Cavity formation and the drying transition in the Lennard-Jones fluid

Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

Volumn 61, Issue 2, 2000, Pages 1501-1506

  Huang, David M ^a   Chandler, David ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; PROBABILITY DISTRIBUTIONS;

CAVITY FORMATION; CAVITY SURFACES; DRYING TRANSITIONS; LENNARD JONES; LENNARD JONES FLUID; MICROSCOPIC LENGTH SCALE; MOLECULAR CENTERS; SMALL CAVITIES;

DRYING;

EID: 5244341206     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevE.61.1501     Document Type: Article

References (31)

1. A. Wallqvist and B.J. Berne, J. Phys. Chem. 99, 2893 (1995).
2. D.E. Sullivan, D. Levesque, and J.J. Weis, J. Chem. Phys. 72, 1170 (1980).
3. K. Lum and A. Luzar, Phys. Rev. E 56, R6283 (1997).
4. K. Binder, D.P. Landau, and D.M. Kroll, Phys. Rev. Lett. 56, 2272 (1986).
5. R.M. Pashley, P.M. McGuiggan, B.W. Ninham, and D.F. Evans, Science 229, 1088 (1985); H.K. Christenson and P.M. Claesson, ibid. 239, 390 (1988), J.L. Parker, P.M. Claesson, and P. Attard, J. Phys. C 98, 8468 (1994); D. Bérard, P. Attard, and G.N. Patey, J. Chem. Phys. 98, 7236 (1993).
6. R.M. Pashley, P.M. McGuiggan, B.W. Ninham, and D.F. Evans, Science 229, 1088 (1985); H.K. Christenson and P.M. Claesson, ibid. 239, 390 (1988), J.L. Parker, P.M. Claesson, and P. Attard, J. Phys. C 98, 8468 (1994); D. Bérard, P. Attard, and G.N. Patey, J. Chem. Phys. 98, 7236 (1993).
7. R.M. Pashley, P.M. McGuiggan, B.W. Ninham, and D.F. Evans, Science 229, 1088 (1985); H.K. Christenson and P.M. Claesson, ibid. 239, 390 (1988), J.L. Parker, P.M. Claesson, and P. Attard, J. Phys. C 98, 8468 (1994); D. Bérard, P. Attard, and G.N. Patey, J. Chem. Phys. 98, 7236 (1993).
8. R.M. Pashley, P.M. McGuiggan, B.W. Ninham, and D.F. Evans, Science 229, 1088 (1985); H.K. Christenson and P.M. Claesson, ibid. 239, 390 (1988), J.L. Parker, P.M. Claesson, and P. Attard, J. Phys. C 98, 8468 (1994); D. Bérard, P. Attard, and G.N. Patey, J. Chem. Phys. 98, 7236 (1993).
9. K. Lum, D. Chandler, and J.D. Weeks, J. Phys. Chem. B 103, 4570 (1999).
10. P. Lijnzaad and P. Argos, Proteins: Struct., Funct., Genet. 28, 333 (1997).
11. J.D. Weeks, K. Katsov, and K. Vollmayr, Phys. Rev. Lett. 81, 4400 (1998).
12. G. Hummer, S. Garde, A.E. García, A. Pohorille, and L.R. Pratt, Proc. Natl. Acad. Sci. USA 93, 8951 (1996).
13. G. Hummer, S. Garde, A.E. García, M.E. Paulaitis, and L.R. Pratt, J. Phys. Chem. B 102, 10 469 (1998)
14. M.A. Gomez, L.R. Pratt, G. Hummer, and S. Garde, J. Phys. Chem. B 103, 3520 (1999).
15. J.K. Johnson, J.A. Zollweg, and K.E. Gubbins, Mol. Phys. 78, 591 (1993).
16. G.A. Chapela, G. Saville, S.M. Thompson, and J.S. Rowlinson, J. Chem. Soc., Faraday Trans. 2 8, 1133 (1977).
17. C.D. Hollcomb, P. Clancy, and J.A. Zollweg, Mol. Phys. 78, 437 (1993).
18. J.D. Weeks, D. Chandler, and H.C. Andersen, J. Chem. Phys. 54, 5237 (1971).
19. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithm to Applications (Academic Press, San Diego, 1996).
20. D. Chandler, Phys. Rev. E 48, 2898 (1993).
21. H. Reiss, H.L. Frisch. and J.L. Lebowitz, J. Chem. Phys. 31, 369 (1959).
22. F.H. Stillinger, J. Solution Chem. 2, 141 (1973).
23. J.D. Weeks, R.L.B. Selinger, and J.Q. Broughton, Phys. Rev. Lett. 75, 2694 (1995).
24. R.D. Groot, N.M. Faber, and J.P.v.d. Eerden, J. Chem. Phys. 62, 861 (1987).
25. H. Reiss, H.L. Frisch, E. Helfand, and J.L. Lebowitz, J. Chem. Phys. 32, 119 (1960).
26. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic Press, London, 1986).
27. This equation for λ coincides with the relationship λ= √m/a used in Ref. [6].
28. 1 is 0.25 and 0.078, respectively, for water and the LJ fluid.
29. G. Hummer and S. Garde, Phys. Rev. Lett. 80, 4193 (1998).
30. R.A. Pierrotti, J. Phys. Chem. 69, 281 (1965).
31. Stillinger's theory requires the specification of a shell length. In the application of his theory, illustrated in Figs. 2 and 3, we have assigned 0.58σ as the value of this length. This value was chosen because our simulation results show that density cumulants of higher order than the variance contribute significantly to P(N;v) only for cavities with radii larger than this size.