Identifying Elusive Species in Supramolecular Systems with PERGA and Nanoreactors

With the support of the Macromolecular, Supramolecular and Nanochemistry Program in the Division of Chemistry, Professor Vander Griend of Calvin University will explore approaches to identifying elusive chemical species that are formed in dynamic assemblies. The functionality of dynamic assemblies in many processes (such as catalysis and separation) depends on multiple chemical species operating in concert with each other. However, analyzing multipart mixtures without separating them is especially challenging. This project aims to address this challenge by developing analytical and computational tools that will be made accessible to other scientists via a website maintained by Prof. Vander Griend. This project will provide research training opportunities to undergraduate students and contribute to the preparation of STEM workforce. For this project, Prof. Vander Griend will rely on two main approaches. The first approach will explore the application of the Nanoreactor program, which is a cutting-edge computational chemistry tool developed by Prof. Martinez at Stanford University, to supramolecular solution mixtures. In the second approach, Prof. Vander Griend will leverage the chemometric modeling of spectroscopic titration data to simultaneously characterize the entire ensemble of chemical species that participate in the dynamic equilibrium processes. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.