Principal Investigator Adam Willard
This research project is aimed at enabling the rational design of a new class of metal-coordinated polymer materials. These materials utilize the strong but reversible bonds of coordination chemistry as a cross-linking motif. Because these coordination bonds are tunable through molecular design these materials can be engineered to exhibit novel structural and chemical properties. Recent advances in synthetic techniques, pioneered by our collaborators in the lab of Jeremiah Johnson (MIT Chemistry), have enabled precise control over the molecular precursors that comprise these materials. However, predicting the emergent properties of these materials based on the molecular details of their precursors continues to be a significant challenge.
The approach utilizes a hierarchy of simulation techniques ranging from all-atom molecular dynamics to abstract models for simulating the dynamic topology of polymer networks. We focus on exploring how heterogeneity in microscopic network structure affects macroscopic material properties such as the viscoelasticity and how these properties can be controlled through systematic variations in molecular structure.