Engineering topics

Kulkarni, Ambarish

Publications and source records attributed to Kulkarni, Ambarish.

3 records

DOE OSTI2024

LLNL FY24 Aging and Lifetimes Exit Criteria: Milestone 9134, GC#2, EC#2

Surface chemistry of uranium from gases in the ambient atmosphere of the application environment presents significant challenges due to the high degree of reactivity of the substrate and the ubiquity of these gases in experimental setups. Relatively little is known about the chemical mechanism and reaction rates for the catalytic dissociation of atmospheric gases on solid plutonium or uranium as well as the degradation process to form the metal hydride. Experimental studies and age-aware modeling efforts would greatly benefit from detailed atomistic knowledge of the chemical reactivity in these materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Toward an ab Initio Description of Adsorbate Surface Dynamics

Not Available

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Heterogeneous electrocatalysis lies at the center of various technologies that could help enable a sustainable future. However, its complexity makes it challenging to accurately and efficiently model at an atomic level. Herein, we review emerging atomistic methods to simulate the electrocatalytic interface with special attention devoted to the components/effects that have been challenging to model, such as solvation, electrolyte ions, electrode potential, reaction kinetics, and pH. Additionally, we review relevant computational spectroscopy methods. Then, we showcase several examples of applying these methods to understand and design catalysts relevant to green hydrogen. We also offer experimental views on how to bridge the gap between theory and experiments. Finally, we provide some perspectives on opportunities to advance the field.

36 MATERIALS SCIENCE↗