In this project funded by the Macromolecular, Supramolecular and Nanochemistry Program of the Chemistry Division and the Computational and Data-Enabled Science and Engineering Program, Douglas Vander Griend of Calvin College will study the step-by-step thermodynamic processes that lead to solution-phase self-assembly of supramolecular structures. To characterize such ensembles of molecules, equilibrium-restricted factor analysis (ERFA), a powerful mathematical deconvolution technique, is used on composite data. Specifically, raw absorbance data from a UV-Vis spectrophotometric titration can be modeled in order to ascertain 1) the number of distinct chemical species in solution, 2) the spectroscopic signature of each, and 3) the equilibrium constants for the reactions between them. In all, three supramolecular systems will be studied using this technique. Obtaining such detailed information about a system without having to chemically isolate any of the components will unlock the key design elements for various types of synergistic molecular organization. The broader impacts involve training undergraduate students, networking with collaborators and other researchers around the world to share knowledge about various forms of factor analysis, and making Sivvu?, the software program for ERFA, available through the internet.
Whether it is inside our bodies, as part of nanoscale machines, or as effective chemical sensors, molecules do some of their best work as ensembles; however, characterizing groups of various types of molecules and how they cooperate with each other is no straightforward task. Sometimes each component can be isolated and studied, but usually this method is unhelpful for sorting out how the components interact. This research project seeks to address this challenge by collecting data on a system as a whole, and then using powerful mathematical techniques to model the different molecules according to precise chemical laws. The specific focus is to probe how biomolecules rearrange themselves in solution and how smaller molecules join together to encapsulate target molecules. This research should help scientists understand how molecules specifically interact with each other in larger groups, and could lead to ways to design systems to perform useful technological functions.
