Potential params for xylenes

[randy[ AT ]pylos.cchem.Berkeley.EDU (Randall Snurr)]

 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 unpublished), please send me e-mail at the address below.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[ AT ]pylos.cchem.berkeley.edu