NEUP CINR-20-19924: First-principles free energies by hybrid thermodynamic integration for phase equilibria and fission product solubility in molten salts

Using a novel hybrid framework for thermodynamic integration combining first-principles, molecular dynamics and continuum methods to calculate free energies, we will predict phase equilibria and solubility of fission products in molten salts, and benchmark them using Bayesian-targeted calorimetric, in-situ diffraction and spectroscopic experiments.

Additional Info

Field	Value
Awarded Institution	Rensselaer Polytechnic Institute
PI	Ravishankar Sundararaman