Incorporating molecular scale structure into the van der Waals theory of the liquid-vapor interface

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 8429-8436

  Katsov, Kirill ^a   Weeks, John D ^b  

^a UNIVERSITY OF WASHINGTON   (United States)

^b University of Maryland   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MOLECULAR STRUCTURE; POTENTIAL ENERGY; SURFACE TENSION; VAN DER WAALS FORCES;

LINEAR RESPONSE THEORY;

PHASE INTERFACES;

EID: 0037158959     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp025934j     Document Type: Article

References (25)

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24. We carried out a standard grand canonical MC simulation. There are three types of moves: insertion of a particle, removal of a particle, and a Canonical local movement of a particle. The ratio of the moves was 1:1:20, which we did not try to optimize. Both a hard sphere fluid of appropriate diameter in the field and the reference LJ fluid in the same field were studied. Both simulations give essentially indistinguishable results. The hard sphere simulation is considerably faster and the figure has those results.
25. Other density paths can be used, and in some cases may be preferable. See Y.-G. Chen and J.D. Weeks, to be published.