3 papers
cond-mat.mtrl-sci2023
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…
physics.chem-ph2022
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…
physics.comp-ph2019
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems
Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner +5
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents th…