25 citations · 26 across the 6 of their papers we have counts for
6 papers
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…
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…
X-ray and molecular dynamics study of the temperature-dependent structure of molten NaF-ZrF4
Anubhav Wadehra, Rajni Chahal, Shubhojit Banerjee +8
The local atomic structure of NaF-ZrF (53-47 mol%) molten system and its evolution with temperature are examined with x-ray scattering measurements and compared with $ab-initio…
ab initio informed inelastic neutron scattering for time-resolved local dynamics in molten MgCl2
Shubhojit Banerjee, Rajni Chahal, Alexander S. Ivanov +4
Ion dynamics that drive the transport and thermophysical properties of molten salts are poorly understood due to challenges in precisely quantifying the spatial and temporal fluctu…
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF4 Molten Salt
Rajni Chahal, Santanu Roy, Martin Brehm +3
LiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. Howeve…
Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts
Rajni Chahal, Shubhojit Banerjee, Stephen Lam
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio…