The ability to control the assembly of matter down to molecular level remains one of the grand challenges of science. Nature achieves complex architectures with advanced functions by self-assembly of simple organic building blocks. For example, enzymes display exquisite levels of structural and functional control by precise positioning of functional groups inside well-defined cavities organized by multiple supramolecular interactions. Research at ORNL targets functional self-assembled structures by combining the advantage of self-assembly with the power of computational design. This unique approach stands in direct contrast to the typical trial-and-error method still widely employed in molecular and materials synthesis. Specifically, de novo computer-aided design methods identify molecular building blocks that are programmed to self-assemble into complex architectures with predetermined functionalities. Examples of targeted functional structures are organic ligands for selective ion separations, cage receptors for environmental cleanup, or covalent organic frameworks for carbon dioxide capture. Research within the Chemical Science Division has used computationally-designed ligands with > 99.99% selectivity for capturing cesium ions over other cations. This technology is being deployed to help remediate caustic solutions stored in waste tanks at DOE’s Savannah River Site.
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