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cond-mat.mtrl-sci2023
First-principles molten salt phase diagrams through thermodynamic integration
Tanooj Shah, Kamron Fazel, Jie Lian +3
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate inter…
cond-mat.mtrl-sci2023
Improving the reliability of machine learned potentials for modeling inhomogenous liquids
Kamron Fazel, Nima Karimitari, Tanooj Shah +2
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological process…