Atomistic packing models for experimentally investigated swelling states induced by CO 2 in glassy polysulfone and poly(ether sulfone)

Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO 2 gas pressures up to 50 bar at 308 K. The experimental characterization includes the measurement of the time‐dependent v...

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Published in:Journal of polymer science. Part B, Polymer physics Polymer physics, 2006-07, Vol.44 (13), p.1874-1897
Main Authors: Heuchel, Matthias, Böhning, Martin, Hölck, Ole, Siegert, Martin R., Hofmann, Dieter
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Language:English
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description Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO 2 gas pressures up to 50 bar at 308 K. The experimental characterization includes the measurement of the time‐dependent volume dilation of the polymer samples after a pressure step and the determination of the corresponding gas concentrations by gravimetric gas‐sorption measurements. The models obtained by force‐field‐based molecular mechanics and molecular dynamics methods allow a detailed atomistic analysis of representative swelling states of polymer/gas systems, with respect to the dilation of the matrix. Also, changes of free volume distribution and backbone mobility are accessible. The behavior of gas molecules in unswollen and swollen polymer matrices is characterized in terms of sorption, diffusion, and plasticization. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1874–1897, 2006
doi_str_mv 10.1002/polb.20844
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title Atomistic packing models for experimentally investigated swelling states induced by CO 2 in glassy polysulfone and poly(ether sulfone)
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