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Knowledge-based Approach to Gas Sorption in Glassy Polymers by Combining Experimental and Molecular Simulation Techniques

Published online by Cambridge University Press:  01 February 2011

Matthias Heuchel
Affiliation:
matthias.heuchel@gkss.de, GKSS Research Center, Institute of Polymer Research, Teltow, Germany
Ole Hölck
Affiliation:
ole.hoelck@izm.fraunhofer.de, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany
Martin Böhning
Affiliation:
martin.boehning@bam.de, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany
Martin R. Siegert
Affiliation:
martin.siegert@gkss.de, GKSS Research Center, Institute of Polymer Research, Teltow, Germany
Dieter Hofmann
Affiliation:
dieter.hofmann@gkss.de, GKSS Research Center, Institute of Polymer Research, Teltow, Germany
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Abstract

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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2009

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References

REFERENCES

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