Title: Multi-scale Modeling Approach for Designing New Polymeric Materials in Fuel Cell Technology

Speaker: Dr. Seung Soon Jang, Georgia Institute of Technology

Date/Time: Tuesday, March 31, 2009 – 10:00 AM

Location: IPB/1154 (NM)

Brief Abstract: In order to develop new polymeric materials for fuel cell applications, we have applied multi-scale simulation approach.  In this talk, first, I will summarize our previous studies on Nafion, sulfonated PEEK and Dendrion in which we investigated the effect of various molecular variables such as monomeric sequence and polymer chain architectures on the nanophase-segregation and proton transport.  In these studies, we used full atomist simulation techniques to predict the most probable structures in the presence of water.  To evaluate the characteristics of the structures, we analyzed structure factor profiles, salvation of water and sulfonate group, and intermolecular structure in water phase.  From these studies, we found that the nanophase-segregation can be controlled as a function of the monomeric sequence and chain architecture determine and that the well-developed nanophase-segregation facilitates the proton transport.  And then, we will present 1) the parameterization of the properties of our interest for meso-scale simulations and 2) the results of the meso-scale simulations for the systems above-mentioned.  From the results obtained these studies, we believe that multi-scale modeling protocol is generic for any polymeric materials for fuel cell membrane application.

CSRI POC: Paul Crozier, (505) 845-9714