Phase Equilibria

The calculation of phase diagrams for liquid-vapor and solid-vapor equilibrium are important for predicting distillation behavior, the miscibility of polymers with liquids, and the ability of pharmaceuticals to absorb water vapor, to name a few.
One factor that is being investigated is how the inclusion of nuclear quantum effects change the vapor-liquid phase equilbria compared with classical simulations. Nuclear quantum effects result in atoms being delocalized, with ligher atoms being more affected. A molecular model to electronic structure, which would allow a model to be developed without any knowledge of experimental values. However, nuclear quantum effects are usually neglected, and we do not know the consequences of this for phase equilibria.
Swelling of polymers with other liquids, creating polymer gels are promsing candidates to replace liquid electrolytes for fuel cell, dye-sensitized solar cell, and rechargeable lithium battery electrolytes. Polymer gels are more stable, safe, and have a higher energy density than liquids. We model these systems to optimize the movement of protons, iodide/tri-iodide, and lithium across the electrolyte.