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:‚Äč

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