In Reply to: Oxygen solubility in melt PET posted by Simon Butler on December 07, 2006 at 18:45:17:

Unfortunately we do not have the reference value that you require for validation of your molecular simulation programmes. However, we are curious to your assumptions with respect to solubility and diffusivity of the gases in the PET state that you want to evaluate. Below I will give an indication of how we usually tackle this mass transfer issue.

For multi component diffusion calculations we usually use physical simulation programmes based on the free volume theory. Parameters that are required for these simulations come from our database of key figures and the solubility calculations carried out by VLXE.

Please do not hesitate to use the forum to follow-up this topic or contact us directly via our form

Sincerely,

: Hello,

: We are performing simulations programmes to determine the solubility and diffusivity of oxygen, carbon dioxide, and nitrogen in poly(ethylene terephthalate) in the melt state but are unable to find any corresponding experimental results in the literature with which to compare our results. Do you have any reference values available for the transport co-efficients of these penetrants through PET at temperatures above 500K applicable at pressures up to 5 bar?

: Many thanks,

:
: Simon Butler & Dr David Adolf,

: Polymer & Complex Fluids Group,
: School of Physics & Astronomy,
: University of Leeds,
: Leeds.
: LS2 9JT