Regensburg 2010 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 27: Poster: Organic Electronics and Photovoltaics

CPP 27.13: Poster

Wednesday, March 24, 2010, 17:30–19:00, Poster C

Proton Transport in Self-Assembling Organic Compounds — •Manuel Schrader and Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz

Organic phosphonic acid derivatives are promising materials as proton-conducting electrolytes in water-free proton exchange membrane fuel cells. In this work atomistic molecular dynamics simulations of phosphonic-acid functionalized organic conjugated compounds have been carried out. In order to conduct simulations, force fields for these molecules have been developed with the aid of first-principle calculations. In the simulations supramolecular self-assembly in columnar structures and formation of hydrogen bond networks leading to proton transport could be observed.