Calculation of chemical potentials of chain molecules by the incremental gauge cell method

Journal of Chemical Physics

Volumn 135, Issue 21, 2011, Pages

  Rasmussen, Christopher J ^a   Vishnyakov, Aleksey ^a   Neimark, Alexander V ^a  

^a The State University of New Jersey   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION POTENTIAL; BULK SYSTEM; CAPILLARY CONDENSATION; CHAIN MOLECULES; COMPUTATIONAL TIME; GAUGE CELL; HARMONIC BONDS; LENNARD JONES; LINEAR CHAIN; LONG CHAINS; LOW TEMPERATURES; MONOLAYER FORMATION; NANOCONFINEMENTS; PARTICLE INSERTION METHOD; POLYMER PARTITIONING; PORE VOLUME; POROUS SUBSTRATES; RADIUS OF GYRATION; SINGLE CHAINS;

ADSORPTION; CELLS; CHAIN LENGTH; CHEMICAL POTENTIAL; FREE ENERGY; GAGES; MOLECULES; MONOLAYERS; WETTING;

MONTE CARLO METHODS;

POLYMER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; MONTE CARLO METHOD; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MONTE CARLO METHOD; POLYMERS; THERMODYNAMICS;

EID: 83455200081     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3657438     Document Type: Article

References (59)

1. B. Widom, J. Chem. Phys. 39 (11), 2808 (1963). 10.1063/1.1734110
2. M. N. Rosenbluth and A. W. Rosenbluth, J. Chem. Phys. 23 (2), 356 (1955). 10.1063/1.1741967
3. J. Harris and S. A. Rice, J. Chem Phys. 88 (2), 1298 (1988). 10.1063/1.454200
4. J. I. Siepmann, Mol. Phys. 70 (6), 1145 (1990). 10.1080/00268979000101591
5. D. Frenkel, G. C. A. M. Mooij, and B. Smit, J. Phys.: Condensed Matter 4, 3053 (1992). 10.1088/0953-8984/4/12/006
6. J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 96 (8), 6157 (1992). 10.1063/1.462658
7. G. C. A. M. Mooij and D. Frenkel, Molecular Simulation 17 (1), 41 (1996); 10.1080/08927029608024093
8. S. Consta, N. B. Wilding, D. Frenkel, and Z. Alexandrowicz, J. Chem. Phys. 110 (6), 3220 (1999). 10.1063/1.477844
9. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 103 (7), 2703 (1995). 10.1063/1.470504
10. P. Grassberger, Phys. Rev. E 56 (3), 3682 (1997). 10.1103/PhysRevE.56. 3682
11. N. Combe, T. J. H. Vlugt, P. R. T. Wolde, and D. Frenkel, Mol. Phys. 101 (11), 1675 (2003). 10.1080/0026897031000094461
12. S. K. Kumar, I. Szleifer, and A. Z. Panagiotopoulos, Phys. Rev. Lett. 66 (22), 2935 (1991). 10.1103/PhysRevLett.66.2935
13. M. Mller and W. Paul, J. Chem. Phys. 100 (1), 719 (1994). 10.1063/1.466937
14. G. C. Boulougouris, I. G. Economou, and D. N. Theodorou, J. Chem. Phys. 115 (17), 8231 (2001). 10.1063/1.1405849 (Pubitemid 33073727)
15. B. Smit, Mol. Phys. 85 (1), 153 (1995). 10.1080/00268979500101011
16. H. Meirovitch, Comput. Theor. Polym. Sci. 8 (1-2), 219 (1998). 10.1016/S1089-3156(98)00039-7
17. S. K. Kumar, I. Szleifer, and A. Z. Panagiotopoulos, Phys. Rev. Lett. 68, 3658 (1992). 10.1103/PhysRevLett.68.3658
18. B. Smit, G. C. A. M. Mooij, and D. Frenkel, Phys. Rev. Lett. 68 (24), 3657 (1992); 10.1103/PhysRevLett.68.3657
19. S. K. Kumar, J. Chem. Phys. 97 (5), 3550 (1992). 10.1063/1.462989
20. S. K. Kumar, J. Chem Phys. 96 (2), 1490 (1992). 10.1063/1.462183
21. T. Spyriouni, I. G. Economou, and D. N. Theodorou, Macromolecules 30 (16), 4744 (1997). 10.1021/ma970178e
22. M. Rubinstein and R. H. Colby, Polymer Physics (Oxford University Press, New York, 2003).
23. P. Grassberger and R. Hegger, J. Phys.: Condens. Matter 7 (16), 3089 (1995). 10.1088/0953-8984/7/16/005
24. A. V. Neimark and A. Vishnyakov, Phys. Rev. E 62 (4), 4611 (2000). 10.1103/PhysRevE.62.4611
25. A. V. Neimark and A. Vishnyakov, J. Chem. Phys. 122 (23), 234108 (2005). 10.1063/1.1931663 (Pubitemid 41100395)
26. A. Vishnyakov and A. V. Neimark, J. Chem. Phys. 130 (22), 224103 (2009). 10.1063/1.3124186
27. A. V. Neimark and A. Vishnyakov, J. Phys. Chem. B 110 (19), 9403 (2006). 10.1021/jp056407d (Pubitemid 43952962)
28. A. Vishnyakov and A. V. Neimark, J. Phys. Chem. B 105 (29), 7009 (2001); 10.1021/jp003994o (Pubitemid 35338994)
29. A. Vishnyakov and A. V. Neimark, Langmuir 19 (8), 3240 (2003). 10.1021/la0269107
30. A. Vishnyakov and A. V. Neimark, J. Chem. Phys. 119 (18), 9755 (2003). 10.1063/1.1615760
31. A. V. Neimark and A. Vishnyakov, J. Chem. Phys. 122 (17), 174508 (2005). 10.1063/1.1888389 (Pubitemid 40665984)
32. C. J. Rasmussen, A. Vishnyakov, M. Thommes, B. M. Smarsly, F. Kleitz, and A. V. Neimark, Langmuir 26 (12), 10147 (2010); 10.1021/la100268q
33. A. V. Neimark and A. Vishnyakov, J. Chem. Phys. 122 (5), 054707 (2005). 10.1063/1.1829040 (Pubitemid 41047563)
34. P. Kowalczyk, A. Ciach, and A. V. Neimark, Langmuir 24 (13), 6603 (2008). 10.1021/la800406c
35. F. Zheng, X. Zhang, and W. Wang, Langmuir 24 (9), 4661 (2008). 10.1021/la800046s (Pubitemid 351725146)
36. M. Jorge and N. A. Seaton, Mol. Phys. 100 (24), 3803 (2002). 10.1080/00268970210166255
37. J. Jiang and S. I. Sandler, Langmuir 22 (17), 7391 (2006); 10.1021/la0608720 (Pubitemid 44366443)
38. J. Jiang, S. I. Sandler, and B. Smit, Nano Lett. 4 (2), 241 (2004). 10.1021/nl034961y (Pubitemid 38292894)
39. J. Mota and I. Esteves, Adsorption 13 (1), 21 (2007). 10.1007/s10450-007-9006-8 (Pubitemid 46786177)
40. C. J. Rasmussen, A. Vishnyakov, and A. V. Neimark, Adsorption 17 (1), 265 (2011). 10.1007/s10450-011-9325-7
41. L. R. Dodd and D. N. Theodorou, Adv. Polym. Sci. 116, 249 (1994). 10.1007/BFb0080194
42. J. Gao and J. H. Weiner, J. Chem Phys. 91 (5), 3168 (1989). 10.1063/1.456937
43. D. D. Do and H. D. Do, J. Colloid Interface Sci. 316 (2), 317 (2007). 10.1016/j.jcis.2007.08.020 (Pubitemid 350030143)
44. F. T. Wall and F. Mandel, J. Chem. Phys. 63 (11), 4592 (1975). 10.1063/1.431268
45. S. K. Kumar, M. Vacatello, and D. Y. Yoon, J. Chem. Phys. 89 (8), 5206 (1988). 10.1063/1.455611
46. J. I. Siepmann and D. Frenkel, Mol. Phys. 75 (1), 59 (1992). 10.1080/00268979200100061
47. C. D. Wick and J. I. Siepmann, Macromolecules 33 (19), 7207 (2000). 10.1021/ma000172g
48. L. R. Dodd, T. D. Boone, and D. N. Theodorou, Mol. Phys. 78 (4), 961 (1993). 10.1080/00268979300100641
49. W. W. Graessley, R. C. Hayward, and G. S. Grest, Macromolecules 32 (10), 3510 (1999). 10.1021/ma981915p
50. K. Kremer, A. Baumgrtner, and K. Binder, J. Phys. A 15 (9), 2879 (1982). 10.1088/0305-4470/15/9/036
51. A. Baumgrtner, J. Chem. Phys. 72 (2), 871 (1980). 10.1063/1.439242
52. P. I. Ravikovitch and A. V. Neimark, Langmuir 18 (5), 1550 (2002). 10.1021/la0107594 (Pubitemid 35383958)
53. L. D. Gelb, K. E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, Rep. Prog. Phys. 62 (12), 1573 (1999). 10.1088/0034-4885/62/12/201
54. A. V. Neimark, P. I. Ravikovitch, and A. Vishnyakov, Phys. Rev. E 65 (3), 031505 (2002). 10.1103/PhysRevE.65.031505 (Pubitemid 40619107)
55. J. M. Caillol, J. Chem. Phys. 109 (12), 4885 (1998). 10.1063/1.477099 (Pubitemid 128672138)
56. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91 (1), 461 (1989). 10.1063/1.457480
57. D. R. Kent, R. P. Muller, A. G. Anderson, W. A. Goddard, and M. T. Feldmann, J. Comput. Chem. 28 (14), 2309 (2007). 10.1002/jcc.20746 (Pubitemid 47389142)
58. M. G. Martin and A. L. Frischknecht, Mol. Phys. 104, 2439 (2006). 10.1080/00268970600751078 (Pubitemid 44154998)
59. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996). 10.1016/0263-7855(96)00018-5 (Pubitemid 26152973)