Classical Simulations

Classical force field-based simulation methods overcome the system size limitations of quantum chemical simulation methods to model several phenomenal, for example, gas adsorption and storage phenomena in porous materials, and, more generally, the statistical behavior of systems in a condensed phase.  Our group develops force fields derived from first-principles data to accurately describe the governing host-guest interactions.  Classical simulations using these ab initio­-derived force fields are employed to investigate the adsorption and diffusion behavior of gases and industrial solvents in the adsorbent for various applications including carbon capture, hydrogen separation, and water harvesting and actinide chemistry in solution.