Rotational isomeric state chains on a high coordination lattice: Dynamic Monte Carlo algorithm details

Journal of Chemical Physics

Volumn 112, Issue 22, 2000, Pages 10049-10055

  Clancy, Thomas C ^a   Mattice, Wayne L ^a  

^a The University of Akron   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; CRYSTAL LATTICES; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POLYPROPYLENES; POLYVINYL CHLORIDES; SOLUBILITY;

MULTIPLE BEAD MONTE CARLO (MC) MOVE; ROTATIONAL ISOMERIC STATE CHAINS; SINGLE BEAD MOVE MONTE CARLO (MC) ALGORITHM; TWO BEAD CRANKSHAFT MONTE CARLO (MC) MOVE;

ISOMERS;

EID: 0033691894     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481640     Document Type: Article

References (29)

1. J. Baschnagel, K. Binder, P. Doruker, A. A. Gusev, O. Hahn, K. Kremer, W. L. Mattice, F. Müller-Plathe, M. Murat, W. Paul, S. Santos, U. W. Suter, and V. Tries, Adv. Polym. Sci. 152, 41 (2000).
2. R. F. Rapold and W. L. Mattice, J. Chem. Soc., Faraday Trans. 91, 2435 (1995).
3. P. Doruker and W. L. Mattice, Macromolecules 30, 5520 (1997).
4. P. J. Flory, Statistical Mechanics of Chain Molecules (Wiley, New York, 1969).
5. W. L. Mattice and U. W. Suter, Conformational Theory of Large Molecules. The Rotational Isomeric State Model in Macromolecular Systems (Wiley, New York, 1994).
6. R. F. Rapold and W. L. Mattice, Macromolecules 29, 2457 (1996).
7. T. Haliloglu and W. L. Mattice, J. Chem. Phys. 108, 6989 (1998).
8. J. Cho and W. L. Mattice, Macromolecules 30, 637 (1997).
9. P. Doruker and W. L. Mattice, Macromol. Symp. 133, 47 (1998).
10. P. Doruker and W. L. Mattice, Macromolecules 31, 1418 (1998).
11. J. H. Jang and W. L. Mattice, Polymer 40, 1911 (1999).
12. V. Vao-soongnern, P. Doruker, and W. L. Mattice, Macromol. Theory Simul. 8, 1 (2000).
13. See Fig. 2 of Ref. 2.
14. H. J. Hilhorst and J. M. Deutch, J. Chem. Phys. 63, 5153 (1975).
15. P. Doruker and R. Ozisik (unpublished).
16. T. C. Clancy and S. E. Webber, Macromolecules 28, 2561 (1995).
17. P. Doruker and W. L. Mattice, Macromol. Theory Simul. 8, 463 (1999).
18. R. C. Reid, J. M. Prausnitz, and B. E. Poling, The Properties of Gases and Liquids, 4th ed. (McGraw-Hill, New York, 1987).
19. T. Haliloglu, J. Cho, and W. L. Mattice, Macromol. Theory Simul. 7, 613 (1998).
20. T. Haliloglu and W. L. Mattice, J. Chem. Phys. 111, 4327 (1999).
21. U. W. Suter, S. Pucci, and P. Pino, J. Am. Chem. Soc. 97, 1018 (1975).
22. W. L. Mattice and T. C. Clancy, Macromolecules 32, 5444 (1999).
23. H. Verdier and W. H. Stockmayer, J. Chem. Phys. 46, 227 (1962).
24. N. Madras, A. Orlitsky, and L. A. Shepp, J. Stat. Phys. 58, 159 (1990).
25. N. Madras and A. D. Sokal, J. Stat. Phys. 50, 109 (1988).
26. G. Zifferer, Macromol. Theory Simul. 8, 433 (1999).
27. T. C. Clancy and S. E. Webber, Macromolecules 30, 1340 (1997).
28. E. J. J. van Rensburg, S. G. Whittington, and N. Madras, J. Phys. A 23, 1589 (1990).
29. I. Neelov, S. Niemelä, and F. Sundholm, J. Non-Cryst. Solids 235, 340 (1998).