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Computational modelling and structural studies of perfluoro sulfonate ionomer membranes

J.A. Elliott
University of Cambridge, UK

Keywords: PEM Fuel Cell

ORAL Perfluoro sulfonate ionomer membranes (PIMs) consist of a “Teflon” (PTFE) backbone with sulfonic acid groups periodically substituted along the chain, and are of great commercial interest due to their peculiar ion transport properties. In particular, under certain conditions, these membranes are selectively conductive, passing cations but not anions. This makes them ideal as efficient membrane separators in redox fuel cells. It has been known for some time that the properties of PIMs derive from the microscopic phase separation of ionic material and the fluorocarbon matrix. However the precise nature of this remains controversial. In this paper, we present data from small angle X-ray scattering (SAXS) and molecular dynamics studies that provide convincing evidence that PIMs possess an ion-clustered morphology with a structural hierarchy. In particular, a model-independent instantiation of the segregation between polar and non-polar material can be obtained from a maximum entropy interpretation of the SAXS data. Such models are consistent with surface images of membranes taken with atomic force microscopy, and molecular dynamics simulations show that these structures demonstrate selective conductivity in the presence of an applied electric field.

NSTI Nanotech 2003 Conference Technical Program Abstract

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