From owner-chemistry@ccl.net Tue May  5 11:05:01 2015
From: "Peter Kraus p.kraus12~!~imperial.ac.uk" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Calculating Transport Properties
Message-Id: <-51343-150505102921-26604-s7+WoDWt1ZmoLwJORpTQSw*server.ccl.net>
X-Original-From: "Peter  Kraus" <p.kraus12-.-imperial.ac.uk>
Date: Tue, 5 May 2015 10:29:20 -0400


Sent to CCL by: "Peter  Kraus" [p.kraus12*imperial.ac.uk]
Dear colleagues,
I would like to calculate transport properties for a set of species for application in kinetic modelling, namely the following:

Lennard-Jones sigma and epsilon,
rotational collision number (Zrot),
rotational heat capacoty (Crot),
gas phase (vapour) viscosity,

I have tried using Reaction Mechanism Generator, but I am having difficulty with larger aromatic species, and it doesn't provide all of the required data. 

I have accurate thermodynamic properties in the form of JANAF polynomials for the species in question, if that helps.

Thanks a lot in advance,
Peter Kraus