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u"urrlu ", Ivlerr`"rul`e oL`er`Ll5, IO \ lJJY, *-a 8-1" a Elsevler Science Pubhshers B V , Amsterdam

Summary: u"urrlu ", Ivlerr`"rul`e oL`er`Ll5, IO \ lJJY, *-a 8-1" a
Elsevler Science Pubhshers B V , Amsterdam
Modelling of the diffusion of carbon dioxide in polyimide
matrices by computer simulation*
E. Smit, M.H.V. Mulder, C.A. Smolders, H. Karrenbeld, J van Eerden and D. Feil
Department of Chemzcal Technology, Unzverszty of Twente, P 0 Box 217, 7500 AE Enschede (The Netherlands)
(Fkcelved August 5,1991, accepted m revised form June 11,1992)
Computer aided molecular modelhng IS used to visualize the motion of CO, gas molecules znszde a
polylmlde polymer matnx The polymers simulated are two GFDA-bases polylmldes, GFDA-4PDA and
6FDA-440DA These polymers have also been synthesized m our laboratory, and thus the simulated
properties could directly be compared with "real-world" data The slmulatlon experiments have been
performed usmg the GROMOS I package The polymer boxes were created usmg the soft-core method,
with short (11 segments) chains This results m highly relaxed and totally amorphous polylmlde matri-
ces The motion of randomly placed CO, molecules m the boxes during molecular dynamics runs was
followed, revealing three types of motion Jumping, contmuous- and trapped motion The calculated
dlffuslvltles are unreahstlc, but possible shortcommgs m our model are Qven
Keywords dlffuslon, gas and vapor permeation, theory, computer modelhng, polymer matnx
The permeation and diffusion behavior of


Source: Al Hanbali, Ahmad - Department of Applied Mathematics, Universiteit Twente


Collections: Engineering