Simulation of SFG spectra for de-icing molecules adsorbed on ice
One interesting question in ice / water interfaces is why some molecules act so effectively as de-icing agents or ice recrystallization inhibitors. Our group does molecular dynamics simulations on ice / water interfaces, and we're now working with an experimental collaborator on: 1) small molecule (methanol, acetone) adsorbates on ice, 2) de-icing agents like formate salts, and 3) recrystallization inhibitors (e.g. polyvinyl alcohol or PVA). We model the adsorption behavior and study how this impacts the structure and dynamics of the liquid film in contact with ice. Recently, we've become interested in simulating the actual experimental data, which is collected via sum frequency generation (SFG) spectroscopy of the water OH groups at the surface of ice.
We're a theoretical / computational chemistry group which develops new methods and new software to get computers to understand chemistry. Student researchers gain a deep understanding of programming (C++ and python) and simulation techniques.