From vicpaul@ibm.net Sat Jul 13 14:13:49 1996 Received: from smtp-gw01.ny.us.ibm.net for vicpaul@ibm.net by www.ccl.net (8.7.5/950822.1) id OAA23746; Sat, 13 Jul 1996 14:11:55 -0400 (EDT) From: Received: (from uucp@localhost) by smtp-gw01.ny.us.ibm.net (8.6.9/8.6.9) id SAA18444; Sat, 13 Jul 1996 18:11:44 GMT Received: from slip166-72-252-66.nc.us.ibm.net(166.72.252.66) by smtp-gw01.ny.us.ibm.net via smap (V1.3mjr) id smahKAB4o; Sat Jul 13 18:11:00 1996 Received: by slip166-72-252-66.nc.us.ibm.net (IBM OS/2 SENDMAIL VERSION 1.3.14/2.12um) id AA0020; Sat, 13 Jul 96 14:11:59 -0700 Message-Id: <9607132111.AA0020@slip166-72-252-66.nc.us.ibm.net> Mime-Version: 1.0 Date: Sat, 13 Jul 96 14:02:47 +0500 To: "Richard Moss" , "CCL" Reply-To: vicpaul@ibm.net Subject: Re: CCL:3D Lennard-Jones phase diagrams? X-Mailer: Ultimedia Mail/2 Lite, IBM T. J. Watson Research Center Content-Id: <16_61_1_837280967> Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit 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@simulate.chem.vt.edu vicpaul@ibm.net