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A novel multiscale method for the prediction of the volumetric and gas solubility behavior of high-Tg polyimides

: Minelli, M.; Angelis, M.G. de; Hofmann, D.


Fluid phase equilibria 333 (2012), S.87-96
ISSN: 0378-3812
Fraunhofer IAP ()

A multiscale method for the evaluation of the fluid solubility in glassy polymers with high glass transition temperature T-g is presented and applied to the case of two polyimides. Ultem and Kapton. The method adopts Molecular Dynamics (MD) to simulate the polymer pressure-volume-temperature (pVT) behavior at temperatures above T-g not experimentally accessible. Such values are used to obtain the polymer parameters for the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) Equation of State (EoS) required to calculate the gas solubility in the polymers below T-g with the Non Equilibrium PC-SAFT model. The MD-simulated polymer density values agree with the experimental and simulated data available, and the solubility calculated with the Non Equilibrium model represents correctly the experimental values for CH4. N-2, O-2 and CO2 sorption in Ultem, and the CO2 and SO2 solubility in Kapton at different temperatures. The approach can be applied to other high-T-g glassy polymers.