Premium
Relation between amorphous structure of polymers and penetrant diffusion: A molecular dynamics simulation
Author(s) -
Takeuchi Hisao,
Okazaki Keiji
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650111
Subject(s) - penetrant (biochemical) , amorphous solid , molecular dynamics , statistical physics , polymer , materials science , diffusion , chemical physics , thermodynamics , chemistry , physics , computational chemistry , crystallography , composite material , organic chemistry
Molecular dynamics simulation has been performed for studying the relation between amorphous structure of polymers and penetrant diffusion. The self‐diffusion coefficients of O 2 and He in various polymer models, which differ from each other in view of the amorphous structure, were calculated above their glass transition temperatures. The amorphous structure was characterized by considering the percolation of the unoccupied volume. A good correlation was found between the self‐diffusion coefficients and the number of clusters in the unoccupied volume at the critical point of the percolation. Based on the simulated cluster size distribution at the critical point, we defined a parameter into which effects of both the amorphous structure and the penetrant size are well incorporated. It was confirmed that the penetrant diffusion is intimately associated with the amorphous structure of polymers.