6 papers
Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic Potentials
Atul C. Thakur, Harender S. Dhattarwal, Richard C. Remsing
Dielectric screening of electric fields is modified by interfaces and confinement, and any accurate description of interfacial chemistry necessitates properly modeling the nonunifo…
Oxygen vacancies beyond the dilute limit in doped CaMnO3 perovskites and implications for screening materials in thermochemical applications
Harender S. Dhattarwal, Colin M. Hylton-Farrington, Ian G. McKendry +2
Thermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has pred…
Electronic Fluctuations and Ionic Dynamics in Molten Silver Iodide
Harender S. Dhattarwal, Richard C. Remsing
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central…
Electronic Paddlewheels Impact the Dynamics of Superionic Conduction in AgI
Harender S. Dhattarwal, Richard C. Remsing
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed,…
Electronic paddle-wheels in a solid-state electrolyte
Harender S. Dhattarwal, Rahul Somni, Richard C. Remsing
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ult…
Dielectric Saturation in Water from a Long Range Machine Learning Model
Harender S. Dhattarwal, Ang Gao, Richard C. Remsing
Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical forc…