| About this Abstract |
| Meeting |
Materials Science & Technology 2011
|
| Symposium
|
Advanced Protective Coatings for Refractory Metals and Alloys
|
| Presentation Title |
Multimillion Atom Molecular Dynamics Simulations of Reactive Nanosystems |
| Author(s) |
Priya Vashishta |
| On-Site Speaker (Planned) |
Priya Vashishta |
| Abstract Scope |
Molecular Dynamics simulations are used to investigate critical issues in the area of structural and dynamical correlations, and reactive processes in nanostructured materials under extreme conditions. In this talk I will discuss two simulations: (1) Reactive molecular dynamics simulations of heated aluminum nanoparticles have been performed to study the fast oxidation reaction processes of the core (aluminum)−shell (alumina) nanoparticles and small complexes. (2) Hydrogen production by aluminum super atoms in water could provide a renewable energy cycle, if its reaction kinetics is accelerated. Quantum molecular dynamics simulation reveals rapid hydrogen production from water by an Al superatom consisting of a magic number of aluminum atoms, Al(n) (for instance, n = 12 or 17). We find a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Al(n) surface preferentially catalyzes hydrogen production. |
| Proceedings Inclusion? |
Definite: A CD-only volume |