The Energetic Materials ab Initio Reactive Molecular Dynamics and Kinetics Simulator
Abstract
Our objective is to extract from first-principles-based reactive dynamics simulations thedetails of the kinetics, dynamics, and mechanisms describing the solid state reactions ofcomplex condensed-phase composites and ceramics [particularly involving energetic materials(EM)] exposed to extreme conditions of pressure, temperature, and strain rates. To describe thelength scales and time scales required we propose a dedicated computational instrument usingthe latest in GPU and CPU technology to provide the detailed atomistic trajectories from whichwe will extract reaction mechanisms and kinetics parameters under realistic conditions ofpressure, temperature, and strain rates. We anticipate that this system will be able to describeperiodic cells of 100nm3 or ~150 million atoms with simulations at effective time scalesmilliseconds to seconds.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Sep 30, 2016
- Source ID
- N000141612901
Entities
People
- William Andrew Goddard III
Organizations
- California Institute of Technology
- Office of Naval Research
- United States Navy