Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

doi:10.1088/1674-1056/21/7/074208

Abstract Amorphous and crystalline poly (chloro-p-xylylene) (PPX C) membranes are constructed by using a novel computational technique, that is, a combined method of NVT+NPT-molecular dynamics (MD) and gradually reducing the size (GRS) methods. The related free volumes are defined as homology clusters. Then the sorption and the permeation of gases in PPX C polymers are studied using grand canonical Monte Carlo (GCMC) and NVT-MD methods. The results show that the crystalline PPX C membranes provide smaller free volumes for absorbing or transferring gases relative to the amorphous PPX C area. The gas sorption in PPX C membranes mainly belongs to the physical one, and H bonds can appear obviously in the amorphous area. By cluster analyzing on the mean square displacement of gases, we find that gases walk along the x axis in the crystalline area and walk randomly in the amorphous area. The calculated permeability coefficients are close to the experimental data.

Keywords: cluster analysis parylene C grand canonical Monte Carlo method molecular dynamics

Received: 05 October 2011
Revised: 11 March 2012
Accepted manuscript online:

PACS:	42.70.Jk	(Polymers and organics)
	21.60.Gx	(Cluster models)
	68.43.Mn	(Adsorption kinetics ?)
	82.56.Lz	(Diffusion)

Corresponding Authors: Shu Yuan-Jie
E-mail: syjfree@sina.com

Cite this article:

Bian Liang(边亮), Shu Yuan-Jie(舒远杰), and Wang Xin-Feng(王新峰) Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies 2012 Chin. Phys. B 21 074208

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Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies

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