| 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. |
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| 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. |
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