25 citations · 27 across the 10 of their papers we have counts for
10 papers
Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study
Sean Fayfar, Rajni Chahal, Danny Wang +7
Several next-generation fission reactor designs employ molten salts such as FLiBe (2LiF-BeF), with some concepts using fuel dissolved directly in the salt. During operation, fi…
Exploring the Capabilities of the Frontier Large Language Models for Nuclear Energy Research
Ahmed Almeldein, Mohammed Alnaggar, Rick Archibald +47
The AI for Nuclear Energy workshop at Oak Ridge National Laboratory evaluated the potential of Large Language Models (LLMs) to accelerate fusion and fission research. Fourteen inte…
Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials
Rajni Chahal, Luke D Gibson, Santanu Roy +1
Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-propertie…
Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry-Informed Transfer Learning
Julian Barra, Shayan Shahbazi, Anthony Birri +6
Optimally designing molten salt applications requires knowledge of their thermophysical properties, but existing databases are incomplete, and experiments are challenging. Ideal mi…
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…
Deep Learning Interatomic Potential Connects Molecular Structural Ordering to Macroscale Properties of Polyacrylonitrile (PAN) Polymer
Rajni Chahal, Michael D. Toomey, Logan T. Kearney +4
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental un…
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…