Dresden 2006 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 3: Polymer Materials

CPP 3.7: Talk

Monday, March 27, 2006, 11:45–12:00, ZEU 114

Investigation of Swollen Polymer/Gas-Systems: Atomistic Packing Models Based on Experimental Properties — •Martin Böhning¹, Matthias Heuchel², Ole Hölck¹, and Martin R. Siegert² — ¹Bundesanstalt für Materialforschung und -prüfung (BAM), Unter den Eichen 87, 12205 Berlin, Germany — ²GKSS Forschungszentrum, Institut für Polymerforschung, Kantstrasse 55, 14513 Teltow, Germany

Changes in glassy polymers induced by sorption of substantial amounts of small penetrant molecules can affect the amorphous packing structure as well as the molecular mobility of the polymer chains. These changes - manifested as swelling and plasticisation phenomena - can have radical influences on relevant properties, especially concerning the gas transport behaviour in membrane or barrier applications. Based on sorption and dilation measurements of CO2 in different glassy polymers (e.g. polysulfone and a polyimide) detailed atomistic packing models have been created using MM/MD-simulation techniques. The analysis of representative models of swollen and unswollen states allows a detailed characterisation of these changes in terms of free volume distribution and molecular mobility. Solubilities and diffusivities of penetrants in these models were calculated using MD and GCMC methods. Results are evaluated in relation to phenomenological models and compared to experimental findigs in order to prove the reliability and predictive abilities of this approach.