a novel method for predictions of the gas permeation parameters of polymers on the basis of their chemical structure论文.pdf

Journal of Membrane Science 487 (2015) 189 –198 Contents lists available at ScienceDirect Journal of Membrane Science journal homepage: /locate/memsci A novel method for predictions of the gas permeation parameters of polymers on the basis of their chemical structure V. Ryzhikh a, D. Tsarev b, A. Alentiev a, Yu. Yampolskii a,n a A.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, Leninskii Prospect, 29, Moscow, Russia b OOO NII “Mitoingeniry ”, Moscow State University, Russia a r t i c l e i n f o a b s t r a c t Article history: This work presents the results of further development of incremental (group contribution) methods for Received 29 December 2014 prediction of the gas transport parameters (permeability (P) and diffusion (D ) coefficients) of amorphous Received in revised form glassy polymers. The source of information was a big Database that comprises the P and D values for 20 March 2015 about 900 polymers. The method of the modified atomic contributions was revisited using much Accepted 22 March 2015 enlarged set of polymeric structures. In addition, a novel one, the bond contribution method, was Available online 4 April 2015 employed for the first time for predictions of the P and D values of a standard set of gases (He, H , O , N ,