We are investigating an emerging class of polymer gels that are cross-linked via the self-assembly of MOF-like nanoparticles known as metal-organic cages (MOCs). The number of ligands incorporated in a MOC depends on the intrinsic geometry of both the ligands and the coordinating metal ions, but experiments and simulations also indicate that the size of a given class of MOCs is polydisperse. The polymer tether between pairs of ligands biases where a ligand will associate and larger MOCs have more opportunities to form crosslinks. Therefore, factors such as the size and spatial distributions of the MOCs, tether length, and ligand density all have an impact on the the network that forms. We use stochastic simulations of network formation to collect statistics on how these parameters affect the network structure, and therefore bulk properties, of the gel formed. This information can be used to improve the rational design of gel forming systems.

Exploring the relationship between cage forming ligands and the network structure of their gels

251st National Meeting (2016)

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