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공공누리This item is licensed Korea Open Government License

Title
Molecular Simulation and Experimental Study of Substituted Polyacetylenes: Fractional Free Volume, Cavity Size Distributions and Diffusion Coefficients
Author(s)
이혁재이혁재
Publication Year
2006-06-29
Abstract
Glassy, disubstituted acetylene-based polymers exhibit extremely high gas permeabilities and high vapor/gas selectivities, which is quite unusual for conventional glassy polymers such as polysulfone. Diffusion coefficients of poly[1-phenyl-2-[p-(trimethylsilyl)phenyl]acetylene] (PTMSDPA) and poly[diphenylacetylene] (PDPA) were
obtained using both molecular simulation and experimental techniques. PTMSDPA, a disubstituted glassy acetylene-based polymer, exhibits higher diffusivity than its desilylated analogue, PDPA. Simulation results are in good agreement with experimental data. Cavity size (free volume) distributions of both polymers are also obtained using an energetic-based algorithm (in’t Veld et al., J. Phys. Chem. B 2000, 104, 12028) developed
recently. Larger cavities in PTMSDPA contribute to its higher diffusivity, and higher permeability.
Keyword
glassy polymer; free volume; polyacetylene; permeability
Journal Title
The journal of physical chemistry. B, Materials, surfaces, interfaces & biophysical
Citation Volume
110
ISSN
1089-5647
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/13622
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