Gibbs ensemble simulation of water in spherical cavities

Journal of Chemical Physics

Volumn 113, Issue 12, 2000, Pages 5026-5036

  Brovchenko, Ivan ^a   Paschek, Dietmar ^a   Geiger, Alfons ^a  

^a TU DORTMUND UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); FUNCTIONS; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; OXYGEN; PHASE EQUILIBRIA; SURFACES; TEMPERATURE;

BULK RESERVOIR; CHEMICAL EQUILIBRATION; GIBBS ENSEMBLE SIMULATION; MOLECULAR TRANSFERS; SPHERICAL CAVITIES; STRUCTURAL PROPERTIES;

WATER;

EID: 0034272405     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1289246     Document Type: Article

References (86)

1. D. C. Steytler, J. C. Dore, and C. J. Wright, J. Phys. Chem. 87, 2458 (1983).
2. D. C. Steytler and J. C. Dore, Mol. Phys. 56, 1001 (1985).
3. Y. P. Handa, M. Zakrewski, and C. Fairbridge, J. Phys. Chem. 96, 8594 (1992).
4. K. Overloop and L. Van Gerven, J. Magn. Reson., Ser. A 101, 179 (1993).
5. Y. Hirama, T. Takahashi, M. Nino, and T. Sato, J. Colloid Interface Sci. 184, 349 (1996).
6. E. W. Hansen, M. Stokler, and R. Schmidt, J. Phys. Chem. 100, 2195 (1996).
7. E. W. Hansen, E. Tangstad, E. Myrvold, and T. Myrstad, J. Phys. Chem. B 101, 10709 (1997).
8. K. Morishige and K. Nobuoka, J. Chem. Phys. 107, 6965 (1997).
9. J. M. Baker, J. C. Dore, and P. Behrens, J. Phys. Chem. B 101, 6226 (1997).
10. T. Takamuku, M. Yamagami, H. Wakita, Y. Masuda, and T. Yamaguchi, J. Phys. Chem. B 101, 5730 (1997).
11. K. Morishige and K. Kawano, J. Chem. Phys. 110, 4867 (1999).
12. C. Favire, D. Bellet, and G. Dolino, Eur. Phys. J. B 7, 19 (1999).
13. M.-C. Bellisent-Funel, J. Lal. and L. Bosio, J. Chem. Phys. 98, 4246 (1993).
14. K. Ishikiriyama and M. Todoki, Thermochim. Acta 256, 213 (1995).
15. T. Ishizaki, M. Maruyama, Y. Furukawa, and J. G. Dash, J. Cryst. Growth 163, 455 (1996).
16. T. Iiyama, K. Nishikawa, T. Suzuki, and K. Kaneko, Chem. Phys. Lett. 274, 152 (1997).
17. J. D. F. Ramsay, Adv. Colloid Interface Sci. 76-77, 13 (1998).
18. M.-C. Bellisent-Funel, S. H. Chen. and J.-M. Zanotti, Phys. Rev. E 51, 4558 (1995).
19. E. W. Hansen, R. Schmidt, M. Stockler, and D. Akporiac. Microporous Mater. 5, 143 (1995).
20. R. Kimmich, S. Stapf, and A. I. Maklakov, Magn. Reson. Imaging 14, 793 (1996).
21. J. Texeira, J.-M. Zanotti, M.-C. Bellisent-Funel, and S.-H. Chen, Physica B 234, 370 (1997).
22. S. Mitra, R. Mukhopadhyay, K. T. Pillai, and V. N. Vaidya, Solid State Commun. 105, 719 (1998).
23. M.-C Bellisent-Funel, S. H. Chen, and J.-M. Zanotti, Phys. Rev. E 59, 3084 (1999).
24. B. Jonsson, Chem. Phys. Lett. 82, 520 (1981).
25. M. Marchesi, Chem. Phys. Lett. 97, 224 (1983).
26. R. Sonnenschein and K. Heinzinger, Chem. Phys. Lett. 102, 550 (1983).
27. G. Barabino, C. Gavotti, and M. Marchesi, Chem. Phys. Lett. 104, 478 (1984).
28. C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984).
29. E. Spohr and K. Heinzinger, Chem. Phys. Lett. 123, 218 (1986).
30. J. P. Valleau and A. A. Gardner, J. Chem. Phys. 86, 4162 (1987).
31. E. Spohr and K. Heinzinger, J. Chem. Phys. 84, 2304 (1986).
32. O. A. Karim and A. D. J. Haymet, J. Chem. Phys. 89, 6889 (1988).
33. J. Hautman, J. W. Halley, and Y.-J. Rhee, J. Chem. Phys. 91, 467 (1989).
34. R. F. Cracknell, D. Nicholson, and N. G. Parsonage, Mol. Phys. 75, 1023 (1992).
35. A. Delville, J. Phys. Chem. 97, 9703 (1993).
36. D. E. Ulberg and K. E. Gubbins, Mol. Simul. 13, 205 (1994).
37. S. H. Lee and P. J. Rossky, J. Chem. Phys. 100, 3334 (1994).
38. D. E. Ulberg and K. E. Gubbins, Mol. Phys. 84, 1139 (1995).
39. X. Xia and M. L. Berkowitz, Phys. Rev. Lett. 74, 3193 (1995).
40. K. Heinzinger, Mol. Simul. 16, 19 (1996).
41. J. C. Shelley and G. N. Patey, Mol. Phys. 88, 385 (1996).
42. J. R. Grigera, S. G. Kalko, and J. Fischbarg, Langmuir 12, 154 (1996).
43. S. K. Das, M. M. Sharma, and R. S. Schechter, J. Phys. Chem. 100, 7122 (1996).
44. J. Forsman, B. Jonsson, and C. E. Woodward, J. Phys. Chem. 100, 15005 (1996).
45. Y. C. Kong, D. Nicholson, N. G. Parsonage, and L. Thomson, Mol. Phys. 89, 835 (1996).
46. E. Spohr, J. Chem. Phys. 106, 388 (1997).
47. J. C. Shelley, G. N. Patey, D. R. Berard, and G. M. Torrie, J. Chem. Phys. 107, 2122 (1997).
48. C. H. Bridgeman and N. T. Skipper, J. Phys.: Condens. Matter 9, 4081 (1997).
49. E. Spohr, J. Chem. Phys. 107, 6342 (1997).
50. M. Sakurai, H. Tumagawa, K. Ariga, T. Kunitake, and Y. Inoue, Chem. Phys. Lett. 289, 567 (1998).
51. H. Spohr, A. Trokhymchuk, and D. Henderson, J. Electroanal. Chem. 450, 281 (1998).
52. I.-C. Yeh and M. L. Berkowitz, J. Electroanal. Chem. 450, 313 (1998).
53. I.-C. Yeh and M. L. Berkowitz, Chem. Phys. Lett. 301, 81 (1999).
54. A. Ignaczak and J. A. N. F. Gomes, J. Mol. Struct.: THEOCHEM 464, 227 (1999).
55. M. Maddox, D. Ulberg, and K. E. Gubbins, Fluid Phase Equilibria 104, 145 (1995).
56. M. S. P. Sansom, I. D. Kerr, and R. Sankararamakrishnan, Biophys. J. 70, 693 (1996).
57. M. Rovere, M. A. Ricci, D. Velatti, and F. Bruni, J. Chem. Phys. 108, 9859 (1998).
58. C. Harting, W. Witschel, and E. Spohr, J. Phys. Chem. B 102, 1241 (1998).
59. A. Kohlmeyer, C. Harting, and E. Spohr, J. Mol. Liq. 78, 233 (1998).
60. E. Spohr, C. Harting, P. Gallo, and M. Rovere, J. Mol. Liq. 80, 165 (1999).
61. A. C. Belch and M. Berkowitz, Chem. Phys. Lett. 113, 278 (1985).
62. P. Linse, J. Chem. Phys. 90, 4992 (1989).
63. P. Linse and B. Halle, Mol. Phys. 67, 537 (1989).
64. L. Zhang, H. T. Davis, D. M. Kroll, and H. S. White, J. Phys. Chem. 99, 2878 (1995).
65. A. F. Terzis, P. T. Snee, and E. T. Samulski, Chem. Phys. Lett. 264, 481 (1997).
66. J. Faeder and B. M. Ladanyi, J. Phys. Chem. B 104, 1033 (2000).
67. E. N. Brodskaya, J. C. Eriksson, A. Laaksonen, and A. I. Rusanov, J. Colloid Interface Sci. 180, 86 (1996).
68. V. V. Zakharov, E. N. Brodskaya, and A. Laaksonen, J. Chem. Phys. 107, 10675 (1997).
69. D. J. Adams, Mol. Phys. 28, 1241 (1974).
70. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
71. A. Z. Panagiotopoulos, Mol. Phys. 62, 701 (1987).
72. A. Gonzalez, J. A. White, F. L. Roman, and R. Evans, J. Chem. Phys. 109, 3637 (1998).
73. M. Schoen, M. Thommes, and G. H. Findenegg, J. Chem. Phys. 107, 3262 (1997).
74. M. Miyahara and K. E. Gubbins, J. Chem. Phys. 106, 2865 (1997).
75. M. W. Maddox and K. E. Gubbins, J. Chem. Phys. 107, 9659 (1997).
76. W. T. GozdZ, K. E. Gubbins, and A. Z. Panagiotopoulos, Mol. Phys. 84, 825 (1995).
77. R. Heintschke, T. Bast, E. Aydt, and M. Kotelyanskii, J. Mol. Model. [Electronic Publication] 2, 319 (1996).
78. W. R. Smith and H. E. Vortler, Chem. Phys. Lett. 249, 470 (1996).
79. J. C. Shelley and G. N. Patey, J. Chem. Phys. 102, 7656 (1995).
80. R. M. Shroll and D. E. Smith, J. Chem. Phys. 110, 8295 (1999).
81. S. C. McGrother and K. E. Gubbins, Mol. Phys. 97, 955 (1999).
82. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 109, 1486 (1998).
83. F. Scortinio, A. Geiger, and H. E. Stanley, Nature (London) 354, 218 (1991).
84. H. E. Stanley, S. V. Buldyrev, and M. Canpolat, Physica A 257, 213 (1998).
85. K. Bagchi, S. Balasubramanian, and M. L. Klein, J. Chem. Phys. 107, 8561 (1997).
86. F. Franks, in Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1, p. 115.