With the support of the Macromolecular, Supramolecular and Nanochemistry Program of the Division of Chemistry, Professor Mesfin Tsige of the University of Akron will carry out research using theory and computer simulation to better understand how large, charged molecules called macroions interact and self-organize in liquid environments. These molecules are important in nature and in materials science, and they sometimes show unusual behaviors such as recognizing similar molecules or forming stable, hollow, shell-like structures resembling blackberries. These behaviors are not well explained by existing scientific models. The research could lead to new ways of designing materials for drug delivery, water purification, and other technologies. The project will also support education and workforce development by involving high school and undergraduate students in hands-on computational research. The research team will also collaborate with local industry to strengthen regional connections between academic research and real-world applications. This project will address a fundamental gap in understanding the physical principles that govern macroion self-assembly by employing a comprehensive suite of multiscale computational methods. All-atom molecular dynamics simulations will be used to calculate solvation shell energies, providing insight into the role of solvent quality and ion interactions. Potential of mean force (PMF) simulations will explore how macroions selectively ass