A novel method for predictions of the gas permeation parameters of polymers on the basis of their chemical structure

作者：Ryzhikh V; Tsarev D; Alentiev A; Yampolskii Yu^*

来源：Journal of Membrane Science, 2015, 487: 189-198.

DOI：10.1016/j.memsci.2015.03.055

• Permeability coefficients
• Diffusion coeffidents
• Methods of predictions of gas permeation parameters
• Amorphous glassy polymers
• Random copolymers

This work presents the results of further development of incremental (group contribution) methods for prediction oldie gas transport parameters (permeability (P) and diffusion (D) coefficients) of amorphous glassy polymers. The source of information was a big Database that comprises the P and D values for about 900 polymers. The method of the modified atomic contributions was revisited using much enlarged set of polymeric structures, in addition, a novel one, the bond contribution method, was employed for the first time for predictions of the P and D values of a standard set of gases (He, H-2, O-2, N-2, CO2 and CH4). it was shown that both approaches allow the accurate (improved) predictions of the gas permeation parameters but the latter is more precise (correlation factors R-2 > 0.9). It was also demonstrated that found group contributions permit predictions of the permeability coefficients of random copolymers of different classes.

• 出版日期2015-8-1