Brandon Wood, Stanimir Bonev, Joel Varley, Patrick Shea, ShinYoung Kang, Tadashi Ogitsu, Keith Ray

As one of three member laboratories within the DOE Hydrogen Storage Materials Advanced Research Consortium (HyMARC), LLNL is involved in a number of activities relating to the foundational understanding of materials for solid-state hydrogen storage. QSG plays a particularly key role in this effort, drawing upon the multiscale integration of diverse methods such as Quantum Monte Carlo, density functional theory, ab initio molecular dynamics, kinetic Monte Carlo, and phase-field modeling. Current research topics include the following:

• High-accuracy techniques for improved prediction of physisorption in sp2 carbon and metal-organic framework materials, focusing on beyond-van der Waals interactions
• Role of solid-solid interfaces, phase nucleation, and growth process in the kinetics of complex metal hydride materials for hydrogen chemisorption
• Beyond-ideal thermodynamics of complex metal hydride materials, including entropic, anharmonic, and microstructural/interfacial contributions
• Chemical bond kinetics and correlated transport processes in hydrides
• Nonequilbrium mass transport through bulk, surface, and interfacial environments
• Surface phenomena, including hydrogen dissociation on metal hydrides and oxidized surfaces
• Theoretical spectroscopy simulations