(553h) Molecular Dynamics Study on Hydrated Water-Soluble Dendrimer-Grafted Polymer Membrane for Pemfc
AIChE Annual Meeting
2006
2006 Annual Meeting
Computational Molecular Science and Engineering Forum
Molecular Modeling of Fuel Cells and Electrochemical Systems II
Thursday, November 16, 2006 - 2:42pm to 3:00pm
We have investigated a molecular architecture in which water-soluble dendrimers are grafted onto a linear polymer for application to polymer electrolyte membrane fuel cells. Using full-atomistic MD simulations, we examined the nanophase-segregation and transport in hydrated membrane consisting of such a new architecture. In order to determine the effect of the linear polymer backbone on the membrane properties, we simulated three different types of linear polymers: poly (epichlorohydrin) (PECH), poly (styrene) (PS) and poly (tetrafluoroethylene) (PTFE) in combination with the second-generation sulfonic poly aryl ethereal dendrimer, which results in PECH-D2, PS-D2, and PTFE-D2. From our simulations, we found that the extent of nanophase-segregation in the membrane increases in order of PECH-D2
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