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Molecular simulations of the solubility of gases in polyethylene below its melting temperature

✍ Scribed by Peyman Memari; Véronique Lachet; Bernard Rousseau


Book ID
104088412
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
487 KB
Volume
51
Category
Article
ISSN
0032-3861

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✦ Synopsis


We have employed Monte Carlo simulations in the osmotic ensemble to study the solubility of three different gases (N 2 , CH 4 , CO 2 ) in polyethylene. The simulations are performed at temperatures below the polymer melting point. Although under such conditions, polyethylene is in a semicrystalline state, we have used simulation boxes containing only a purely amorphous material. We show that under such circumstances, computed solubilities are 4e5 times larger than experimental data. We therefore introduce an original use of the osmotic ensemble to implicitly account for the effects of the complex morphology of semicrystalline materials on gas solubility. We have made the assumption that i) the network formed by polymer chains trapped between different crystallites and ii) the changes in local density from crystalline regions to purely amorphous regions, may be both represented by an ad-hoc constraint exerted on the amorphous phase. A single constraint value emerges, independent of the gas nature, characteristic of the crystalline degree of the polymer. It is concluded that the role of this constraint is mostly to reproduce the effective density of the permeable phase of the real material, indirectly giving insights into the morphology of a semicrystalline polymer.


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The diffusion of gases in semicrystallin
✍ G. V. Kozlov; G. E. Zaikov 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 56 KB 👁 2 views

## Abstract The fractal analysis and the cluster model of the polymer amorphous structure make it possible to account for a change in the diffusion coefficient in polyethylene both above and below the melting temperature. The proposed interpretation explains the diffusivity jump at the melting poin