Self-adapting fixed-end-point configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions

Macromolecules

Volumn 33, Issue 19, 2000, Pages 7207-7218

  Wick, Collin D ^a   Siepmann, J Ilja ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PROBABILITY;

INTRAMOLECULAR INTERACTIONS;

MACROMOLECULES;

EID: 0034269997     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma000172g     Document Type: Article

References (48)

1. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem Phys. 1953, 21, 1087.
2. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
3. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: New York, 1996.
4. Ferguson, D. M.; Siepmann, J. I.; Truhlar, D. G. Monte Carlo Methods in Chemical Physics; Adv. Chem. Phys. Vol. 105; Wiley: New York, 1999.
5. Kremer, K.; Binder, K. Comput. Phys. Rep. 1988, 7, 259.
6. Leontidis, E.; de Pablo, J. J.; Laso, M.; Suter, U. W. In Advances in Polymer Science; Springer-Verlag: New York, 1994; Vol. 116, p 185.
7. Siepmann, J. I. Mol. Phys. 1990, 70, 1145.
8. Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59.
9. Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys.: Condens. Matter 1992, 4, 3053.
10. de Pablo J. J.; Laso, M.; Suter, U. W. J. Chem. Phys. 1992, 96, 2695.
11. Macedonia, M. D.; Maginn, E. J. Mol. Phys. 1999, 96, 1375.
12. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
13. Rosenbluth, M. N.; Rosenbluth, A. W. J. Chem. Phys. 1955, 23, 356
14. Verdier, P. H.; Stockmayer, W. H. J. Chem. Phys. 1962, 36, 227.
15. Hilhorst, H. J.; Deutch, J. M. J. Chem. Phys. 1975, 63, 5153.
16. Kumar, S. K.; Vacatello, M.; Yoon, D. Y. J. Chem. Phys. 1988, 89, 5206.
17. Li, X.; Chiew, Y. C. J. Chem. Phys. 1994, 101, 2522.
18. Carmesin, I.; Kremer, K. Macromolecules 1988, 21, 2819.
19. Shaffer, J. S. J. Chem. Phys. 1994, 101, 4205.
20. Dodd, L. R.; Boone, T.; Theodorou, D. N. Mol. Phys. 1993, 78, 961.
21. Pant, P. V. K.; Theodorou, D. N. Macromolecules 1995, 28, 7224.
22. Mavrantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules 1999, 32, 5072.
23. Deem, M. W.; Bader, J. S. Mol. Phys. 1996, 87, 1245.
24. Wu, M. H. G.; Deem, M. W. Mol. Phys. 1999, 97, 559.
25. Wu, M. H. G.; Deem, M. W. J. Chem. Phys. 1999, 111, 6625.
26. Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1995, 102, 2636.
27. Neubauer, B.; Boutin, A.; Tavitian, B.; Fuchs, A. H. Mol. Phys. 1999, 97, 769.
28. Dijkstra, M.; Frenkel, D.; Hansen, J. J. Chem. Phys. 1994, 101, 3179.
29. Vendruscolo, M. J. Chem. Phys. 1997, 106, 2970.
30. Mooij, G. C. A. M.; Frenkel, D. J. Chem. Phys. 1992, 97, 5113.
31. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
32. van der Ploeg, P.; Berendsen, H. J. C. J. Chem. Phys. 1982, 94, 3271.
33. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 813.
34. Lorentz, H. A. Ann. Phys. 1881, 12, 127.
35. Berthelot, D. C. R. Hebd. Seances Acad. Sci., Paris 1898, 126, 1703.
36. McDonald, I. R. Mol. Phys. 1972, 23, 41.
37. Vlugt, T. J. H.; Martin, M. G.; Smit, B.; Siepmann, J. I.; Krishna, R. Mol. Phys. 1998, 94, 727.
38. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
39. Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527.
40. Smit, B.; de Smedt, P.; Frenkel, D. Mol. Phys. 1989, 68, 931.
41. Esselink, K.; Loyens, L. D. J. C.; Smit, B. Phys. Rev. E 1995, 51, 1560.
42. Mackie, A. D.; Tavitian, B.; Boutin, A.; Fuchs, A. H. Mol. Simul. 1997, 19, 1.
43. Errington, J. R.; Panagiotopoulos, A. Z. J. Phys. Chem. B 1999, 103, 6314.
44. Stephenson, R. M.; Stanislaw, M. Handbook of the Thermodynamics of Organic Compounds; Elsevier: New York, 1987; p 373.
45. Wick, C. D.; Potoff, J. J.; Siepmann, J. I., unpublished results.
46. Martin, M. G.; Siepmann, J. I. J. Am. Chem. Soc. 1997, 119, 8921.
47. Consta, S.; Vlugt, T. J. H.; Hoeth, J. W.; Smit, B.; Frenkel, D. Mol. Phys. 1999, 97, 1243.
48. Uhlherr, A. Macromolecules 2000, 33, 1351.