First Principles Multiscale Reactive Dynamics Modeling and Simulations to Predict Structures, Properties, Kinetics, and Performance of Novel Energetic Materials for Improved Explosives and Propellants
Abstract
Research Summary and abstract (must be 1 page) Research Problem Current generations of high-energy density materials (HEDM) and high-energy dense oxidizers (HEDO) for ordnance and propulsion applications have developed slowly over the last century through intuition, inspiration, synthesis, experiment, and serendipity. To achieve the dramatically improved performance with reduced sensitivity and environmental impact required for next generation EM, the existing phenomenological models, based on fitting parameters to experiments are not adequate for assessing the many new designs under consideration. Technical Approaches We propose to complete our development of First Principles based Multiscale Reactive Dynamics (QM/ReaxFP/eFF) Modeling and Simulations that has been supported over the last decade ONR), to enable a new computation based paradigm into the development of the next generations of energetic materials to minimize environmental impact and sensitivity while maximizing energy release and controllability. We propose to develop, validate, and apply QM/ReaxFP/eFF Modeling and Simulations to PREDICT Structures, Properties, Kinetics, and Performance of Novel Energetic Materials (EM) for Improved Propellants and Explosives. The operative word here is PREDICT. We aim to establish a solid foundation for accurate descriptions of new EM that maintain the accuracy of QM for applications to new formulations. In this project we would work with the most creative synthetic chemists such at Klapöetke, Christe, and Shreeve to take their best ideas for novel fuels and oxidizers and predict the structures, kinetics, and detonation properties in advance of their synthesis (often difficult sometimes impossible). At the atomistic level we would predict the shock Hugoniot and Crussard condition (CJ point) to predict product distributions, detonation velocities and sensitivities to assess how performance, sensitivity, and environment impact depend on the molecular structure and composition. Anticipated outcome We expect that this new QM/ReaxFP/eFF integrated modeling and simulation methodology validated with experiment will enable a revolutionary new approach to developing new energetic ingredients and formulations for military applications with This would allow the experimental synthesis and characterization to focus on the materials systems predicted to have the best characteristics, dramatically decreasing the sensitivity and environmental impact while also decreasing the development costs and improving performance. Impact on DoD capabilities Our new validated QM/ReaxFP/eFF tools will be made available to the DoD modeling community for them to use in further applications and refinements in improved EM. The improved EM to be developed using these tools are critical to attaining increased efficiency and safety of ordnance, missile and propulsion systems for applications in Time-Critical Precision Strike, Naval Surface Fire Support, and other battlefield environments. These accurate descriptions of reaction kinetics could be incorporated into Cheetah to make our improved accuracy available to the EM community for bread boarding new formulations.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jun 03, 2016
- Source ID
- N000141612059
Entities
People
- William Andrew Goddard III
Organizations
- California Institute of Technology
- Office of Naval Research
- United States Navy