Subject: Re: CCL:3D Lennard-Jones phase diagrams?

From: <[email-masked]>
Date: Sat, 13 Jul 96 14:02:47 +0500

Richard,

You may want to take a look at one of my publications:

V.P. Gregory and J.C. Schug, "NPT Monte Carlo Calculation of Isotherms for the
Lennard-Jones Fluid", 1994, Molecular Physics, 82, 677.

The abstract:

    The isotherms of the Lennard-Jones fluid have been calculated by NPT Monte
Carlo computer simulation.  Empirical coefficients were determined for a
truncated virial equation of state fitted to our data.  Spinodal points were
located for each temperature.  For reduced temperatures less than 0.90, we
succeeded in temporarily isolating clusters during the gas to liquid
transition.  Density profiles were calculated for clusters at and above the
spinodal pressures.  The clusters above the spinodal pressure had liquid-like
densities at their centers and were identified as critical condensation
clusters.  The clusters at the spinodal increased in size with temperature and
had densities roughly half as dense as the equilibrium liquid at their centers.

As you can see, the paper concentrated on the gas-liquid region, but this may be 
a start.

Feel free to contact me if you have any questions or want a copy of our 3D LJ 
state points.

----------------------------------------------------------------------------
V. Paul Gregory, Ph.D.
[email-masked]
[email-masked]