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

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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 ,