2 papers
cond-mat.mtrl-sci2026
Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts
Shubhojit Banerjee, Rajni Chahal-Crockett, Julian Barra +1
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals of…
cond-mat.mtrl-sci2024
Uncertainty and Exploration of Deep Learning-based Atomistic Models for Screening Molten Salt Properties and Compositions
Stephen T. Lam, Shubhojit Banerjee, Rajni Chahal
Due to extreme chemical, thermal, and radiation environments, existing molten salt property databases lack the necessary experimental thermal properties of reactor-relevant salt co…