Science China Technological Sciences

, Volume 56, Issue 1, pp 40–47

Theoretical calculation on permeation of gas molecules through crystalline poly (p-xylylene) (PPX) films


DOI: 10.1007/s11431-012-5068-2

Cite this article as:
Bian, L., Shu, Y., Xu, J. et al. Sci. China Technol. Sci. (2013) 56: 40. doi:10.1007/s11431-012-5068-2


Molecular mechanics (MM) and the gradually reduced size (GRS) techniques were used to construct the crystalline poly-p-xylylene (PPX) films, including PPX N, PPX C and PPX D. The corresponding chain-end area of crystalline PPX films provides enough free volumes for adsorbing and transferring gas molecules. Then, the permeable properties of gases were calculated using Grand Canonical Monte Carlo (GCMC), NVT-Molecular Dynamics (MD) and cluster analysis methods. The calculated diffusion coefficients are in the same order of magnitude over a range of temperatures and pressures. And there is no permeation property of gases in the inner part of the crystalline PPX films.


crystalline parylene gas molecules diffusion sorption 

Copyright information

© Science China Press and Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & ChemistryChinese Academy of SciencesUrumqiChina
  2. 2.China Institute of Chemicals MaterialsChina Academy of Engineering PhysicsMianyangChina

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