(4bk) Coarse-Grained Modeling of Polymers for Energy Applications

Ionomers, or copolymers containing a small fraction of charged monomers, have potential application as safe, mechanically stable solid electrolytes in batteries. Since conduction of only the cations is desired, ionomers with covalently bound anions have an inherent advantage over polyelectrolyte systems in which both the anion and cation are mobile. However, due to strong electrostatic interactions in these materials, counterion diffusion can be slow. Simulations and theory can provide a molecular level understanding of ion transport as a function of controllable parameters such as polymer architecture to aid in the future design of improved materials.

The focus of this poster will be molecular dynamics simulations of ionomer melts with regularly spaced charged beads. The ionic aggregate structure and counterion diffusion has been studied at various values of dielectric constant, spacing of the charged beads on the polymer, and the sizes of the charged beads and counterions. Related advanced polymers such as polyampholytes and hydronium conducting ionomers for fuel cell membranes are amenable to study through similar methods. The application of density functional theory to such systems will also be discussed.

*Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.