CAPE-OPEN

Upon encountering an interesting reaction, I thought to ask your advice before spending time on a COCO-impossible problem. Could the functional group (UNIFAC) property estimating feature of PCD manager be used to characterize the monomer and the polymer for a catalyzed homogeneous reaction? The MP of the polymer is 60 C with a Mw of ~800,000 g/mol.

I think Polymers are better simulated with SAFT type of EOS. At the moment TEA and the PCD manager aren't catering to polymer type of thermodynamics and properties. You might want to consider writing your own CAPE-OPEN Property Package (COPP) if you want to go that route. I believe the www.amsterchem.com website has tools to help you on the way. We would be interested in extending the ChemSep COPP to do this but only if someone else provides routines/data/documentation that we can just append to our tools.

- Harry