TY - JOUR A1 - Hölck, Ole A1 - Heuchel, M. A1 - Böhning, Martin A1 - Hofmann, D. T1 - Simulation of Experimentally Observed Dilation Phenomena During Integral Gas Sorption in Glassy Polymers N2 - A molecular modeling investigation of dilation effects induced by sorbed gas molecules in two glassy polymers is presented. As experimental reference, integral sorption of CO2 and CH4 was measured for polysulfone (PSU) and a polyimide (6FDA-TrMPD, PI4) at 308 K and a pressure of 10 bar. Simultaneously, the gas induced swelling effect was measured with a dilatometer based on a capacitive distance sensor recorded. The experimental evidence of the (on the observed time scale and concentration levels) elastic nature of the gas induced dilation is supported by the dilation and contraction behavior observed in molecular dynamics (MD) simulations of respective detailed atomistic packing models. These models were constructed in accordance with gas concentration levels obtained from the experimental sorption results. Quantitative deviations between simulated and measured dilations are discussed as a consequence of an anelastic response of the polymer matrix which is too fast to be resolved in the experiments whose kinetics is dominated by diffusional processes. In the simulation, the initial insertion of penetrant molecules into equilibrated packing models circumvents the slow diffusional process of the experiment and allows a reasonable representation of the dilation process as well as a closer investigation. Our simulation approach reveals a different behavior for PSU and PI4 on the corresponding time scale. Most likely, the different chain mobility of the two polymers is responsible for the respective response to the inserted amount of gas molecules which is discussed in terms of the different chain mobilities of the two polymers. KW - Diffusion KW - Dilation KW - Gas sorption KW - Molecular modeling KW - Poly(ether sulfones) KW - Polyimides KW - Swelling PY - 2008 DO - https://doi.org/10.1002/polb.21342 SN - 0887-6266 SN - 1099-0488 VL - 46 IS - 1 SP - 59 EP - 71 PB - Wiley CY - Hoboken, NJ AN - OPUS4-16206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Heuchel, M. T1 - Knowledge Based Approach to Gas Sorption in Glassy Polymers by Combining Experimental and Molecular Simulation Techniques T2 - 2008 Materials Research Society (MRS) Fall Meeting CY - Boston, MA, USA DA - 2008-12-01 PY - 2008 AN - OPUS4-18994 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Böhning, Martin A1 - Hölck, Ole A1 - Heuchel, M. A1 - Hofmann, D. T1 - Characterization of gas sorption in glassy polymers combining experimental and molecular modeling techniques KW - Glassy Polymers KW - Gas Sorption KW - Molecular Modelling KW - Diffusion PY - 2008 SN - 0743-0515 VL - 98 SP - 875 EP - 876 PB - Division of Polymeric Materials Science and Engineering, American Chemical Society CY - Washington, DC AN - OPUS4-17485 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -