3 papers
physics.chem-ph2024
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…
cond-mat.mtrl-sci2024
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…
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…