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Multiscale Modeling of Nanoparticle Ionic Materials

Nanoparticle ionic materials (NIMs) is a new class of recently discovered organic-inorganic hybrids that combine organic polymers and inorganic structures in a single tunable platform. The goal of this project is to develop a hierarchy of simulation models that capture the unique interactions in NIMs at multiple length scales. For example, the two configurations of a model NIMs system shown below are separated by 86 ns and show that, despite the strong coulombic forces, ionic chains are mobile. This is accomplished via a "hoping" mechanism on the surface of a nanoparticle and to nearby particles.