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

[<vicpaul' at \`ibm.net>]

 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.
 paul' at \`simulate.chem.vt.edu
 vicpaul' at \`ibm.net