Many emerging polymer-based materials incorporate the functionality of nanotechnological elements. Here we focus on a class of polymer gels that are cross-linked via MOF-like nanoparticles. The visco-elastic properties of these gels depends sensitively on the shape, size, and density of these metal-organic junctions, which in turn can be tuned via rational design. In the case where junction morphology is heterogeneous the relationship between microscopic network structure and macroscopic mechanical properties are difficult to predict. To better understand this relationship we utilize a hierarchy of numerical simulation techniques that range from atomistics molecular dynamics to abstract network models. These simulations are aimed at deepening our understanding of how nanoscale heterogeneity affects material properties.

Using simulation to explore nanoscale network heterogeneity in gel-forming polymer systems

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.