Ab Initio Study of Proton Dynamics at Interfaces

Molecular modeling of PT at dense arrays of protogenic surface groups (SGs) demands ab initio quantum mechanical calculations. The starting point for the development of a viable model of surface proton conduction in PEM is the self-organized PEM morphology at the mesoscopic scale. Eigure 2.30a illustrates the random array of hydrated and ionized sidechains that are anchored to the surface of ionomer bundles. 

A model for ab initio computational studies was created in Roudgar et al. (2006, 2008) on the basis of the following considerations. It was assumed that the interfacial dynamics of sidechains decouples from the dynamics of polymer aggregates. The supporting backbone aggregates are assumed to form an inert basal plane hydrophobic tails of SGs are fixed by their terminal carbon atoms at positions of a regular hexagonal lattice on this basal plane. 

---