(Invited) Multiscale Simulations of Materials Degradation in Hydrogen Production and Storage Applications

Abstract

Most hydrogen production and storage technologies rely on controlled chemical or electrochemical reactions occurring at complex interfaces. However, under actual operating conditions, competing mechanisms of chemistry, transport, and phase evolution can activate other processes that compete with or deactivate the desired processes. In certain cases, such mechanisms can lead to critical degradation of materials and their performance. In this talk, I will discuss how multiscale, multiphysics materials modeling from atomistic to continuum scales is being applied to understand fundamentals of degradation in materials relevant to hydrogen technology. Topics will include modeling of competing reaction pathways for hydrogen-rich chemicals, secondary phase formation in high-temperature hydrogen environments, impeded transport pathways in metals for hydrogen storage, and corrosion and oxidation of secondary components and contacts. In each case, I will show how HPC-accelerated models are being integrated across scales and interfaced with microscopy and spectroscopy, as well as modern data science approaches, to gain new physicochemical understanding and guide efforts towards improvement. Examples will be drawn from current efforts within the DOE HydroGEN, HyMARC, and H2NEW hydrogen production and storage multi-laboratory consortia, as well as closely related activities within the Corrosion Science Strategic Initiative at Lawrence Livermore National Laboratory. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.