Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?

A Fleury and F Godey and P Laflamme and A Ghoufi and A Soldera, FUEL CELLS, 16, 675-681 (2016).

DOI: 10.1002/fuce.201600002

An extensive understanding in the molecular motions that occur in Nafion (R) should lead to important development of improved proton exchange membrane for use in fuel cells (PEMFC). As water molecules are added in the system, changes within the Nafion (R) chain definitely take place. To visualize such a process, molecular dynamics is especially useful. Can information gained at this level of details be useful to propose new molecules, with ultimately better physical properties, such as higher proton conductivity? For this purpose, we first computed non-bond parameters stemming from the study of the trifluorosufonic acid. They are inserted in the pcff force field. We then applied the procedure developed in our lab to extract the glass transition temperature of Nafion (R) with different water uptakes. The plasticization effect is first confirmed, fostering a molecular analysis. The particular behavior of the sulfur-sulfur distance is revealed, guiding the design of new monomers.

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