Hostname: page-component-78c5997874-8bhkd Total loading time: 0 Render date: 2024-11-20T03:59:33.676Z Has data issue: false hasContentIssue false

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:
[email protected], GKSS Research Center, Institute of Polymer Research, Teltow, Germany
Ole Hölck
Affiliation:
[email protected], Federal Institute for Materials Research and Testing (BAM), Berlin, Germany
Martin Böhning
Affiliation:
[email protected], Federal Institute for Materials Research and Testing (BAM), Berlin, Germany
Martin R. Siegert
Affiliation:
[email protected], GKSS Research Center, Institute of Polymer Research, Teltow, Germany
Dieter Hofmann
Affiliation:
[email protected], GKSS Research Center, Institute of Polymer Research, Teltow, Germany
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Hölck, O., Siegert, M.R., Heuchel, M. and Böhning, M., Macromolecules 39, 95909604 (2006).Google Scholar
2. Eslami, H. and Müller-Plathe, F., Macromolecules 40, 64136421 (2007).Google Scholar
3. Hölck, O., Heuchel, M., Böhning, M. and Hofmann, D., J. Polym. Sci., Part B: Polym. Phys. 46 5971 (2008).Google Scholar
4. Heuchel, M., Fritsch, D., Budd, P.M., McKeown, N.B and Hofmann, D., J. Membrane Sci. 318 8499 (2008).Google Scholar
5. Heuchel, M., Böhning, M., Hölck, O., Siegert, M.R. and Hofmann, D., J. Polym. Sci., Part B: Polym. Phys. 44 18741897 (2006).Google Scholar
6. Doghieri, F. and Sarti, G.C., Macromolecules 29 78857896 (1996).Google Scholar