Materials like ion-selective membranes allow some types of charged particles (ions) to pass through while filtering out other types. Filtering ions is vitally important for making electrochemical devices like batteries, fuel cells, and water desalination systems function. We study the factors that determine which ions go through, and why, so we can engineer membranes with more precise filtering ability.
Our fundamental research on membranes is motivated by electrically-driven separation and energy processes such as electrodialysis and redox flow batteries. We perform lab-scale testing of electrochemical devices and use electrochemical techniques like impedance spectroscopy (EIS) to characterize membrane performance.
We employ atomistic simulations like density functional theory (DFT) and molecular dynamics (MD) to better understand experimentally-observed trends in ion selectivity. For example, simulations can generate rich information about the way electrons and water molecules arrange themselves around different ions, and how those factors affect interactions with engineered materials.
Our group strives to unlock new scientific opportunities by promoting state-of-the-art data management and analysis approaches enabled by software. For example, automated data processing makes it possible to investigate larger datasets while increasing standardization and reproducibility.