Improvement of an Entropic-FV model based on solubility parameters for prediction of vapor–liquid equilibria of solvent–polymer systems

Predicting Solubility and Diffusivity of Gases in Polymers under High Pressure: N2 in Polycarbonate and Poly(ether-ether-ketone)

“…The fact that the use of ρ 2 , calculated from the pristine polymer data, led to a very good representation of the experimental N 2 and CH 4 solubility clearly showed that the swelling (during sorption) introduced by such gases was negligible at the pressures considered and that the density of the gas-filled polymer can be taken as the pristine polymer density at the same pressure. This is in line with what is shown in ref , where the pressure range considered is relatively small. In contrast, when the pressure is varied over a broad range (up to 67 MPa), the isothermal compressibility of the polymer may become important.…”

“…If pressure–volume–temperature (PVT) relationships are known for both the gas and the polymer, the equilibrium gas concentration can be estimated by equating the chemical potential of the gas dissolved in the polymer to the chemical potential of the surrounding free gas or by calculating the resulting free volume of the mixture. Among others, the PC-SAFT model, the Simha–Somcynsky hole theory, the Sanchez–Lacombe lattice fluid theory (SL), − and several free volume and UNIFAC models are promising, but to predict S in glassy polymers without strong penetrant-polymer interactions, the nonequilibrium lattice fluid theory (NELF) − is considered to be the most appropriate. The main drawbacks of NELF are that it loses much of its predictive power if accurate experimental volume dilation data are not available and that, in contrast to the improved SL models, it does not take into account differences in polarity between the gas and the polymer.…”

Mass transport and high barrier properties of food packaging polymers

“…For a comprehensive review on the topic (equation-of-state models before 2000) please consult Wei and Sadus (2000). Examples of models that, for sake of space, we have not considered include the UNIFAC and/or free-volume-based models (Rolker et al, 2007;Radfarnia et al, 2005;Wibawa and Widyastuti, 2009;Wang 2007;Serna et al, 2008).…”