Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials
Abstract
For large-scale atomistic simulations involving chemical reactions to study nanostructured energetic materials, we have designed linear-scaling molecular dynamics algorithms: 1) !rst-principles-based fast reactive force !eld molecular dynamics, and 2) embedded divide-and-conquer density functional theory on adaptive multigrids for quantum-mechanical molecular dynamics. These algorithms have achieved unprecedented scales of quantummechanically accurate and well validated, chemically reactive atomistic simulations [0.56 billion-atom !rst principles-based fast reactive force !eld molecular dynamics and 1.4 million-atom (0.12 trillion grid points) embedded divide-and-conquer density functional theory molecular dynamics] in addition to 18.9 billion-atom nonreactive space-time multiresolution molecular dynamics, with parallel ef!ciency as high as 0.953 on 1920 Itanium2 processors. These algorithms have enabled us to perform reactive molecular dynamics simulations to reveal various atomistic processes during 1) the oxidation of an aluminum nanoparticle, 2) the decomposition and chemisorption of an RDX (1, 3, 5-trinitro-1, 3, 5-triazine) molecule on an aluminum surface, and 3) shock-initiated detonation of energetic nanocomposite material (RDX crystalline matrix embedded with aluminum nanoparticles.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 2007
- Accession Number
- ADA550735
Entities
People
- Aiichiro Nakano
- Barrie E. Homan
- Kevin L. McNesby
- Priya Vashishta
- Rajiv K. Kalia
Organizations
- University of Southern California