. 1997, 98, 1.
37. For reviews see: Schweizer, K. S.; Curro, J. G. Adv. Polym. Sci. 1994, 116, 321; Adv. Chem. Phys. 1997, 98, 1.
38. Chandler, D.; Andersen, H. C. J. Chem. Phys. 1972, 57, 1930.
39. Chandler, D. In Studies in Statistical Mechanics VIII; Montroll, E. W., Lebowitz, J. L., Eds.; North-Holland: Amsterdam, 1982; p 274.
40. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids, 2nd ed.; Academic Press: London, 1986.
41. Chandler, D.; Singh, Y.; Richardson, D. M. J. Chem. Phys. 1984, 81, 1975.
42. Nichols, A. L.; Chandler, D.; Singh, Y.; Richardson, D. M. J. Chem. Phys. 1984, 81, 5109.