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  Anisotropic diffusion of small penetrants in the delta crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study

Milano, G., Guerra, G., & Müller-Plathe, F. (2002). Anisotropic diffusion of small penetrants in the delta crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study. Chemistry of Materials, 14(7), 2977-2982.

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 Creators:
Milano, G.1, Author           
Guerra, G., Author
Müller-Plathe, Florian1, Author           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Abstract: The diffusional behavior of helium and carbon dioxide in crystalline syndiotactic polystyrene, in its nanoporous delta form, has been studied by means of molecular simulation. Crystallographic directions corresponding to prevailing diffusion pathways between crystalline cavities have been determined. Moreover, diffusion coefficients and their anisotropy at different temperatures have been calculated. For both gases at all temperatures, preferential diffusion pathways are parallel to the crystallographic ac planes, corresponding to rows of parallel helices with minimum interchain distances. Diffusion of carbon dioxide is slower and more anisotropic than that of helium. For both gases, the preferred diffusion pathways are along the <101> directions at low temperatures while parallel to the chain axes at high temperatures.

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Language(s): eng - English
 Dates: 2002-07
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28677
ISI: 000176929000027
Other: P-02-65
 Degree: -

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Title: Chemistry of Materials
  Alternative Title : Chem. Mat.
Source Genre: Journal
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Pages: - Volume / Issue: 14 (7) Sequence Number: - Start / End Page: 2977 - 2982 Identifier: ISSN: 0897-4756