A configurational-bias approach for the simulation of inner sections of linear and cyclic molecules

Journal of Chemical Physics

Volumn 113, Issue 24, 2000, Pages 11382-11392

  Chen, Zhong ^a   Escobedo, Fernando A ^a  

^a Cornell University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AROMATIC HYDROCARBONS; CHEMICAL BONDS; CROSSLINKING; ISOTHERMS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

EXTENDED CONTINUUM CONFIGURATIONAL BIAS (ECCB) TECHNIQUES; REBRIDGING CONFIGURATIONAL BIAS (RCB) METHOD;

OLIGOMERS;

EID: 0034505378     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (49)

1. T. A. Weber and E. Helfand, J. Chem. Phys. 71, 4760 (1979).
2. D. Frenkel and B. Smit, Mol. Phys. 75, 983 (1992).
3. J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 96, 6157 (1992).
4. M. N. Rosenbluth and A. W. Rosenbluth, J. Chem. Phys. 23, 356 (1955).
5. H. Meirovitch, Phys. Rev. A 68, 3699 (1985);
6. J. Chem. Phys. 89, 2514 (1988).
7. P. H. Verdier and W. H. Stockmayer, J. Chem. Phys. 36, 227 (1962).
8. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 102, 2636 (1995).
9. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 104, 4788 (1996).
10. M. Vendruscolo, J. Chem. Phys. 106, 2970 (1997).
11. D. Frenkel and B. Smit, Understanding Molecular Simulations (Academic, New York, 1996).
12. L. R. Dodd, T. D. Boone, and D. N. Theodorou, Mol. Phys. 78, 961 (1993).
13. P. V. K. Pant and D. N. Theodorou, Macromolecules 28, 7224 (1995);
14. V. G. Mavrantzas, T. D. Boone, E. Zervopoulou, and D. N. Theodorou, Macromolecules ibid. 32, 5072 (1999).
15. E. Leontidis, J. J. de Pablo, M. Laso, and U. W. Suter, Adv. Polym. Sci. 116, 283 (1994).
16. M. W. Deem and J. S. Bader, Mol. Phys. 87, 1245 (1996).
17. M. G. Wu and M. W. Deem, Mol. Phys. 97, 559 (1999);
18. J. Chem. Phys. 111, 6625 (1999).
19. S. Consta, T. J. H. Vlugt, J. W. Hoeth, B. Smit, and D. Frenkel, Mol. Phys. 97, 1243 (1999).
20. A. Uhlherr, Macromolecules 33, 1351 (2000).
21. H. Yamakawa, Modern Theory of Polymer Solutions (Harper & Row, New York, 1971).
22. S. K. Nath, F. A. Escobedo, and J. J. de Pablo, J. Chem. Phys. 108, 9905 (1998).
23. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
24. J. P. Ryckaert and A. Bellemans, Chem. Phys. Lett. 30, 123 (1975).
25. G. D. Smith and R. L. Jaffe, J. Phys. Chem. 100, 18718 (1996).
26. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A. H. Fuchs, J. Chem. Phys. 112, 5499 (2000).
27. S. Toxvaerd, J. Chem. Phys. 93, 4290 (1990).
28. P. van der Ploeg and H. J. C. Berendsen, J. Chem. Phys. 94, 5650 (1991).
29. K. Hukushima and K. Nemoto, J. Phys. Soc. Jpn. 65, 1604 (1996).
30. U. H. E. Hansmann, Chem. Phys. Lett. 281, 140 (1997).
31. Q. Yan and J. J. de Pablo, J. Chem. Phys. 111, 9509 (1999).
32. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988).
33. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
34. J. R. Errington and A. Z. Panagiotopoulos, J. Phys. Chem. B 103, 6314 (1999).
35. J. R. Errington and A. Z. Panagiotopoulos, J. Chem. Phys. 111, 9731 (1999).
36. B. Neubauer, A. Boutin, B. Tavitian, and A. H. Fuchs, Mol. Phys. 97, 769 (1999).
37. N. B. Wilding and K. Binder, Physica A 231, 439 (1996).
38. P. B. Conrad and J. J. de Pablo, Fluid Phase Equilibria 151, 51 (1998).
39. W. R. Rocha, R. J. Pliego, S. M. Resende, H. F. Dos Santosi M. A. De Oliveira, and W. B. De Alameida, J. Comput. Chem. 19, 524 (1998).
40. F. A. L. Anet and V. J. Basus, J. Am. Chem. Soc. 95, 4424 (1973).
41. R. K. Bharadwaj, Mol. Phys. 98, 211 (2000).
42. D. Cremer and J. A. Pople, J. Am. Chem. Soc. 97, 1354 (1975);
43. D. Cremer, J. Phys. Chem. 94, 5502 (1990).
44. D. G. Evans and J. C. A. Boeyens, Acta Crystallogr., Sect. B: Struct. Sci. B44, 663 (1988);
45. F. A. Allen, J. A. K. Howard, and N. A. Pitchford, Acta Crystallogr., Sect. B: Struct. Sci. ibid. B52, 882 (1996).
46. B. D. Smith and R. Srivastava, Thermodynamic Data for Pure Compounds (Elsevier, Amsterdam, 1986).
47. B would have been slightly smaller, about 51 K.
48. M. D. Macedonia and E. J. Maginn, Mol. Phys. 96, 1375 (1999).
49. C. D. Wick and J. I. Siepmann, Macromolecules 33, 7207 (2000).