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摘要
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.
- 出版日期2012-11
- 单位中国工程物理研究院
