TY - JOUR A1 - Heuchel, M. A1 - Böhning, Martin A1 - Hölck, Ole A1 - Siegert, M.R. A1 - Hofmann, D. T1 - Atomistic Packing Models for Experimentally Investigated Swelling States Induced by CO2 in Glassy Polysulfone and Poly(ether sulfone) JF - Journal of polymer science B, polymer physics N2 - Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO2 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. KW - Molecular modeling KW - Volume dilation KW - Gas sorption KW - Poly(ether sulfones) KW - Free volume KW - Swelling KW - Molecular dynamics KW - Diffusion KW - Plasticization PY - 2006 DO - https://doi.org/10.1002/polb.20844 SN - 0887-6266 SN - 1099-0488 VL - 44 IS - 13 SP - 1874 EP - 1897 PB - Wiley CY - Hoboken, NJ AN - OPUS4-12398 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Heuchel, M. A1 - Böhning, Martin A1 - Hölck, Ole A1 - Siegert, M.R. A1 - Hofmann, D. T1 - Atomistic packing models for experimentally investigated swelling states induced by CO2 in glassy polymers JF - Desalination KW - Glassy polymers KW - Sorption KW - Swelling KW - Molecular Modelling PY - 2006 DO - https://doi.org/10.1016/j.desal.2006.03.100 SN - 0011-9164 VL - 199 IS - 1-3 SP - 443 EP - 444 PB - Elsevier CY - Amsterdam AN - OPUS4-13708 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -