The role of fluctuations in both density functional and field theory of nanosystems

Journal of Chemical Physics

Volumn 120, Issue 6, 2004, Pages 2558-2564

  Reguera, David ^a   Reiss, Howard ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FIELD THEORY (FT); FREE ENERGY FUNCTIONAL;

COMPUTER SIMULATION; FLUID DYNAMICS; FREE ENERGY; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MONTE CARLO METHODS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACE PROPERTIES; THERMODYNAMICS; VECTORS;

NANOSTRUCTURED MATERIALS;

EID: 1542742200     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1638737     Document Type: Article

References (50)

1. G. J. M. Koper and H. Reiss, J. Phys. Chem. 100, 422 (1986); P. Attard, J. Chem. Phys. 103, 9984 (1995); D. S. Corti, Phys. Rev. E 64, 016128 (2001); Mol. Phys. 100, 1887 (2002).
2. G. J. M. Koper and H. Reiss, J. Phys. Chem. 100, 422 (1986); P. Attard, J. Chem. Phys. 103, 9984 (1995); D. S. Corti, Phys. Rev. E 64, 016128 (2001); Mol. Phys. 100, 1887 (2002).
3. G. J. M. Koper and H. Reiss, J. Phys. Chem. 100, 422 (1986); P. Attard, J. Chem. Phys. 103, 9984 (1995); D. S. Corti, Phys. Rev. E 64, 016128 (2001); Mol. Phys. 100, 1887 (2002).
4. G. J. M. Koper and H. Reiss, J. Phys. Chem. 100, 422 (1986); P. Attard, J. Chem. Phys. 103, 9984 (1995); D. S. Corti, Phys. Rev. E 64, 016128 (2001); Mol. Phys. 100, 1887 (2002).
5. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
6. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
7. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
8. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
9. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
10. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
11. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
12. H. Reiss, Y. Djikaev, and R. K. Bewles, J. Chem. Phys. 117, 557 (2002); H. Reiss and R. K. Bowles, ibid. 113, 8615 (2000); 111, 7501 (1999); 111, 9965 (1999); I. Kusaka, Z.-G. Wang, and J. H. Seinfeld, ibid. 108, 3416 (1998); I. Kusaka, D. W. Oxtoby, and Z.-G. Wang, ibid. 111, 9958 (1999); 115, 6898 (2001).
13. D. Reguera, R. K. Bowles, Y. Djikaev, and H. Reiss, J. Chem. Phys. 118, 340 (2003).
14. H. Reiss and D. Reguera (unpublished).
15. S. F. Sciamanna and J. M. Prausnitz, AIChE J. 33, 1351 (1987).
16. R. Evans, Adv. Phys. 28, 143 (1979); R. Evans, in Fundamentals of Inhomogeneous Fluids, edited by D. Henderson (Dekker, New York, 1992).
17. R. Evans, Adv. Phys. 28, 143 (1979); R. Evans, in Fundamentals of Inhomogeneous Fluids, edited by D. Henderson (Dekker, New York, 1992).
18. A. Gonzalez, J. A. White, F. L. Roman, S. Velasco, and R. Evans, Phys. Rev. Lett. 79, 2466 (1997).
19. J. A. White, A. Gonzalez, F. L. Roman, and S. Velasco, Phys. Rev. Lett. 84, 1220 (2000).
20. D. W. Oxtoby and R. Evans, J. Chem. Phys. 89, 7521 (1988).
21. P. I. Ravikovitch, A. Vishnayakov, and A. V. Neimark, Phys. Rev. E 64, 011602 (2001).
22. A nice discussion of field theory in the context of Landau theory of magnetization can be found in N. Goldenfeld, Lectures on Phase Transitions and the Renormalization Group (Addison-Wesley, Reading, MA, 1994).
23. J. S. Langer and L. A. Turski, Phys. Rev. A 8, 3230 (1973).
24. A. J. Yang, J. Chem. Phys. 79, 6289 (1983).
25. A. J. Yang, J. Chem. Phys. 82, 2082 (1985).
26. K. Binder and M. H. Kalos, J. Stat. Phys. 22, 363 (1980).
27. P. Schaaf, B. Senger, J. C. Voegel, R. K. Bowles, and H. Reiss, J. Chem. Phys. 114, 8091 (2001).
28. C. L. Weakliem and H. Reiss, J. Chem. Phys. 99, 5374 (1993).
29. D. J. Lee, M. M. Telo da Gama, and K. E. Gubbins, J. Chem. Phys. 85, 490 (1986).
30. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973); 60, 246 (1974).
31. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973); 60, 246 (1974).
32. D. J. McGinty, J. Chem. Phys. 58, 4733 (1973).
33. M. Rao, B. J. Berne, and M. H. Kalos, J. Chem. Phys. 68, 1325 (1978).
34. N. G. Garcia and J. M. S. Torroja, Phys. Rev. Lett. 47, 186 (1981).
35. V. Talanquer and D. W. Oxtoby, J. Chem. Phys. 100, 5190 (1994).
36. M. P. Moody and P. Attard, J. Chem. Phys. 117, 6705 (2002).
37. J. Schmelzer and F. Schweitzer, Z. Phys. Chem. (Leipzig) 271, 565 (1990).
38. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, Boston, 1996).
39. J. A. Hernando, J. Phys.: Condens. Matter 14, 303 (2002).
40. P. Tarazona and R. Evans, Mol. Phys. 48, 799 (1983).
41. Even though we are fixing the center of mass of the N molecules to the center of the container, there is still a small translational contribution to the density profiles due to fluctuations of the center of mass of the drop with respect to the center of mass of the whole system. But to unambiguously locate the center of mass of the drop at the center of the container that would require having a particular cluster criterion and results that would be dependent on it, so that the comparison would not be so clear.
42. The authors are unaware of any proof of the uniqueness theorem in the case of the canonical ensemble, but it should be analogous to that in the grand ensemble.
43. J. K. Percus, J. Stat. Phys. 15, 505 (1976); J. Chem. Phys. 75, 1316 (1981); A. Robledo and C. Varea, J. Stat. Phys. 26, 513 (1981).
44. J. K. Percus, J. Stat. Phys. 15, 505 (1976); J. Chem. Phys. 75, 1316 (1981); A. Robledo and C. Varea, J. Stat. Phys. 26, 513 (1981).
45. J. K. Percus, J. Stat. Phys. 15, 505 (1976); J. Chem. Phys. 75, 1316 (1981); A. Robledo and C. Varea, J. Stat. Phys. 26, 513 (1981).
46. J. Barret, J. Chem. Phys. 107, 7989 (1997).
47. Y. Drossinos and P. G. Kevrekidis, Phys. Rev. E 67, 026127 (2003).
48. R. Evans, Mol. Phys. 42, 1169 (1981).
49. U. M. B. Marconi and P. Tarazona, J. Chem. Phys. 110, 8032 (1999); A. Pérez-Madrid, D. Reguera, and J. M. Rubí, J. Phys.: Condens. Matter 14, 1651 (2002).
50. U. M. B. Marconi and P. Tarazona, J. Chem. Phys. 110, 8032 (1999); A. Pérez-Madrid, D. Reguera, and J. M. Rubí, J. Phys.: Condens. Matter 14, 1651 (2002).