From randy@pylos.cchem.Berkeley.EDU  Tue Nov 24 10:46:19 1992
Date: Tue, 24 Nov 92 18:46:19 PST
From: randy@pylos.cchem.Berkeley.EDU (Randall Snurr)
Message-Id: <9211250246.AA12969@pylos.cchem.Berkeley.EDU>
To: CHEMISTRY@ccl.net
Subject: Potential params for xylenes



Hello,

I am searching for any information about molecular simulations of liquid
p-xylene.  If you know of any such simulations in the literature (or
unpublished), please send me e-mail at the address below.  I will 
summarize for the group if there is interest.  I am interested in what 
potential parameters were used and how well the parameters performed in 
predicting experimental thermodynamic properties.

The reason for wanting this information is that I am hoping to do
simulations of p-xylene in zeolites and it would be best if I can
start with p-xylene potential parameters from liquid phase simulations.
We have already done simulations at very low sorbate loadings, but
for higher loadings, we will need p-xylene/p-xylene potential
parameters.  For the zeolite/p-xylene interactions, we are using a
combination of Lennard-Jones centers and point charges.

Thanks for your help; my literature search a year ago did not turn up
anything useful.




Randy Snurr
201 Gilman Hall
Department of Chemical Engineering
University of California
Berkeley, CA  94720  U.S.A.

randy@pylos.cchem.berkeley.edu