Advanced Molecular Modeling at CRS4. A case study of proton conductivity within fuel cells

Detlef W. M. Hofmann, Liudmila N. Kuleshova, Bruno D'Aguanno, Lorenzo Pisani, Maria Valentini (CRS4 Renewable Energy Program)
The modeling of the membranes is of high interest to understand the underlying mechanism in detail. Main interest are an increased efficiency of fuel cells, i.e. improved proton conductivity, thermal resistance, and life time. The modeling of the proton conductivity was one of the challenging problems of theoretical chemistry. On the one hand conductivity is a cooperative effect of thousands of particles on the other hand it is strongly based on the hand-off of protons between water molecules including bond breaking and bond formation. The first excludes the application of quantum chemistry, the second was till this work not accessible to classical molecular modeling. We developed a new classical model, which allows us to model the proton conductivity.
Contacts: Dr. Detlef Hofmann hofmann@crs4.it

Category:

Science & Technology

Tags:

• CRS4
• Renewable Energy
• Molecular Modeling
• proton conductivity
• Proton conductors
• Hydrogen economy
• fuel cells