They offer complex, dynamic environments in which atoms, ions and molecules evolve, transform or react to deliver desired function.
We seek to learn how hierarchical, dynamic solvent and solute correlations in complex atomic and molecular solutions emerge and evolve from atomistic solvation to form aggregates and large-scale correlated fluids that will steer the course of solution-based chemical transformations, ionic transport and crystallization.
Argonne has well-established programs on this theme already in place that can be expanded in scope and impact. For example, we are exploring solvation and atomic and molecular aggregation, anchored in research carried out at the Advanced Photon Source on the structure of liquids. As part of rapidly developing coherent X-ray scattering programs, we are also probing the hierarchical structure of solutions and both hard and soft matter.
Combining hard X-ray and spectroscopic probes with artificial intelligence to predict crystal synthesis pathways. We are pursuing the hypothesis that preformed structural building blocks in solutions and melts can be controlled to determine the course of reaction outcomes. Multimodal experimental probes in combination with machine learning and large-scale simulations will allow us to observe these premonitory structures, interpret their behavior and ultimately learn the underlying hierarchical rules of assembly.