Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near silica surface. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. Production of hydrogen gas from water using Al nanoclusters is studied using Quantum molecular dynamics (QMD). We find a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Al<i><sub>n</sub></i> surface preferentially catalyzes hydrogen production. QMD simulations of hydrogen gas from water using LiAl alloy particles is also discussed. This research was done in collaboration with Rajiv Kalia, Aiichiro Nakan and Ken-ichi Nomura, USC, and Fuyuki Shimojo and Kohei Shimamura, Kumamoto University, Japan.

Reactive nanosystems: Billion atom reactive and quantum molecular dynamics simulations

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.