Research Overview
Over the last decade, there has been an explosive growth in our capability to synthesize nanoscale building blocks (NBBs). These NBBs possess a wide range of optical, structural, magnetic, and/or catalytic properties, suggesting that they can serve as the ideal design space for materials discovery spanning a diverse range of technologically open challenges.
Our group employs computational modeling and theory to develop strategies for designing colloidal, nanoparticle, and polymeric self-assembly involving combinations of NBBs into structures that exhibit multi-functional properties. Specifically, we aim to answer three broad questions:
1). How can we rapidly and accurately model novel complex building block monomers?
2). How can we understand and predict the self-assembly behaviors of NBBs?
3). How can we engineer experimentally realizable nanoscale and polymeric building blocks to target novel materials properties?
Research Tools and Approaches
Computational Methods Development
Theory-driven potential development for complex building block geometries in Monte Carlo and Molecular Dynamics
Coarse-Grained Force Field Parameterization
Develop simple potentials for complex building blocks to rapidly simulate colloids, nanoparticles, and polymers
Computational Self-Assembly and Phase Behaviors
Perform simulations of colloidal, nanoparticle, and polymer self-assembly to characterize assembly pathways, phase behaviors, and materials properties
Theory Development for Assembly Predictions
Derive first-principles driven theories to predict assembly morphologies and properties for use in materials design