Rational materials design and development guided by a computational framework, validated by experimental measurements

Long-term Research Goals and Intellectual Focus: The intellectual focus of IRG1 is on the assembly of nanoscale building blocks into functional, tunable materials that operate at the meso- to macroscales. The ability to organize nanoscale components rationally, precisely, and collectively into larger-scale architectures will enable limitless possibilities for creating materials that are poised for broad impact in energy security, environmental sustainability, human health, and civil infrastructure. However, there is community consensus that coupled experimental and computational tools are a critical missing link for understanding materials function and scientific discovery at the mesoscale.

Our long-term research goal is to establish a computation-driven framework for understanding, predicting, and designing how nanocomponents dynamically assemble into complex mesoscale architectures. While the proposed framework is broadly applicable to a variety of systems, we will focus our investigation on two major materials systems where predictive mesoscale assembly has strong potential to lead to revolutionary scientific and technological advances.

Polymer-grafted nanocrystals (NCs): Solid-state NCs—here, composed of metal and metal-organic frameworks (MOFs)can be synthesized into various anisotropic shapes by controlling crystallographic nucleation and growth. When grafted with polymers, NCs assemble into a rich variety of non-close-packed architectures that are phases unto themselves and exhibit unique optical and catalytic properties.

Natural and synthetic proteins: Supramolecular protein arrays can be assembled through both chemically and genetically controlled molecular-level interactions. Reversible metal coordination, disulfide bonding, and synthetic linkers minimize the burden of designing and engineering extensive protein surfaces, while enabling the construction of porous and gel-like materials that are modular, responsive to external stimuli, and retain biological function.