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Molecular Simulation of the Water Uptake and Glass Transition of Sulfonated Copolyimides as Polyelectrolytes for Fuel Cell Applications

Published online by Cambridge University Press:  01 February 2011

N. Hu  and
A.T. Hsu
N. Hu
Affiliation:
Department of Mechanical Engineering, Indiana University - Purdue University Indianapolis, 723. W Michigan Street, Indianapolis, IN 46202, USA
A.T. Hsu
Affiliation:
Department of Mechanical Engineering, Indiana University - Purdue University Indianapolis, 723. W Michigan Street, Indianapolis, IN 46202, USA
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Abstract

Molecular dynamics and Grand Canonical Monte Carlo simulations have been used to obtain the glass transition temperatures and the water uptake for polyimides synthesized from Naphthalene-1, 4, 5, 8-tetracaboxylic dianhydride (NTDA), 2, 2'-benzidinedisulfonic acid (BDSA), 4, 4'-diaminodiphenylether-2, 2'-disulfonic acid (ODADS), and non-sulfonated diamine monomers. The glass transition temperature Tgs of these polyimide copolymers have been determined from plots of specific volumes versus temperatures above and below Tgs. The simulation results suggest that the ODADS-based polyimide membranes have lower Tgs and better mechanical properties than the BDSA-based polyimides, which can be attributed to high mobility of the backbones of ODADS as supported by the vectorial autocorrelation function (VACF) results of this study. In addition, comparisons of the simulated Tgs for ODADS-based polyimides of various degrees of hydration show that water content in polyimides may enhance their mechanical properties by lowering the Tgs. In the case of water uptake of these polyimide copolymers, the GCMC simulation results indicate better water solubility for more sulfonated polymers.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 856: Symposium BB – Multicomponent Polymer Systems-Phase Behavior, Dynamics, and Applications , 2004 , BB8.9
Copyright
Copyright © Materials Research Society 2005

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References

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