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Volumn 114, Issue 1, 2001, Pages 416-425

Using mean field theory to determine the structure of uniform fluids

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); FLUID DYNAMICS;

EID: 0035151780     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1329881     Document Type: Article
Times cited : (13)

References (39)
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    • J. D. Weeks, D. Chandler, and H. C. Anderson, J. Chem. Phys. 54, 5237 (1971): D. Chandler, J. D. Weeks, and H. C. Andersen, Science 220, 787 (1983).
    • (1983) Science , vol.220 , pp. 787
    • Chandler, D.1    Weeks, J.D.2    Andersen, H.C.3
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    • D. E. Sullivan and G. Stell, J. Chem. Phys. 69, 5450 (1978); D. E. Sullivan, D. Levesque, and J. J. Weis, ibid. 72, 1170 (1980).
    • (1978) J. Chem. Phys. , vol.69 , pp. 5450
    • Sullivan, D.E.1    Stell, G.2
  • 10
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    • B. Widom, Science 157, 375 (1967). See also H. C. Longuet-Higgins and B. Widom, Mol. Phys. 8, 549 (1964).
    • (1967) Science , vol.157 , pp. 375
    • Widom, B.1
  • 15
    • 0342874634 scopus 로고    scopus 로고
    • note
    • To compare with simulations, we actually used the standard cutoff and shifted LJ potential with cutoff radius at r = 2.5σ.
  • 16
  • 18
    • 0342874633 scopus 로고    scopus 로고
    • note
    • A preliminary account of this part of our work was published in Ref. 5.
  • 19
    • 0342440112 scopus 로고    scopus 로고
    • note
    • In practice, since in MD only forces are needed, we actually iterated the gradient of Eq. (3), with forces determined "on the fly" during the simulation. This also allowed us to test other more complicated approximations to the ERF that involved gradients, such as the "inhomogeneous force equation" introduced in Ref. 5. As already discussed in Ref. 5, only small differences were found, so we report here only results for the simpler Eq. (3).
  • 21
    • 0002546271 scopus 로고
    • edited by H. L. Frisch and J. L. Lebowitz Benjamin, New York
    • J. K. Percus, in The Equilibrium Theory of Classical Fluids, edited by H. L. Frisch and J. L. Lebowitz (Benjamin, New York, 1964), p. 11-33.
    • (1964) The Equilibrium Theory of Classical Fluids , pp. 11-33
    • Percus, J.K.1
  • 22
    • 0343309655 scopus 로고    scopus 로고
    • note
    • This is equivalent to the local density approximation often used in density functional theories. See Ref. 13.
  • 24
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    • D. Chandler, Phys. Rev. E 48, 2898 (1993). See also G. E. Crooks and D. Chandler, ibid. 56, 4217 (1997).
    • (1993) Phys. Rev. E , vol.48 , pp. 2898
    • Chandler, D.1
  • 29
    • 36449009180 scopus 로고
    • This approximation has been suggested in slightly different contexts by Z. Tang, L. E. Seriven, and H. T. Davis, J. Chem. Phys. 95, 2659 (1991) and by J. A. Barker and D. Henderson, ibid. 47, 4714 (1967).
    • (1991) J. Chem. Phys. , vol.95 , pp. 2659
    • Tang, Z.1    Seriven, L.E.2    Davis, H.T.3
  • 30
    • 34250318301 scopus 로고
    • This approximation has been suggested in slightly different contexts by Z. Tang, L. E. Seriven, and H. T. Davis, J. Chem. Phys. 95, 2659 (1991) and by J. A. Barker and D. Henderson, ibid. 47, 4714 (1967).
    • (1967) J. Chem. Phys. , vol.47 , pp. 4714
    • Barker, J.A.1    Henderson, D.2
  • 31
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    • unpublished
    • J. D. Weeks (unpublished).
    • Weeks, J.D.1
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    • note
    • This follows immediately from Eq. (12) by considering the density response to a small shift in the external potential. See Ref. 28.
  • 34
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    • R. A. Lovett, C. Y. Mou, and F. P. Buff, J. Chem. Phys. 65, 570 (1976). See also M. Wertheim, ibid. 65, 2377 (1976).
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    • Wertheim, M.1
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    • for further discussion of this point
    • 0. See S. Iatsevitch and F. Forstmann, J. Chem. Phys. 107, 6925 (1997) for further discussion of this point.
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    • Iatsevitch, S.1    Forstmann, F.2
  • 36
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    • note
    • R, gives another reason for preferring the use of these equations.


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