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A molecular dynamics study on permeability of gases through parylene AF8 membranes
Author(s) -
Bian Liang,
Shu Yuanjie,
Wang Xinfeng
Publication year - 2012
Publication title -
polymers for advanced technologies
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.61
H-Index - 90
eISSN - 1099-1581
pISSN - 1042-7147
DOI - 10.1002/pat.2077
Subject(s) - membrane , amorphous solid , permeation , materials science , molecular dynamics , parylene , permeability (electromagnetism) , chemical engineering , chemical physics , polymer , composite material , crystallography , computational chemistry , chemistry , biochemistry , engineering
The amorphous and crystalline poly‐p‐xylylene (parylene) AF8 membranes are constructed by a novel computational technique, that is, a combined method of NVT + NPT‐molecular dynamics (MD) and gradually reduce the size. The related permeation properties are calculated using Grand Canonical Monte Carlo (GCMC) and NVT‐MD methods. The results show that amorphous and crystalline parylene AF8 membranes have different permeation properties. Compared with amorphous parylene AF8 area, crystalline parylene AF8 membranes provide less walking paths of gases. In parylene AF8 membranes, gases walk front and back among the stable sites for holding the minimal energy. Furthermore, gases walk just along the y axis of crystalline cell, however, randomly in amorphous area. The corresponding permeability coefficients approach the experimental data. Copyright © 2011 John Wiley & Sons, Ltd.