Identifying elusive species in supramolecular systems with perga and nanoreactors

Professor Vander Griend at Calvin University received a $290,646 Project Grant award from the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) effective September 1, 2025 through August 31, 2028. The project delivers analytical and computational tools designed to identify elusive chemical species within dynamic supramolecular assemblies—a critical challenge in applications such as catalysis and separation processes where multiple chemical species operate simultaneously. The core deliverables include: (1) application of the Nanoreactor computational chemistry program to supramolecular solution mixtures, and (2) development of chemometric modeling approaches for spectroscopic titration data that enable simultaneous characterization of entire ensembles of chemical species in dynamic equilibrium. These analytical and computational tools will be made accessible to the broader scientific community through a dedicated website maintained by the awardee.

The project incorporates significant educational and workforce development components, providing research training opportunities to undergraduate students and contributing to STEM workforce preparation. No sub-awards are planned under this grant. The work addresses fundamental scientific challenges in molecular characterization while fulfilling the NSF's dual review criteria of intellectual merit and broader impacts through knowledge dissemination and educational engagement.

Abstract

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.- subawards are not planned for this award.