Calculating the free energy of self-assembled structures by thermodynamic integration

Journal of Chemical Physics

Volumn 128, Issue 2, 2008, Pages

  Müller, Marcus ^a   Daoulas, Kostas Ch ^a  

^a UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; LAMELLAR STRUCTURES; POLYMERIZATION; SELF ASSEMBLY; THERMODYNAMICS;

DISORDER TRANSITIONS; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

EID: 38349059919     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2818565     Document Type: Article

References (60)

1. M. Müller, K. Katsov, and M. Schick, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2006.08.003 434, 113 (2006).
2. K. Binder and M. Müller, Curr. Opin. Colloid Interface Sci. COCSFL 1359-0294 10.1016/S1359-0294(00)00074-1 5, 315 (2000).
3. L. Leibler, Macromolecules MAMOBX 0024-9297 10.1021/ma60078a047 13, 1602 (1980).
4. G. H. Fredrickson and E. Helfand, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453566 87, 697 (1987).
5. J. L. Barrat and G. H. Fredrickson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461109 95, 1281 (1991).
6. E. F. David and K. S. Schweizer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466820 100, 7767 (1994).
7. S. Stepanow, Macromolecules MAMOBX 0024-9297 10.1021/ma00128a037 28, 8233 (1995).
8. A. Kudlay and S. Stepanow, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1541612 118, 4272 (2003).
9. O. N. Vassiliev and M. W. Matsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1562616 118, 7700 (2003).
10. D. C. Morse, Ann. Phys. (N.Y.) APNYA6 0003-4916 10.1016/j.aop.2006.02.015 321, 2318 (2006).
11. A. Alexander-Katz and G. H. Fredrickson, Macromolecules MAMOBX 0024-9297 10.1021/ma070005h 40, 4075 (2007).
12. H. X. Guo and K. Kremer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1562615 118, 7714 (2003).
13. N. M. Maurits and J. G. E. M. Fraaije, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474313 107, 5879 (1997).
14. E. Reister, M. Müller, and K. Binder, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.64.041804 64, 041804 (2001).
15. M. Müller and F. Schmid, Adv. Polym. Sci. APSIDK 0065-3195 185, 1 (2005).
16. H. P. Deutsch and K. Binder, Macromolecules MAMOBX 0024-9297 10.1021/ma00049a019 25, 6214 (1992).
17. M. Müller and K. Binder, Macromolecules MAMOBX 0024-9297 10.1021/ma00110a016 28, 1825 (1995).
18. U. Micka and K. Binder, Macromol. Theory Simul. MTHSEK 1022-1344 10.1002/mats.1995.040040303 4, 419 (1995).
19. M. Parrinello and A. Rahman, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.328693 52, 7182 (1981).
20. M. Murat, G. S. Grest, and K. Kremer, Macromolecules MAMOBX 0024-9297 10.1021/ma981512p 32, 595 (1999).
21. C. A. Tyler and D. C. Morse, Macromolecules MAMOBX 0024-9297 10.1021/ma034601x 36, 8184 (2003).
22. J. L. Barrat, G. H. Fredrickson, and S. W. Sides, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0455529 109, 6694 (2005).
23. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448024 81, 3188 (1984).
24. A. D. Bruce, N. B. Wilding, and G. J. Ackland, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.3002 79, 3002 (1997).
25. N. B. Wilding and A. D. Bruce, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.5138 85, 5138 (2000).
26. S. Y. Sheu, C. Y. Mou, and R. Lovett, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.51.R3795 51, R3795 (1995).
27. G. Grochola, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1637575 120, 2122 (2004).
28. D. M. Eike, J. F. Brennecke, and E. J. Maginn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1823371 122, 014115 (2005).
29. M. Müller and G. D. Smith, J. Polym. Sci., Part B: Polym. Phys. JPBPEM 0887-6266 10.1002/polb.20385 43, 934 (2005).
30. K. C. Daoulas, M. Müller, M. P. Stoykovich, S. M. Park, Y. J. Papakonstantopoulos, J. J. de Pablo, P. F. Nealey, and H. H. Solak, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.036104 96, 036104 (2006a).
31. K. C. Daoulas and M. Müller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2364506 125, 184904 (2006).
32. K. C. Daoulas, M. Müller, J. J. de Pablo, P. F. Nealey, and G. D. Smith, Soft Matter SMOABF 1744-683X 10.1039/b602610a 2, 573 (2006b).
33. M. Müller, K. Katsov, and M. Schick, J. Polym. Sci., Part B: Polym. Phys. JPBPEM 0887-6266 10.1002/polb.10456 41, 1441 (2003).
34. J. C. Shillcock and R. Lipowsky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1498463 117, 5048 (2002).
35. M. Kranenburg, M. Venturoli, and B. Smit, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp035007s 107, 11491 (2003).
36. M. Kranenburg and B. Smit, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0457646 109, 6553 (2005).
37. J. Shelley, M. Shelley, R. Reeder, S. Bandyopadhyay, P. Moore, and M. Klein, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp011637n 105, 9785 (2001).
38. C. Loison, M. Mareschal, K. Kremer, and F. Schmid, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1626634 119, 13138 (2003).
39. G. Brannigan and F. L. H. Brown, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1625913 120, 1059 (2004).
40. I. Cooke, K. Kremer, and M. Deserno, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.72.011506 72, 011506 (2005).
41. G. Brannigan, L. C. L. Lin, and F. L. H. Brown, Eur. Biophys. J. EBJOE8 0175-7571 10.1007/s00249-005-0013-y 35, 104 (2006).
42. G. H. Fredrickson, V. Ganesan, and F. Drolet, Macromolecules MAMOBX 0024-9297 10.1021/ma011515t 35, 16 (2002).
43. J. G. E. M. Fraaije, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465536 99, 9202 (1993).
44. J. G. E. M. Fraaije, B. A. C. van Vlimmeren, N. M. Maurits, M. Postma, O. A. Evers, C. Hoffmann, P. Altevogt, and G. Goldbeckwood, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473129 106, 4260 (1997).
45. F. A. Detcheverry, K. C. Daoulas, M. Müller, and J. J. de Pablo, " Monte Carlo simulations of a coarse grain model for block copolymer systems.," in Coarse-graining of condensed phase and biomolecular systems, edited by, G. Voth, (Chapman and Hall/CRC Press, Taylor and Francis Group, London, UK, in press).
46. J. W. Eastwood, R. W. Hockney, and D. N. Lawrence, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/0010-4655(80)90052-1 19, 215 (1980).
47. M. Deserno and C. Holm, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477414 109, 7678 (1988).
48. A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsovvelyaminov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462133 96, 1776 (1992).
49. P. Virnau and M. Müller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1739216 120, 10925 (2004).
50. B. A. Berg, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF02189233 82, 323 (1996).
51. F. G. Wang and D. P. Landau, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2050 86, 2050 (2001).
52. M. Müller and J. J. de Pablo, Lect. Notes Phys. LNPHA4 0075-8450 703, 67 (2006).
53. M. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
54. P. J. Rossky, J. D. Doll, and H. L. Friedman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436415 69, 4628 (1978).
55. M. Müller and C. Pastorino, e-print arXiv:cond-mat/0708.4245.
56. T. Geisinger, M. Müller, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479778 111, 5241 (1999a).
57. T. Geisinger, M. Müller, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479823 111, 5251 (1999b).
58. M. Müller, Soft Condensed Matter, edited by, G. Gompper, and, M. Schick, (Wiley, New York, 2006), Vol. 1, p. 179.
59. M. Müller, Macromolecules MAMOBX 0024-9297 10.1021/ma00123a024 28, 6556 (1995).
60. M. Müller, K. Binder, and L. Schafer, Macromolecules MAMOBX 0024-9297 10.1021/ma991932u 33, 4568 (2000).