TY - CONF A1 - Heuchel, M. A1 - Hölck, Ole A1 - Böhning, Martin A1 - Siegert, R. A1 - Hofmann, D. ED - Qi, Y. ED - H.E. Fang, ED - N. Reynolds, ED - Liu, Z.-K. T1 - Knowledge-based approach to gas sorption in glassy polymers by combining experimental and molecular simulation techniques T2 - MRS Fall Meeting 2008 - Symposium W - Computational Materials Design via Multiscale Modeling (Proceedings) N2 - We present a method which allows to calculate gas sorption in complex polymers where, as slow processes, gas induced plasticization and volume dilation are important factors. Since the relaxational swelling of the polymer matrix that is observed at elevated gas concentrations takes hours or days, the swelling process is orders of magnitudes too slow to simulate the respective molecular dynamics in reasonable time and effort. To address this apparent incompatibility of experiment and simulation, we use single representative reference states from experiment and construct atomistic packing models according to these specifications. Gas sorption of CO2 and CH4 was successfully calculated on polysulfone, a 6FDA-polyimide, and a polymer of intrinsic microporosity, PIM-1, at 308 K and pressures up to 50 bar. T2 - MRS Fall Meeting 2008 - Symposium W - Computational Materials Design via Multiscale Modeling CY - Boston, MA, USA DA - 2008-12-01 KW - Gas sorption KW - Molecular modelling KW - Simulation KW - Glassy polymers PY - 2009 DO - https://doi.org/10.1557/PROC-1130-W06-10 VL - 1130 SP - W06 EP - W10 AN - OPUS4-19106 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -