Abstract
An equilibrium theory of fluids
based on a simple free-energy density functional developed and tested in
several preceding articles is here applied to estimate the shape and surface
tension of a gas/liquid interface in a simple LJ(12-6) fluid. The
calculation is carried out at several different levels of approximation. In the
simplest case when a step function profile is assumed the surface tension is
obtained analytically. It is too high by about 50%. By using a moment expansion
of the nonlocal free energy functional, the surface tension can be reduced to a
simple one-dimensional integral. The result is now only slightly high. Finally,
a variational calculation assuming a tanh form for the profile has been carried
out. The effect of nonlocal entropy is examined and found to cause a drop in
the surface tension by 5-10%. The results for the surface tension and width of
the profile are in good agreement with experiment and simulation (deviation c.
0%) when plotted against T/Tc.
Cited by
22 articles.
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